aprop 111 user guide

Part Number: Aspen Properties® 11.1September 2001

Copyright (c) 1981-2001 by Aspen Technology, Inc. All rights reserved.

Aspen Plus®, Aspen Properties®, Aspen Engineering Suite, AspenTech®, ModelManager, the aspen leaf logo andPlantelligence are trademarks or registered trademarks of Aspen Technology, Inc., Cambridge, MA.

BATCHFRAC and RATEFRAC are trademarks of Koch Engineering Company, Inc.

All other brand and product names are trademarks or registered trademarks of their respective companies.

This manual is intended as a guide to using AspenTech’s software. This documentation contains AspenTechproprietary and confidential information and may not be disclosed, used, or copied without the prior consent ofAspenTech or as set forth in the applicable license agreement. Users are solely responsible for the proper use of thesoftware and the application of the results obtained.

Although AspenTech has tested the software and reviewed the documentation, the sole warranty for the softwaremay be found in the applicable license agreement between AspenTech and the user. ASPENTECH MAKES NOWARRANTY OR REPRESENTATION, EITHER EXPRESSED OR IMPLIED, WITH RESPECT TO THISDOCUMENTATION, ITS QUALITY, PERFORMANCE, MERCHANTABILITY, OR FITNESS FOR APARTICULAR PURPOSE.

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DivisionDesign, Simulation and Optimization SystemsAspen Technology, Inc.Ten Canal ParkCambridge, MA 02141-2201USAPhone: (617) 949-1000Fax: (617) 949-1030

Aspen Properties 11.1 User Guide Contents • iii

Contents

For More Information........................................................................................................xvTechnical Support.............................................................................................................xvi

Contacting Customer Support ..............................................................................xviHours ...................................................................................................................xviiPhone ...................................................................................................................xviiFax ......................................................................................................................xviiiE-mail .................................................................................................................xviii

The User Interface 1-1

Overview ..........................................................................................................................1-1The Aspen Properties Main Window ...............................................................................1-1

Aspen Properties Toolbars....................................................................................1-3The Data Browser.............................................................................................................1-3

The Data Browser Content ...................................................................................1-4Displaying Forms and Sheets in the Data Browser ..............................................1-5Status Indicators ...................................................................................................1-6Using Next............................................................................................................1-6Using the Previous and Next Sheet Buttons.........................................................1-7Using the Go Back and Go Forward Buttons .......................................................1-7

Using the Object Manager................................................................................................1-8Deleting Objects and Clearing Forms ..................................................................1-8

Using the Expert System When You Make Changes .......................................................1-9Using Shortcut Keys.......................................................................................................1-10

General Shortcut Keys........................................................................................1-10Shortcut Keys for Editing ...................................................................................1-10Shortcut Keys for Working with Files................................................................1-11Shortcut Keys for Help .......................................................................................1-11Shortcut Keys for Plotting ..................................................................................1-11Shortcut Keys for Making Calculations .............................................................1-11Shortcut Keys for Viewing .................................................................................1-11

Supplying Comments .....................................................................................................1-12

Creating an Aspen Properties Problem 2-1

Overview ..........................................................................................................................2-1Property Calculations Using Aspen Properties ................................................................2-1

iv • Contents Aspen Properties 11.1 User Guide

Creating a New Problem...................................................................................................2-2Starting Aspen Properties and Creating a New Problem......................................2-3Creating a New Problem in Aspen Properties ......................................................2-3

Selecting a Template ........................................................................................................2-4About the Built-In Templates ...............................................................................2-4

Completing Input Specifications ......................................................................................2-4Completion Status for the Problem ......................................................................2-5Completion Status on Forms ................................................................................2-5

About the Templates.........................................................................................................2-7About the General Template.................................................................................2-7About the Petroleum Template.............................................................................2-9About the Gas Processing Template...................................................................2-11About the Air Separation Template....................................................................2-12About the Chemicals Template ..........................................................................2-13About the Electrolytes Template ........................................................................2-14About the Specialty Chemicals Template ..........................................................2-15About the Pharmaceuticals Template .................................................................2-16

Using the Online Examples Library ...............................................................................2-16Accessing the Online Example Library..............................................................2-16

Using Aspen Properties Help 3-1

Overview ..........................................................................................................................3-1Getting Help .....................................................................................................................3-1

Using the Back Button..........................................................................................3-2Searching for Help on a Topic..........................................................................................3-2Displaying Help on Dialog Boxes, Forms and Sheets......................................................3-2Displaying Help on Screen Elements ...............................................................................3-2Getting Step by Step Help ................................................................................................3-3Getting Reference Information.........................................................................................3-3Getting Printed Information..............................................................................................3-3

Printing Help.........................................................................................................3-3Getting Printed Documentation ............................................................................3-3

Linking to Aspen Tech Home Page..................................................................................3-4Contacting Aspen Properties Technical Support..............................................................3-4Improving Help.................................................................................................................3-5

Global Information 4-1

Overview ..........................................................................................................................4-1About Global Information ................................................................................................4-1Entering Global Specifications.........................................................................................4-2

Global Sheet .........................................................................................................4-2Description Sheet..................................................................................................4-4Accounting Sheet..................................................................................................4-4Diagnostic Sheet ...................................................................................................4-5

Setup Calculation Options................................................................................................4-5Calculations Sheet ................................................................................................4-6

Aspen Properties 11.1 User Guide Contents • v

Flash Convergence Sheet......................................................................................4-8System Sheet.........................................................................................................4-9Limits Sheet..........................................................................................................4-9

Units of Measure ............................................................................................................4-10Selecting Units of Measure.................................................................................4-10

Report Options................................................................................................................4-13

Specifying Components 5-1

Overview ..........................................................................................................................5-1Forms for Specifying Component Information ................................................................5-2About Databanks ..............................................................................................................5-2

Contents and Use of the Aspen Properties Databanks .........................................5-3Specifying Components from a Databank........................................................................5-4Specifying Non-Databank Components ...........................................................................5-7

Using the User-Defined Component Wizard........................................................5-8Adding a Component......................................................................................................5-14

Inserting a Component........................................................................................5-14Renaming a Component .................................................................................................5-15Deleting a Component ....................................................................................................5-15Reordering the Component List .....................................................................................5-16Generating Electrolyte Components and Reactions .......................................................5-16

Generating the List of Components....................................................................5-17Identifying Solid Components........................................................................................5-20

Conventional Solids............................................................................................5-21Nonconventional Solids......................................................................................5-21

About Component Attributes .........................................................................................5-21Assigning Attributes to Conventional Components ...........................................5-22Assigning Attributes to Nonconventional Components .....................................5-23

Specifying Supercritical (HENRY) Components...........................................................5-24Defining a Set of Henry’s Components ..............................................................5-24

Specifying UNIFAC Groups ..........................................................................................5-24Defining Component Groups..........................................................................................5-25

Defining a Component Group ............................................................................5-26

Physical Property Methods 6-1

Overview ..........................................................................................................................6-1What Is a Property Method?.............................................................................................6-2Creating New Property Methods ......................................................................................6-2Available Property Methods.............................................................................................6-3

Ideal Property Methods ........................................................................................6-3Equation of State Property Methods.....................................................................6-3Activity Coefficient Property Methods ................................................................6-3Property Methods for Special Systems.................................................................6-5

Choosing a Property Method............................................................................................6-6Recommended Property Methods for Different Applications..............................6-6Guidelines for Choosing a Property Method......................................................6-10

vi • Contents Aspen Properties 11.1 User Guide

Specifying the Global Property Method.............................................................6-12Specifying a Local Property Method..................................................................6-12

Defining Supercritical Components ...............................................................................6-12Using Free Water Calculations.......................................................................................6-13

Specifying Properties for the Free Water Phase.................................................6-14Special Method for K-Value of Water in the Organic Phase .............................6-14

Specifying Electrolyte Calculations ...............................................................................6-15Modifying Property Methods .........................................................................................6-16

Modifying a Built-in Property Method...............................................................6-16Making Advanced Modifications to a Property Method....................................6-17

Property Methods for Nonconventional Components ....................................................6-18Nonconventional Property Models.....................................................................6-18Specifying the Models for Nonconventional Components.................................6-19

Physical Property Parameters and Data 7-1

Overview ..........................................................................................................................7-1About Parameters and Data ..............................................................................................7-1Determining Property Parameter Requirements...............................................................7-2

Minimum Parameter Requirements......................................................................7-2Parameter Requirements for Henry’s Law............................................................7-3Parameter Requirements for Thermodynamic Reference State ...........................7-3

Retrieving Parameters from Databanks............................................................................7-4Retrieving Pure Component Parameters...............................................................7-4Retrieving Equation-of-State Binary Parameters .................................................7-5Retrieving Activity Coefficient Binary Parameters..............................................7-6Retrieving Henry’s Law Constants .......................................................................7-7Retrieving Electrolyte Binary and Pair Parameters..............................................7-7

Entering Property Parameters...........................................................................................7-7Forms for Entering Property Parameters ..............................................................7-8How to Enter Property Parameters .......................................................................7-8Entering Pure Component Constants....................................................................7-9Entering Pure Component Correlation Parameters ............................................7-10Entering Parameters for Nonconventional Components ....................................7-11Entering Scalar Binary Parameters.....................................................................7-12Entering Temperature-Dependent Binary Parameters........................................7-13Entering Binary Parameters from DECHEMA ..................................................7-13Estimating Binary Parameters for Activity Coefficient Models ........................7-15Entering Electrolyte Pair Parameters..................................................................7-15Entering Ternary Parameters ..............................................................................7-16

Using Tabular Data and Polynomial Coefficients..........................................................7-18Tabpoly Properties..............................................................................................7-19How Aspen Properties Uses Tabular Data and Polynomial Coefficients ..........7-20Entering Tabular Data ........................................................................................7-21Entering Polynomial Coefficients for the General Polynomial Model ..............7-23Adjusting Reference States for Tabular Data and Polynomials .........................7-24Adjusting Tabular Data or Polynomials for the Effect of Pressure....................7-25

Aspen Properties 11.1 User Guide Contents • vii

Using Property Data Packages .......................................................................................7-26Using a Data Package .........................................................................................7-26Ammonia-Water Data Package ..........................................................................7-26Ethylene Data Package .......................................................................................7-26Using Electrolyte Amines Data Packages ..........................................................7-27Flue Gas Treatment Data Package......................................................................7-28Formaldehyde-Methanol-Water Data Package ..................................................7-28Glycol Dehydration Data Package .....................................................................7-28Pitzer Data Packages ..........................................................................................7-29Methyl-amine Data Package...............................................................................7-29Using Other Electrolyte Data Packages..............................................................7-30

Making Property Calculations 8-1

Overview ..........................................................................................................................8-1Making the Calculation ....................................................................................................8-1

Controlling the Calculation ..................................................................................8-2Reinitializing Calculation .....................................................................................8-2Viewing the Status of the Calculation ..................................................................8-2Checking the Status of Calculation ......................................................................8-3Checking the Calculation History.........................................................................8-4

Making the Calculation on the Aspen Properties Server..................................................8-4Specifying Calculation Settings and User Databanks ......................................................8-5

Allow Run Only When Input is Complete ...........................................................8-5Edit Keyword Input Data Before Starting Calculation.........................................8-5Copy Data Regression and Property Constant Estimation Results onto PropertyParameter Forms...................................................................................................8-6

Examining Results and Generating Reports 9-1

Overview ..........................................................................................................................9-1Viewing Calculation Results Interactively.......................................................................9-1Checking the Completion Status ......................................................................................9-2

Checking Completion Status in the Control Panel ...............................................9-2Checking Completion Status in the History File ..................................................9-3

Generating a Report..........................................................................................................9-3Export a Report File .............................................................................................9-4

Working with Plots 10-1

Overview ........................................................................................................................10-1About Plots .....................................................................................................................10-1Step 1: Displaying the Data ............................................................................................10-2Step 2: Generating a Plot ................................................................................................10-2

Using the Plot Wizard ........................................................................................10-2Generating a Plot by Selecting Variables ...........................................................10-5

Step 3: Customizing the Appearance of a Plot ...............................................................10-6Adding and Modifying Annotation Text ............................................................10-6Changing Plot Properties ....................................................................................10-7

viii • Contents Aspen Properties 11.1 User Guide

Working with Plots.......................................................................................................10-12Updating Plots When Results Change..............................................................10-12Adding Data to Plots ........................................................................................10-13Deleting Data Points and Curves from Plots ....................................................10-13Displaying a Different Range of Data on a Plot...............................................10-14Changing Plot Defaults.....................................................................................10-14Printing a Plot ...................................................................................................10-15

Managing Your Files 11-1

Overview ........................................................................................................................11-1File Formats in Aspen Properties ...................................................................................11-2

Aspen Plus Backup Files (*.bkp) .......................................................................11-2Backup Files (*.aprbkp) .....................................................................................11-4Cape-Open Property Package File (*.cota) ........................................................11-5Document Files (*.aprop) ...................................................................................11-5History Files (*.his) ............................................................................................11-6Input Files (*.aprinp) ..........................................................................................11-6Report Files (*.rep).............................................................................................11-7Run Messages Files (*.cpm)...............................................................................11-7Summary Files (*.sum).......................................................................................11-8Template Files (*.aprt) .......................................................................................11-9

Opening Aspen Properties Files ...................................................................................11-10Using the Favorites List....................................................................................11-11

Saving Aspen Properties Files......................................................................................11-11Exporting Aspen Properties Files .................................................................................11-12

Types of Files You Can Export ........................................................................11-12Importing Aspen Properties Files .................................................................................11-12

Types of Files You Can Import ........................................................................11-13Deciding How to Save Aspen Properties Problem Definition .....................................11-13Managing Files in a Client-Server Environment..........................................................11-14

Specifying the Working Directory on the Host Computer ...............................11-14Saving Files ......................................................................................................11-14Viewing and Saving the History File ...............................................................11-14Specifying the Text Editor................................................................................11-15

Customizing Your Aspen Properties Environment 12-1

Overview ........................................................................................................................12-1Choosing Settings for the Current Problem....................................................................12-1Customizing Settings for All Problems..........................................................................12-2

Using Toolbars ...................................................................................................12-2Specifying Default Options ............................................................................................12-3

Using the General Tab........................................................................................12-4Using the Component Data Tab .........................................................................12-5Using the Plots Tab.............................................................................................12-8Using the Remote Server Tab.............................................................................12-8Using the Startup Tab .........................................................................................12-9

Aspen Properties 11.1 User Guide Contents • ix

Using the Upward Compatibility Tab ................................................................12-9Using the Window Menu..............................................................................................12-10

Using Workbook Mode ....................................................................................12-10Customizing Application Template Files .....................................................................12-11

Specifying Electrolyte Chemistry 13-1

Overview ........................................................................................................................13-1About Electrolytes Chemistry ........................................................................................13-1Specifying Electrolyte Chemistry...................................................................................13-2

Defining Stoichiometry for Electrolyte Chemistry ............................................13-4Defining Equilibrium Constants for Electrolyte Chemistry...............................13-7

Property Sets 14-1

Overview ........................................................................................................................14-1About Property Sets........................................................................................................14-1Defining a Property Set ..................................................................................................14-2

Using the Search Dialog Box .............................................................................14-3Specifying Phase Qualifiers................................................................................14-3Specifying Temperature and Pressure Qualifiers ...............................................14-3

User-Defined Properties .................................................................................................14-3

Analyze Properties 15-1

Overview ........................................................................................................................15-1About Property Analysis ................................................................................................15-1Generating Property Analyses Interactively...................................................................15-2

Pure Component Properties ................................................................................15-2Properties for Binary Systems ............................................................................15-4Residue Curves ...................................................................................................15-9

Generating Property Analyses Using Forms ................................................................15-10Creating A Property Analysis Using Forms.....................................................15-11Pure...................................................................................................................15-12Binary ...............................................................................................................15-12Generic..............................................................................................................15-12Pressure-Temperature Envelopes .....................................................................15-14Residue Curves .................................................................................................15-15

Examining Property Analysis Results ..........................................................................15-16References ....................................................................................................................15-16

Estimating Property Parameters 16-1

Overview ........................................................................................................................16-1About Property Estimation .............................................................................................16-1What Property Parameters Can Aspen Properties Estimate? .........................................16-2Required Information for Parameter Estimation ............................................................16-6Defining Molecular Structure Using the General Method .............................................16-6

Atoms Numbers and Types ................................................................................16-7

x • Contents Aspen Properties 11.1 User Guide

Defining Molecular Structure Using Method-Specific Functional Groups....................16-7Identifying Parameters to be Estimated..........................................................................16-8

Estimating Pure Component Parameters ..........................................................16-10Estimating Temperature-Dependent Properties................................................16-11Estimating Binary Parameters ..........................................................................16-12Estimating UNIFAC Group Parameters ...........................................................16-13Using Experimental Data to Improve Estimated Parameters ...........................16-14Comparing Estimated Parameters to Experimental Data .................................16-17Examining Parameter Estimation Results ........................................................16-18

Using Estimated Parameters.........................................................................................16-18Saving Estimation Results Automatically ........................................................16-19Not Saving Estimation Results Automatically .................................................16-19

Regressing Property Data 17-1

Overview ........................................................................................................................17-1Setting Up a Regression .................................................................................................17-2Selecting a Property Method ..........................................................................................17-2Entering Supplemental Parameters.................................................................................17-3Fitting Pure Component Data .........................................................................................17-3Entering Pure Component Data......................................................................................17-3Fitting Phase Equilibrium and Mixture Data..................................................................17-4Entering Phase Equilibrium and Mixture Data...............................................................17-4Generating Binary VLE and LLE Data ..........................................................................17-8Entering Standard Deviations of Measurements ............................................................17-9Plotting Experimental Data ..........................................................................................17-10Formulating a Regression Case ....................................................................................17-10

Specifying Parameters to be Regressed............................................................17-12Thermodynamic Consistency Test for VLE Data ........................................................17-13Evaluating the Accuracy of Known Model Parameters ...............................................17-14Running the Regression................................................................................................17-14Using Regression Results .............................................................................................17-15

Examining Regression Results .........................................................................17-15Plotting Regression Results ..............................................................................17-17Comparing Results from Several Cases ...........................................................17-18Retrieving Data From DETHERM and the Internet.........................................17-18

Petroleum Assays and Pseudocomponents 18-1

Overview ........................................................................................................................18-1About ADA/PCS ............................................................................................................18-2Creating Assays ..............................................................................................................18-2

Defining an Assay Using the Components Specifications Selection Sheet .......18-3Defining an Assay Using the Assay/Blend Object Manager..............................18-3

Entering Assay Data .......................................................................................................18-3Entering a Distillation Curve and Bulk Gravity Value.......................................18-3Entering a Gravity Curve....................................................................................18-4Entering a Molecular Weight Curve...................................................................18-5

Aspen Properties 11.1 User Guide Contents • xi

Entering Light-Ends Analysis ............................................................................18-5Entering Petroleum Property Curves..................................................................18-6Entering Viscosity Curves ..................................................................................18-7

Creating a Blend .............................................................................................................18-8Defining a Blend Using the Components Specifications Selection Sheet..........18-8Defining a Blend Using the Assay/Blend Object Manager................................18-8

Entering Blend Specifications ........................................................................................18-9Specifying Assay Analysis Options ...............................................................................18-9About Pseudocomponents ............................................................................................18-10Generating Pseudocomponents.....................................................................................18-11Defining Pseudocomponents and Entering Pseudocomponent Properties ...................18-12

Entering Basic Properties for Pseudocomponents............................................18-13Entering Temperature-Dependent Properties for Pseudocomponents..............18-14

About Pseudocomponent Property Methods ................................................................18-15Creating Pseudocomponent Property Methods ............................................................18-16Modifying Petroleum Property Definitions..................................................................18-17Defining a New Petroleum Property ............................................................................18-18Examining ADA/PCS Results......................................................................................18-19

Examining ADA Results ..................................................................................18-19Examining Pseudocomponent Property Results...............................................18-19

Working with Other Windows Programs 19-1

Overview ........................................................................................................................19-1About Copying, Pasting, and OLE .................................................................................19-1

Copying and Pasting Data ..................................................................................19-2Copying and Pasting Plots and Other Images ..................................................19-11

Creating Active Links Between Aspen Properties and Other Windows Applications.19-11Creating Active Links Between an Aspen Properties Result and another WindowsApplication .......................................................................................................19-12Creating Active Links from a Windows Application to Aspen Properties InputFields ................................................................................................................19-15

Saving and Opening Files with Active Links...............................................................19-18Saving Files with Active Links ........................................................................19-18Opening Files with Active Links......................................................................19-19

Using the Aspen Properties ActiveX Automation Server 20-1

Overview ........................................................................................................................20-1About the Automation Server.........................................................................................20-2

Using the Automation Server .............................................................................20-2Viewing the Properties and Methods of Aspen Properties Objects................................20-3

Objects Exposed by Aspen Properties................................................................20-3The Aspen Properties Tree Structure..................................................................20-5

Using the Variable Explorer to Navigate the Tree Structure..........................................20-5Example of Using the Variable Explorer ...........................................................20-6

Navigating the Tree Structure in the Automation Interface ...........................................20-7Example to Illustrate a Collection Object...........................................................20-7

xii • Contents Aspen Properties 11.1 User Guide

Dot Notation for Navigating the Tree.................................................................20-8Data Values.....................................................................................................................20-9Node Attributes...............................................................................................................20-9

Value-related Attributes ...................................................................................20-10Meta-data Attributes for Records .....................................................................20-10Attributes for Variable Nodes...........................................................................20-11Attributes for Multi-dimensioned Variables Nodes .........................................20-11Other Attributes ................................................................................................20-11

Physical Quantities and Units of Measure....................................................................20-11Retrieving Units of Measure.............................................................................20-11Converting the Units of Measure for a Value...................................................20-12Changing the Units of Measure for the Aspen Properties Run ........................20-13

Referencing Non-Scalar Variables in the Automation Interface..................................20-14Accessing Variables With a Single Identifier: Column Temperature Profile ..20-16Accessing Variables with 2 Identifiers: Column Composition Profile ............20-17Accessing Variables With 3 Identifiers: Reaction Coefficients .......................20-19

Controlling a Calculation from an Automation Client .................................................20-21Members of Aspen Properties Classes .........................................................................20-22

Members of Classes HappLS and HappIP .......................................................20-22Members of Class IHNode ...............................................................................20-23Members of Class IHNodeCol .........................................................................20-25Members of Class IHAPEngine .......................................................................20-27

Aspen Properties Excel Calculator 21-1

Overview ........................................................................................................................21-1About Aspen Properties Excel Calculator ......................................................................21-1Adding Aspen Properties Excel Calculator to the Excel Environment ..........................21-2Using Aspen Properties Excel Calculator ......................................................................21-2

Setting a Property Package .................................................................................21-3Selecting Components ........................................................................................21-4Selecting Properties ............................................................................................21-4Selecting Units....................................................................................................21-5Using Properties Functions.................................................................................21-6

Aspen Properties Excel Functions..................................................................................21-8PureComponent Constant ...................................................................................21-9VaporPressure...................................................................................................21-10PureProperty .....................................................................................................21-11MixtureProperty................................................................................................21-12

Flash Calculations.........................................................................................................21-13PVFlash ............................................................................................................21-13PHFlash ............................................................................................................21-15TPFlash.............................................................................................................21-16TVFlash ............................................................................................................21-17THFlash ............................................................................................................21-18PVFlash3 ..........................................................................................................21-19PHFlash3 ..........................................................................................................21-20

Aspen Properties 11.1 User Guide Contents • xiii

TPFlash3...........................................................................................................21-21TVFlash3 ..........................................................................................................21-22THFlash3 ..........................................................................................................21-23UnitsConversion ...............................................................................................21-24Example of Using the Aspen Properties Excel Calculator ...............................21-25

xiv • Contents Aspen Properties 11.1 User Guide

Aspen Properties 11.1 User Guide About This Manual • xv

About This Manual

The Aspen Properties User Guide provides step-by-stepinstructions for using Aspen Properties® to build and use aproperty calculation model.

The first twelve chapters describe the Aspen Properties userinterface and explains how to perform the basic tasks for creatingand running calculations. Topics include:

• Creating a calculation model

• Entering the required information, such as components andphysical property data

• Running the calculation

• Examining results

The remaining chapters contain procedures for using additionalAspen Properties capabilities:

• Reactions and chemistry

• Estimating property parameters

• Regressing property data

• Petroleum assays and pseudocomponents

• Working with other Windows™ programs

• The Aspen Properties ActiveX® automation interface

For More InformationOnline Help Aspen Properties has a complete system of onlinehelp and context-sensitive prompts. The help system contains bothcontext-sensitive help and reference information. For moreinformation about using Aspen Properties help, see theAspen Properties User Guide, Chapter 3.

Aspen Properties application examples A suite of sampleAspen Properties calculations illustrating specific processes isdelivered with Aspen Properties.

Aspen Engineering Suite Installation Guide This guideprovides instructions on installation of Aspen Properties and otherAES products.

xvi • About This Manual Aspen Properties 11.1 User Guide

Aspen Physical Property System reference manual series Aspen Physical Property System reference manuals providedetailed technical reference information. These manuals includebackground information about the physical properties methods andmodels available in Aspen Properties, tables of Aspen PhysicalProperty System databank parameters, group contribution methodfunctional groups, and other reference information. The setcomprises:

• Physical Property Methods and Models

• Physical Property Data

The Aspen Properties manuals are delivered in Adobe portabledocument format (PDF) on the Aspen Plus Documentation CD.

Technical SupportWorld Wide Web For additional information about AspenTechproducts and services, check the AspenTech World Wide Webhome page on the Internet at: http://www.aspentech.com/

Technical resources AspenTech customers with a valid licenseand software maintenance agreement can register to access theOnline Technical Support Center athttp://support.aspentech.com/

This web support site allows you to:

• Access current product documentation

• Search for tech tips, solutions and frequently asked questions(FAQs)

• Search for and download application examples

• Submit and track technical issues

• Send suggestions

• Report product defects

• Review lists of known deficiencies and defects

Registered users can also subscribe to our Technical Support e-Bulletins. These e-Bulletins are used to proactively alert users toimportant technical support information such as:

• Technical advisories

• Product updates and Service Pack announcements

Customer support is also available by phone, fax, and email forcustomers with a current support contract for this product. For themost up-to-date phone listings, please see the Online TechnicalSupport Center at http://support.aspentech.com.

Contacting CustomerSupport

http://support.aspentech.com/

Aspen Properties 11.1 User Guide About This Manual • xvii

The following contact information was current when this productwas released:

Support Centers Operating Hours

North America 8:00 – 20:00 Eastern Time

South America 9:00 – 17:00 Local time

Europe 8:30 – 18:00 Central European time

Asia and Pacific Region 9:00 – 17:30 Local time

SupportCenters

Phone Numbers

1-888-996-7100 Toll-free from U.S., Canada, Mexico

1-281-584-4357 North America Support Center

NorthAmerica

(52) (5) 536-2809 Mexico Support Center

(54) (11) 4361-7220 Argentina Support Center

(55) (11) 5012-0321 Brazil Support Center

(0800) 333-0125 Toll-free to U.S. from Argentina

(000) (814) 550-4084 Toll-free to U.S. from Brazil

SouthAmerica

8001-2410 Toll-free to U.S. from Venezuela

(32) (2) 701-95-55 European Support Center

Country specific toll-free numbers:

Belgium (0800) 40-687

Denmark 8088-3652

Finland (0) (800) 1-19127

France (0805) 11-0054

Ireland (1) (800) 930-024

Netherlands (0800) 023-2511

Norway (800) 13817

Spain (900) 951846

Sweden (0200) 895-284

Switzerland (0800) 111-470

Europe

UK (0800) 376-7903

(65) 395-39-00 SingaporeAsia andPacificRegion

(81) (3) 3262-1743 Tokyo

Hours

Phone

xviii • About This Manual Aspen Properties 11.1 User Guide

Support Centers Fax Numbers

North America 1-617-949-1724 (Cambridge, MA)1-281-584-1807 (Houston, TX: both Engineering andManufacturing Suite)1-281-584-5442 (Houston, TX: eSupply Chain Suite)1-281-584-4329 (Houston, TX: Advanced Control Suite)1-301-424-4647 (Rockville, MD)1-908-516-9550 (New Providence, NJ)1-425-492-2388 (Seattle, WA)

South America (54) (11) 4361-7220 (Argentina)(55) (11) 5012-4442 (Brazil)

Europe (32) (2) 701-94-45

Asia and PacificRegion

(65) 395-39-50 (Singapore)(81) (3) 3262-1744 (Tokyo)

Support Centers E-mail

North America [email protected] (Engineering Suite)[email protected] (Aspen ICARUS products)[email protected] (Aspen MIMI products)[email protected] (Aspen PIMS products)[email protected] (Aspen Retail products)[email protected] (Advanced Control products)[email protected] (Manufacturing Suite)[email protected] (Mexico)

South America [email protected] (Argentina)[email protected] (Brazil)

Europe [email protected] (Engineering Suite)[email protected] (All other suites)[email protected] (CIMVIEW products)

Asia and PacificRegion

[email protected] (Singapore: Engineering Suite)[email protected] (Singapore: All other suites)[email protected] (Tokyo: Engineering Suite)[email protected] (Tokyo: All other suites)

Fax

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Aspen Properties 11.1 User Guide The User Interface • 1-1

C H A P T E R 1

The User Interface

OverviewFor help on the parts of the user interface, see one of the followingtopics:

• The Aspen Properties main window

• The Data Browser

• The Object Manager

For more information on getting help on buttons, menus and otherscreen items, see Chapter 3.

The Aspen Properties Main WindowWhen you start Aspen Properties, the main window appears withthe Components Specification form open. You can close this formto see the Aspen Properties main window:

You can open other windows, such as Plot windows or DataBrowser windows, from the Aspen Properties main window.

Tip: You can display a window by selecting it from the Windowmenu. You can arrange the windows by selecting Tile or Cascadefrom the Window menu.

1-2 • The User Interface Aspen Properties 11.1 User Guide

The parts of the Aspen Properties main window are:

Window Part Description

Titlebar Horizontal bar at top of window that displaysthe problem ID.Problem 1 is the default ID until you give theproblem a name.

Menubar Horizontal bar below the titlebar. Gives thenames of the available menus.

Toolbar Horizontal bar below the menubar. Containsbuttons that when clicked, performcommands.

Next Button Invokes the Aspen Properties expert system.Guides you through the steps required tocomplete your problem specification.

Status Area Displays status information about the currentproblem.


Use the buttons on the toolbars to perform actions quickly andeasily.

The default toolbars are shown here:

The Data BrowserThe Data Browser is a sheet and form viewer with a hierarchicaltree view of the available calculation input, results, and objects thathave been defined.

Aspen PropertiesToolbars


To open the Data Browser:

• Click (Data Browser button) on the Data Browser toolbar.

– or –

• From the Data menu, click Data Browser.

The Data Browser also appears when you open any form.

Use the Data Browser to:

• Display forms and sheets and manipulate objects

• View multiple forms and sheets without returning to the Datamenu, for example, when checking Properties Parameters input

• Edit the sheets that define the input for the propertiescalculation

• Check the status and contents of a problem

• See what results are available

The content of the Data Browser window are:

Data Browser Content Description

Form Displays sheets where you can enter data orview results

Menu Tree Hierarchical tree of folders and forms

Status Bar Displays status information about an object

Prompt Area Provides information to help you make choicesor perform tasks

Go to a Different FolderEnables you to select a folder or form to display.

Up One Level Takes you up one level in the Menu Tree

Folder List Displays or hides the Menu Tree

Units Units of measure used for the active form

Go Back button Takes you to the previously viewed form

Go Forward button Takes you to the form where you last chose theGo Back Button

Input/Results ViewMenu

Allows you to view folders and forms for Inputonly, Results only, or All

Previous Sheet button Takes you to the previous input or result sheetfor this object

Next Sheet button Takes you to the next input or result sheet forthis object

Comments button Allows you to enter comments for an object

Status button Displays any messages generated during the lastcalculation related to a particular form

Next button Invokes the Aspen Properties expert system.Guides you through the steps required tocomplete your problem specification.

The Data BrowserContent


Use the Data Browser to view and edit the forms and sheets thatdefine the input and display the results for the property calculation.When you have a form displayed, you can view any sheet on theform by clicking on the tab for that sheet.

There are several ways to display forms. You can display a form ina new Data Browser by using:

• The Data menu

• The Check Results button on the Control Panel, the CheckResults command from the Calculate menu, or the CheckResults button on the Calculation toolbar

• The Setup, Components, or Properties buttons on the DataBrowser toolbar

• The Next button on the Data Browser toolbar

• The Data Browser button on the Data Browser toolbar

You can move to a new form within the same data browser byusing the:

• Menu tree

• Object Managers

• Next button on the Data Browser

• Previous Form and Next Form buttons (<<, >>)

• Go Back and Go Forward buttons (�, �)

• Select View menu

• Up One Level button

Here is an example of a form, the Components SpecificationsSelection form.

Displaying Forms andSheets in the DataBrowser


Status indicators display the completion status for the entirecalculation as well as for individual forms and sheets.

The status indicators appear:

• Next to sheet names on the tabs of a form

• As symbols representing forms in the Data Browser menu tree

This table shows the meaning of the symbols that appear:

This Symbol On an Means

Input form Required input complete

Input form Required input incomplete

Input form No data entered

Mixed form Input and Results

Results form No results present (calculations have notbeen performed)

Results form Results available without Errors orWarnings (OK)

Results form Results available with Warnings

Results form Results available with Errors

Results form Results inconsistent with current input(input changed)

Input folder No data entered

Input folder Required input incomplete

Input folder Required input complete

Results folder No results present

Results folder Results available – OK

Results folder Results available with Warnings

Results folder Results available with Errors

Results folder Results inconsistent with current input(input changed)

A form is a collection of sheets.

Click (Next button) to move to the next input form or menu atany point in Aspen Properties.

Use Next to:

• Guide you through the required and optional input bydisplaying messages

• Tell you what you need to do next

• Ensure you do not make incomplete or inconsistentspecifications, even when you change options andspecifications you have already entered

Status Indicators

Using Next


This table shows what happens if you click Next:

If Using Next

The sheet you are on isincomplete.

Displays a message listing the input you mustprovide to complete the sheet

The sheet you are on iscomplete.

Takes you to next required input sheet for thecurrent object

You have selected anobject that is complete

Takes you to next object or the next step inmaking a calculation.

You have selected anobject that is incomplete

Takes you to the next sheet you mustcomplete.

You can browse through sheets and forms sequentially by usingthe Previous Sheet and Next Sheet buttons on the Data Browsertoolbar. These buttons take you through input sheets, results sheets,or both, depending on the current selection of the Input/ResultsView menu button in the Data Browser toolbar.

To view the next sheet in a series, click (Next Sheet button).

To view the previous sheet, click (Previous Sheet button).

You can trace through previously viewed forms using (GoBack button). The Go Back button can be clicked many times tocontinue through a reverse sequence of the forms you have viewed.

When you have gone back once, (Go Forward button) isenabled, so you can return to the form that you were on.

Using the Previousand Next SheetButtons

Using the Go Backand Go ForwardButtons


Using the Object ManagerEvery calculation object has a unique ID. When you select a folderin the Data Browser tree that contains several calculation objects,an Object Manager form appears in the form area of the DataBrowser. See this example:

Use the Object Manager buttons to perform the followingfunctions:

Button Description

New Create a new object. You will be prompted for the ID forthe object.The forms for the object will display.

Edit Display the forms for the object

Delete Delete the object

Clear Delete the data for an object. The object still exists.

Rename Rename the object

Hide Temporarily remove an object from the calculation,without deleting it.

Reveal Put a hidden object back into the calculation

Not all functions are available for all objects.

You can delete the following from a calculation:

• A component, from the Components Specification Selectionsheet

• Other input, such as an Analysis, using the Data Browser or anObject Manager

Deleting Objects andClearing Forms


When you delete input, all references to the deleted object (even onother forms) are automatically deleted. If this results in aninconsistent or incomplete specification, the Expert System marksthe affected forms as incomplete, and the Next function takes youto any incomplete sheets.

When you delete a component from the Components Specificationselection sheet, all references to the component on other forms aredeleted. However, on the Parameters forms, the parameter valuesyou entered are not deleted. You must clear the values or specifyanother component.

You cannot delete:

• Sheets that do not represent objects, such as the Setup forms

• Properties Parameters (Binary or Pair) and Molecular Structureobjects

However, you can clear these sheets of all existing input andrestore their default values. To do this, click Clear from an ObjectManager.

Using the Expert System When YouMake ChangesThe Aspen Properties Expert System (the Next function):

• Tells you when your specifications are inconsistent orincomplete

• Guides you through reconciling changes

If the field where you want to enter data is inactive, the Prompt forthe field tells you why. To make the field active, delete anyconflicting entries or options. If you change an option orspecification that makes other entries inconsistent, AspenProperties displays a dialog box asking if you want to temporarilyoverride the error.

Click Yes if you want to continue without correcting theinconsistency error. Then go to the affected fields and make themconsistent with the new specification.

The affected forms are marked incomplete until you reconcile thespecifications. The Expert System guides you to the incompletesheets.


Using Shortcut KeysSee one of the following topics for a list of shortcut keys:

• General shortcut keys

• Editing

• Working with files

• Help

• Plotting

• Making calculations

• Viewing

This table shows general shortcut keys:

Item Shortcut Key

Close active window ALT+F4

Copy CTRL+C

Context Help F1

Cut CTRL+X

Display popup menu SHIFT+F10

Display next MDI-childwindow

CTRL+F6

Paste CTRL+V

Print CTRL+P

Redo CTRL+Y

Save CTRL+S

Select All CTRL+A

Switch to next window ALT+F6

What’s This Help SHIFT+F1

This table shows the shortcut keys for editing:

Item Shortcut Key

Copy CTRL+C

Delete DEL

Paste CTRL+V

Rename CTRL+M

Select All CTRL+A

General ShortcutKeys

Shortcut Keys forEditing


This table shows the shortcut keys for working with files:

Item Shortcut Key

Export CTRL+E

Import CTRL+T

New CTRL+N

Open CTRL+O

Print CTRL+P

Save CTRL+S

This table shows the shortcut keys for help:

Item Shortcut Key

Context Help F1

Display popup menu SHIFT+F10

What’s This Help SHIFT+F1

This table shows the shortcut keys for plotting:

Item Shortcut Key

Display Plot CTRL+ALT+P

Parametric Variable CTRL+ALT+Z

Plot Wizard CTRL+ALT+W

X-Axis Variable CTRL+ALT+X

Y-Axis Variable CTRL+ALT+Y

This table shows the shortcut keys that you can use when makingcalculations:

Item Shortcut Key

Check Results CTRL+F8

Connect to Engine SHIFT+F7

Reinitialize SHIFT+F5

Calculate F5

Settings CTRL+F7

This table shows the shortcut keys that you can use for viewing:

Item Shortcut Key

Annotation CTRL+ALT+L

Bookmarks F3

Control Panel F6

Global Data CTRL+ALT+G

History CTRL+ALT+H

Input Summary CTRL+ALT+I

Report CTRL+ALT+R

Shortcut Keys forWorking with Files

Shortcut Keys forHelp

Shortcut Keys forPlotting

Shortcut Keys forMaking Calculations

Shortcut Keys forViewing


Supplying CommentsYou can write notes or keep track of information by enteringcomments for particular forms. Each object has just one Commentsform that you can access from any input or results form for theobject.

To enter comments on a form:

1 Click the Comments button on the Data Browser toolbar.If there are no existing comments, the button looks like this:

.

If there are existing comments, the button looks like this:

2 Enter your one line description in the Description box of theComments form.

The description is printed in the Aspen Properties report.

3 Enter your comments in the Comments area of the Commentsform.

4 OK to close the Comments form.

Aspen Properties 11.1 User Guide Creating an Aspen Properties Problem • 2-1

C H A P T E R 2

Creating an Aspen PropertiesProblem

OverviewFor help on creating an Aspen Properties Problem, see one of thefollowing topics:

• Creating a New Problem

• Selecting a Template

• Completing the input specifications

• About the templates

• Using the Online Examples Library

Property Calculations Using AspenPropertiesAspen Properties is AspenTech’s physical property data andanalysis tools. You can use Aspen Properties to prepare a completeproperty package to represent an industrial process for use withAspen Plus® and Aspen B-JAC. It is also used to provide rigorousphysical properties for Batch Plus. In future releases of AspenEngineering Suite, other products such as Aspen Custom Modelerwill use Aspen Properties directly.

You can use Aspen Properties to estimate a wide range ofproperties from molecular structure, regress parameters fromlaboratory data, and analyze the behavior of the chemical systemsof interest. You can also use the Aspen Properties Excel PropertyCalculator to develop specialized Excel applications. The ExcelProperty Calculator provides rigorous thermodynamic and

2-2 • Creating an Aspen Properties Problem Aspen Properties 11.1 User Guide

transport properties as well as phase equilibrium calculations usingdata you define in Excel.

Aspen Properties allows you to perform a wide range of additionaltasks. You can:

• Interface results to spreadsheets

• Share input and results among other Windows applicationsusing OLE

Aspen Properties contains data, properties, built-in defaults,reports, and other features and capabilities developed for specificindustrial applications, such as petroleum calculation. For moreinformation about industry-specific defaults and features, seeSelecting a Template.

The following four calculation types are available in AspenProperties Tools menu:

CalculationType

Description Use to

Analysis Interactive PropertyAnalysis.

Perform property analysis bygenerating tables and plots ofphysical property values

Assay DataAnalysis

Assay data analysis/pseudocomponentsgeneration

Analyze assay data, generatepseudo components andestimate their characterizationparameters.

Estimation Property constantestimation

Estimate property parameters.

Regression Data regression. Cancontain propertyconstant estimation andproperty analysiscalculations.

Fit physical property modelparameters required by AspenProperties to measured purecomponent, VLE, LLE andother mixture data.

Creating a New ProblemFollow these instructions to either:

• Start Aspen Properties and create a new problem StartingAspen Properties and Creating a New Problem

• Create a new problem when you are already in AspenProperties Creating a New Problem in Aspen Properties


To start Aspen Properties and create a new problem:

1 Start Aspen Properties from the Start Menu or by double-clicking the Aspen Properties icon on your desktop.

2 On the Aspen Properties Startup dialog box, click theappropriate button to create a new problem using a BlankProblem or a Template, then click OK.

3 If you choose a blank problem, the Aspen Properties mainwindow opens with the Components Specifications form andyou can begin specifying your problem.

4 If you choose a Template, follow the steps below.

5 In the New dialog box, select the type of template and the unitsyou wish to use, from the list. For more information onchoosing a Template, see Selecting a Template.

6 Click OK.

7 If the Connect to Engine dialog box appears, specify where theAspen Properties calculation engine will execute.

To create a new problem if you are already in Aspen Properties:

1 Save the current problem if you want to open it later.

2 From the File menu, click New.

3 A dialog box appears, asking if you want to close the currentproblem before opening a new problem. Click Yes, No, orCancel:

If youchoose

This happens

Yes The current run will be closed, and the new run will open in theexisting Aspen Properties window.

You will be given the option to save the current run before thenew run opens.

No The current run will remain active in the existing window, and anew run will open in a second Aspen Properties window.

Cancel You will be returned to the current run.

4 In the New dialog box, select the type of Template and theunits you wish to use, from the list. For more information onchoosing a Template, see Selecting a Template.

5 Click OK.

Starting AspenProperties andCreating a NewProblem

Creating a NewProblem in AspenProperties


Selecting a TemplateWhen starting a new problem, you can start with a blank problemor you can begin with a Template. Templates set defaultscommonly used by specific industries for:

• Units of measurement

• Default setting for Free-Water option

• Property method

• Other application-specific defaults

For information about creating your own templates, seeCustomizing Application Template Files.

There are built-in Templates for the following applications:

• Air Separation

• Chemicals

• Electrolytes

• Gas Processing

• General

• Petroleum

• Pharmaceuticals

• Specialty Chemicals

For each Template, you can select either metric or English units ofmeasurement as a default units set. Other units sets are alsoavailable.

Completing Input SpecificationsFollow these basic steps to complete the required and optionalinput specifications:

1 Enter required input specifications on the following forms inthe Data Browser:

Forms Specify

Setup Global calculation options

Components Conventional chemical components, petroleumassays, and pseudocomponents.

Physical Properties Methods and data to use for calculating physicalproperties

About the Built-InTemplates


2 Provide additional specifications if needed by opening the DataBrowser and using the Reactions and Setup ReportOptionsforms.

Tip: Although you can enter most specifications in any order, it isbest to use Next and let the Aspen Properties Expert System guideyou.

The completion status for the problem appears in the status bar.When completing the input specifications, you see the followingstatus messages:

This statusmessage

Means You can

Required InputIncomplete

Input specificationsare incomplete.

Use Next from the main windowor Data Browser toolbars to findout what you must specify tocomplete the input specificationsand to go to forms that areincomplete.

Required InputComplete

Required inputspecifications arecomplete.

Start the calculation or enteroptional specifications.

The completion status for the active form or menu appears in thestatus bar of the Data Browser. When completing inputspecifications for a new run, you see the following statusmessages:

This statusmessage

Means You can

Required InputIncomplete

Input specificationsfor the form orobject areincomplete.

Use Next from the Data Browsertoolbar to find out what you mustspecify to complete the inputspecifications.

Input Complete Required inputspecifications forthe form or objectare complete.

Enter specifications for otherforms or start the calculation.

In the Data Browser menu tree, symbols indicate the inputcompletion status.

Completion Status forthe Problem

Completion Status onForms

Completion StatusIndicators in the DataBrowser Menu Tree


On forms, the completion status for each individual sheet isdisplayed on the sheet tab:

Symbol Means

Input specifications for the sheet are incomplete.

Click the tab of the incomplete sheet– or –Use Next

Input specifications for the sheet are complete.The required input has been entered by the user.

(blank) Input for this sheet is optional.

When you are on an Object Manager for an Analysis, Property dataor other object, the completion status for each object appears in theStatus column.

Status message Means You can

Input Incomplete Input specificationsfor the object areincomplete.

Use Next from the Data Browsertoolbar to go to an incompleteform, or select an incompleteobject from the Object Manager,and click Edit.

Input Complete Required inputspecifications forthe object arecomplete.

Use Next from the Data Browsertoolbar to go to the next step, orenter optional specifications byselecting an object from theObject Manager and clicking Edit.

Results Present Results are present View results, make input changes,and re-run the calculation

Input Changed Results are present,the inputspecifications havebeen changed andthe input iscomplete.

View results, make further inputchanges, and re-run thecalculation

Completion StatusIndicators on Sheets

Completion Status forObjects


About the TemplatesThere are built-in Templates for the following applications:

• Air Separation

• Chemicals

• Electrolytes

• Gas Processing

• General

• Petroleum

• Pharmaceuticals


Use the General Template for a wide range of vapor-liquidapplications. The General Template defines the following unitssets. These units sets are also available in all other Templates.

Unit-Set Temp Pres MassFlow

MoleFlow

EnthalpyFlow

VolumeFlow

ENG F psi lb/hr lbmol/hr Btu/hr cuft/hr

MET K atm kg/hr kmol/hr cal/sec l/min

METCBAR C bar kg/hr kmol/hr MMkcal/hr cum/hr

METCKGGM C kg/sqcm kg/hr kmol/hr MMkcal/hr cum/hr

SI K n/sqm kg/sec kmol/sec watt cum/sec

SI-CBAR C bar kg/hr kmol/hr watt cum/hr

ENG is the default English units set for General Template.

METCBAR is the default metric units set for General Template.

The General Template sets the following defaults.

Specification Default

Physical property method None

Flow-basis for input Mole

About the GeneralTemplate

General TemplateDefaults


The General Template defines the following property sets. Theseproperty sets are also available in many of the other Templates.

PropertySet

Description

HXDESIGN Thermal and transport properties in SI units needed byheat exchanger design programs and ADVENT, including:

Mass vapor fraction

Mass flow rate for total, vapor, and liquid phases

Mass enthalpy for total, vapor, and liquid phases

Mass density for total, vapor, and liquid phases

Mass heat capacity for total, vapor, and liquid phases

Pseudo-critical pressure for total, vapor, and liquid phases:

Viscosity for vapor and liquid phases

Thermal conductivity for vapor and liquid phases

Average molecular weight for total, vapor, and liquidphases

THERMAL Thermal properties, including:

Vapor and liquid phase enthalpy

Vapor and liquid phase heat capacity

Vapor and liquid phase thermal conductivity

TXPORT Transport properties, including:

Vapor and liquid phase mass density

Vapor and liquid phase viscosity

Liquid phase surface tension

VLE Vapor-liquid equilibrium component information,including:

Component fugacity coefficient in vapor and liquid phases

Component activity coefficient in liquid phase

Pure component vapor pressure

VLLE Vapor-liquid-liquid equilibrium component information,including:

Component fugacity coefficient in each phase

Component activity coefficient in each liquid phase

Pure component vapor pressure

General TemplateProperty Sets


The Petroleum Template defines defaults commonly used in thepetroleum industry. It is also appropriate for petrochemicalapplications such as ethylene plants, which involve petroleumfractions as feedstocks.

This table shows the defaults used:

Specification English Default Metric Default

Units F, psi, lb/hr, lbmol/hr,MMBtu/hr, bbl/day

C, bar, kg/hr, kmol/hr,MMkcal/hr, bbl/day

Physical propertymethod

None None

Free water Yes Yes

Because petroleum applications encompass a wide range of boilingfractions/ components and process conditions, this Template doesnot have a default physical property method. These methods areused most frequently:

• BK10

• CHAO-SEA

• GRAYSON

• RK-SOAVE

• PENG-ROB

• IDEAL

You should consider additional methods for various operationswithin a refinery (such as ELECNRTL for sour water strippers andamine treatment units, and UNIFAC for aromatic extraction).

Aspen Properties provides comprehensive methods for analyzingassay data and automatically generating pseudocomponents. Youcan select from five built-in pseudocomponent property methods tocharacterize pseudocomponents. You can also enter curves ofpetroleum properties, such as sulfur and metal contents. AspenProperties tracks these properties throughout the flowsheet. Youcan use them in design specifications, optimization constraints, andobjective functions.

About the PetroleumTemplate


In Aspen Properties, many properties can be used to characterizestreams in a refinery.

The Petroleum Template includes property sets for many widelyused petroleum-related properties.

Property Set Description

CUTS-E Standard liquid volume flow of petroleum cuts at 100º Fintervals. Valuable for concise reporting of streamcomposition.

CUTS-M Mass flow rate of petroleum cuts at 50º C intervals.Valuable for concise reporting of stream composition.

D86-5 ASTM D86 temperature at 5 liquid volume %

D86-95 ASTM D86 temperature at 95 liquid volume %

GASPROPS Vapor phase properties, including:

Compressibility factor for a mixture

Actual volume flow

Standard vapor volume flow

Heat capacity ratio (CP/CV)

KINVISC Kinematic viscosity at 100°F and 212°F or 40°C and100°C (dry basis)

LIGHT Petroleum characteristics for light distillates (dry basis),including:

Reid vapor pressure

Flash point based on API method

Aniline point

MIDDLE Petroleum characteristics for middle distillates (drybasis), including:

Cetane number

Flash point based on API method

Pour point based on API method

Aniline point

PETRO General petroleum properties on dry basis, including:

Standard liquid volume flow (bbl/day) and (bbl/hr)

Standard API gravity

Standard specific gravity

Watson UOP K-factor

True boiling point distillation curve

ASTM D86 distillation curve

ASTM D1160 distillation curve

TBP-5 True boiling point temperature at 5 liquid volume %

TBP-95 True boiling point temperature at 95 liquid volume %

PETRO is the default for stream results.

Petroleum Property Sets


The large number of pseudocomponents and distillation curves in apetroleum application can result in a lengthy stream report.

The Petroleum Template defines several stream report format(TFF) options so you can view or print subsets of streaminformation:

TFF Displays

PETRO-E State variables, stream flows, properties, distillationcurves, and component flows. Standard volume flows ofthe 100°F petroleum cuts if CUTS-E property set wasselected

PETRO-M State variables, stream flows, properties, distillationcurves, component flows. Mass flows of the 50°Cpetroleum cuts if CUTS-M property set was selected

PET-COMP Only component flow and total flow results

PET-CURVE Only distillation curve stream results

PET-PROP Only state variables, stream flows, properties, and flowsof petroleum cuts

The Gas Processing Template defines defaults commonly used inthe gas processing industry. For example, stream flows arestandard vapor volume flows in millions of standard cubic feet perday or millions of standard cubic meters per hour.

The gas processing defaults are:


English units F, psi, lb/hr, MMscfd, MMbtu/hr, MMcuft/hr

Metric units C, bar, tonne/hr, MMscmh, MMkcal/hr, cum/hr


Peng-Robinson

Flow basis Mole with MMscfd or MMscmh

Stream reportcompositions

Mole flow with MMscfd or MMscmh

MMscfd is millions of standard cubic feet per day.

MMscmh is millions of standard cubic meters per hour.

Peng-Robinson is the default method for calculating physicalproperties. For many gas processing applications, such as gassweetening, gas dehydration, and the Claus process, you may wantto select other physical property methods. For example, you maywant to use the ELECNRTL method together with the specialamines data package for gas sweetening.

Petroleum Stream ReportOptions

About the GasProcessing Template


This Template also provides property sets commonly needed in gasprocessing applications:


CRITICAL Pseudo critical properties, including:

Pseudo critical temperature

Pseudo critical pressure

Pseudo critical volume

GASPROPS General gas properties, including:

Compressibility factor

Actual volume flow

Standard vapor volume (MMscfd or MMscmh)

Heat Capacity Ratio (CP/CV) for mixture

TDEW Dew point temperature

Use the Air Separation Template for cryogenic air separationcalculations. The defaults are:


English units F, psi, lb/hr, lbmol/hr, Btu/hr, cuft/hr

Metric units C, bar, kg/hr, kmol/hr, watt, cum/hr


Peng-Robinson

Components included O2, N2, AR

Flow basis Mole

Stream reportcomposition

Mole flow and mole fraction

These Aspen Properties unit operation models are used extensivelyin air separation calculations:

Model Description

RadFrac Rigorous distillation

MultiFrac Multiple column calculation

HeatX Rigorous heat exchange

MHeatX Cold box heat exchange

The MultiFrac model is especially useful for modeling the double-and triple-column systems typically found in air plants. MultiFracsolves these interlinked column systems as a single unit, withoutrecycle flow estimates.

Air plants are highly heat-integrated. You can specify heat streamsto model the complex heat integration between units.

Gas Processing PropertySets

About the AirSeparation Template


The air separation property sets are:


CRITICAL Pseudo critical properties, including:

Pseudo critical temperature

Pseudo critical pressure

Pseudo critical volume

GASPROPS General gas properties, including:

Compressibility factor

Actual volume flow

Standard vapor volume (MMscfd or MMscmh)

Heat Capacity Ratio (CP/CV) for mixture

TBUBBLE Bubble point temperature

TDEW Dew point temperature

The Chemicals Template is suitable for a wide range of chemical(non-electrolyte) applications. It is also appropriate forpetrochemical applications, such as MTBE production and VCMplants, where feedstocks are defined in terms of chemicalcomponents.

The defaults are:



Metric units C, bar, kg/hr, kmol/hr, MMkcal/hr, cum/hr

Physical property method NRTL

Flow basis Mole

Stream report composition Mole flow

The default base property method is NRTL, which has wideapplication for low-pressure ideal and non-ideal chemical systems.Aspen Properties has several additional activity coefficient modelsand equations of state for modeling chemical systems. Forexample, for systems containing organic acids, use NRTL-HOC,WILS-HOC, or UNIQ-HOC methods. For chemical systems athigh pressures, use an equation-of-state method, such as RK-ASPEN, SR-POLAR, PRWS, PRMHV2, or PSRK.

Each activity coefficient and equation-of-state model has a largedatabank of binary interaction parameters suitable for modelingchemical systems. Aspen Properties automatically retrieves anddisplays these binary parameters. If the database does not havebinary parameters for a component pair, Aspen Properties canestimate the missing binary parameters for your application .

If you have measured data for your chemical system you can useAspen Properties to regress model parameters. Aspen Properties

Air Separation PropertySets

About the ChemicalsTemplate


has interactive tools for analyzing the properties and vapor-liquidequilibrium of chemical systems.

See General Template Property Sets to see the built-in propertysets, which are the same as the General Template.

The Electrolytes Template is used for applications that requirerigorous modeling of electrolyte species. You can use thisTemplate in any application where electrolytes are important.

The defaults are:



Metric units C, bar, kg/hr, kmol/hr, MMkcal/hr, cum/hr

Physical property method ELECNRTL

Components included H2O

Flow basis Mass

Stream report composition Mass flow

Stream report format Displays all electrolyte properties that arerequested in property sets

The ELECNRTL property method model is recommended forrigorously modeling electrolyte systems.

Aspen Properties has a large built-in databank of electrolytereactions and interaction parameters for many electrolyte systems.The Aspen Properties Electrolytes Wizard generates electrolyteschemistry automatically and interactively, so you can control thespecies and reactions to include in your calculation.

The built-in property sets are:

Property Set Property Description

FAPP Apparent component mole flow

FTRUE True component mole flow

LVOLFLOW Liquid volumetric flow

MASSCONC Mass concentration

MOLECONC Mole concentration

PH pH at current temperature

SOLINDEX Solubility index

TBUBBLE Bubble point temperature

VMOLFLOW Component mole flows in vapor phase

VMOLFRAC Component mole fractions in vapor phase

WXAPP Apparent component mass fraction

WAPP Apparent component mass flow

XTRUE True component mole fraction

About theElectrolytes Template

Electrolytes PropertySets


The Specialty Chemicals Template is for specialty chemicalapplications, with or without electrolytes. You can view streamresults on a:

• Concentration basis

• Per batch basis, if you select the Batch-Operations reportoption

The defaults for this Template are:


English units F, psi, lb/hr, lbmol/hr, Btu/hr, gal/hr

Metric units C, bar, kg/hr, kmol/hr, kcal/hr, l/hr


NRTL

Flow basis Mass

Stream reportcomposition

Mass flow

Stream report format Displays standard properties, plusconcentration and batch stream report, ifrequested. Electrolyte properties are alsodisplayed if an electrolyte method andelectrolyte property set are selected.

The default base property method is NRTL, which has wideapplication for low-pressure ideal and non-ideal chemical systems.Aspen Properties has additional activity coefficient models andequations of state for modeling chemical systems.

Each activity coefficient model has a large databank of binaryinteraction parameters suitable for modeling chemical systems.Aspen Properties automatically retrieves and displays these binaryparameters. If the database does not have binary parameters for acomponent pair, Aspen Properties can estimate the missing binaryparameters for your application.

If you have measured data for your chemical system, you can useAspen Properties to regress model parameters. Aspen Propertieshas interactive tools for analyzing the properties and vapor-liquidequilibrium of chemical systems.

If your process involves electrolytes, use the Electrolytes Wizardto define the reactions and ionic species. The NRTL method willbe replaced by ELECNRTL, and the electrolytes database will beused.

See Electrolytes Property Sets to see the built-in property sets,which are the same as for the Electrolytes Template.

About the SpecialtyChemicals Template


The Pharmaceuticals Template uses NRTL as the default baseproperty method. You can use this method for two-liquid-phasesystems, or vapor and liquid systems at low pressure. ThisTemplate reports stream composition on a mass concentration andmass flow basis. You can also view the vapor-liquid-liquidequilibrium for any stream and examine results on a per batchbasis, if you select the Batch-Operations report option.

The defaults for this Template are:


English units F, psi, lb/hr, lbmol/hr, Btu/hr, gal/hr

Metric units C, bar, kg/hr, kmol/hr, kcal/hr, l/hr

Physical property method NRTL

Flow basis Mass

Stream report composition Mass flow and mass concentration

Stream report format Displays standard properties, plus batchstream report if requested

The built-in property sets are:


LVOLFLOW Liquid volumetric flow

MASSCONC Mass concentration

MOLECONC Mole concentration

VMOLFLOW Component mole flows in vapor phase

VMOLFRAC Component mole fractions in vaporphase

MASSCONC is the default for the stream report.

Using the Online Examples LibraryAspen Properties includes a library of Examples to illustratetypical usage of Aspen Properties.

These examples include a wide range of data regression problems,parameter estimation, and property analysis.

To access the online example library in Aspen Properties:

1 From the File menu, click Open.

2 In the Open dialog box, click the Favorites button .

3 Click the Examples directory.

4 To view a description of a file, click the file then click the

Preview button on the Open dialog box toolbar.

5 Click the file you want to open, then click Open.

About thePharmaceuticalsTemplate

Accessing the OnlineExample Library


6 The input and results are then loaded. You can examine,modify, and run the calculation.

To view a description of a file before opening it:

• Click the file then click the Preview button (button that isfurthest right) on the Open dialog box toolbar.

To view a description of an open file:

1 From the Data menu, click Setup, then click Specifications.

2 Click the Description sheet.

3 To examine available comments for forms and other objects,click the Comments button from the toolbar of the DataBrowser.

If comments are available, the Comments button looks like this:

.

If there are no comments available, the Comments button looks

like this: .

Examining Descriptionsof Files

Aspen Properties 11.1 User Guide Using Aspen Properties Help • 3-1

C H A P T E R 3

Using Aspen Properties Help

OverviewAspen Properties has online Help, prompts and expert systemmessages, to give you information as you use the program.

For more information on Help, see one of the following topics:

• Getting online Help

• Using the Back button

• Searching for help on a topic

• Printing help

• Linking to the AspenTech home page

• Contacting Technical Support

Getting HelpThere are several ways to get help in Aspen Properties:

If you want help about Do this

A particular topic From the Help Topics dialog box, click theIndex tab.

A form or field On the Aspen Properties toolbar, click theWhat’s This button then click the field or form.

A dialog box Click the Help button on the dialog box.

The item the cursor ormouse pointer is on

Press F1.

To keep the Help window on top of any other open windows:

1 In the Help window, click the Options button or menu.

2 Point to Keep Help On Top, and then click On Top.

Keeping Help On Top

3-2 • Using Aspen Properties Help Aspen Properties 11.1 User Guide

Use the Back button to move back through help screens you haveseen. If there is no previous topic to view, the Back button isunavailable. Back keeps a complete record of all the help topicsyou view. This list is cleared each time you exit help.

Searching for Help on a TopicYou can find specific information quickly by searching for it. Tosearch for a topic or keyword:

1 From the Help menu, click Help Topics, then From the HelpTopics dialog box, click the Index tab.

The Index dialog box appears.

2 Start typing a word or phrase to display a list of index entriesthat match what you are looking for.

3 Click Display or double-click on the entry in the list.Either the topic appears, or a dialog box containing a list oftopics appears.

Displaying Help on Dialog Boxes,Forms and SheetsTo access online Help that gives you an overview of a dialog box,form or sheet:

• Click the Help button on the dialog box, form or sheet.– or –

Press F1 on the dialog box, form or sheet.

Displaying Help on Screen ElementsTo access online Help on buttons, fields, commands on menus, andsimilar screen elements:

• Click the What's This button on the window toolbar and thenclick the element.

– or –

Select the element, then press F1.

or

Using the BackButton


Getting Step by Step HelpTo get help on preparing, specifying, and running calculations, andreviewing results:

1 From the Help Topics dialog box, click the Contents tab.

2 Double-click Using Aspen Properties, then click the topic youwant.

Getting Reference InformationTo obtain reference information:

• From the Help Topics dialog box, click the Contents tab, thenclick the appropriate topic.

Getting Printed InformationYou can:

• Print help topics

• Obtain printed Aspen Properties documentation

To print a help topic:

1 Make sure the printer settings are correct.To check this, Click Start, then point to Settings then Printers.

2 Display the Help topic you want to print.

3 Click the Print button.– or –

Click the Options button, then click Print Topic.

– or –

From the File menu, click Print Topic.

To print popup help windows:

1 Click with the right mouse button on the Help window.

2 From the popup menu, click Print Topic.

You can print all of the Aspen Properties manuals from theDocumentation CD supplied with Aspen Properties. The manualsare available in Adobe portable document format (.pdf).

The Aspen Properties documentation set is listed below:

Aspen Engineering Suite Installation Guide This guide is availableto provide instructions on platform and network installation ofAspen Properties

Printing Help

Printing Popup Help

Getting PrintedDocumentation


Aspen Properties User Guide The three-volume Aspen PropertiesUser Guide provides step-by-step procedures for the tasks youperform in developing and using an Aspen Properties calculationmodel. This guide is task-oriented to help you accomplish theengineering work you do.

Aspen Properties Reference Manuals The Aspen Propertiesreference manuals provide detailed technical referenceinformation. The manuals include background information aboutthe unit operation models, available physical properties methodsand models, tables of Aspen Properties databank parameters,equations, and a wide range of other reference information. The setcomprises:

• Physical Property Methods and Models

• Physical Property Data

• System Management and Customization Guide

Linking to Aspen Tech Home PageFor additional information about AspenTech products and services,check the AspenTech World Wide Web home page on the Internetat:

http://www.aspentech.com/

Contacting Aspen PropertiesTechnical SupportAspenTech customers with a valid license and softwaremaintenance agreement can register to access the OnlineTechnical Support Center at http://support.aspentech.com/

This web support site allows you to:

• Access current product documentation

• Search for tech tips, solutions and frequently asked questions(FAQs)

• Search for and download application examples

• Submit and track technical issues

• Send suggestions

• Report product defects

• Review lists of known deficiencies and defects


Registered users can also subscribe to our Technical Support e-Bulletins. These e-Bulletins are used to proactively alert users toimportant technical support information such as:

• Technical advisories

• Product updates and Service Pack announcements

The most up-to-date contact information for your nearest supportoffice is also available on AspenTech’s web page athttp://support.aspentech.com/

See the preface of this manual for contact information currentwhen this product was released.

Improving HelpWe value your comments, suggestions, and criticisms. If youcouldn’t find the Help you were looking for, needed moreassistance that the online help provided, or have any suggestionsfor future improvements to our online information, we want toknow.

Please email your comments to [email protected]

Note: If you have a query about Aspen Properties itself and wantto email the AspenTech Support team, please email your localTechnical Support office.

Aspen Properties 11.1 User Guide Global Information • 4-1

C H A P T E R 4

Global Information

OverviewFor help on specifying and changing all types of globalinformation, see one of the following topics:

• About global information

• Entering global specifications

• Overriding default calculation options

• Units of measure

• Report options

About Global InformationGlobal information establishes defaults for an entire calculation.Specify global information before entering any engineeringspecifications for your Aspen Properties calculation.

You can override these defaults for specific objects on othersheets. Although you can return to these forms and change entriesat any time, it is recommended that you use them before any otherforms when starting a new problem.

4-2 • Global Information Aspen Properties 11.1 User Guide

Enter global information on the Setup forms. To access the Setupforms:

1 From the Data menu, click Setup.

2 The following table shows which form to use to enter whatinformation:

Use this form To

Specifications Enter global specifications

Calculation Options Specify calculations, flash convergence, andsystem options, and time and errors limits

Units Sets Define units-of-measurement sets

Report Options Specify report options

All of the global information you normally need to specify is onthe Setup Specifications Global sheet. The Aspen Properties expertsystem takes you to the Setup Specifications Global sheet so youcan view the defaults and change or supplement them if you wantto. For most calculations, it should not be necessary to change thedefaults on the other Setup sheets.

Entering Global SpecificationsUse the Setup Specifications form to enter global specifications,accounting report information, diagnostic messages levels, andproblem description. The following table shows the informationyou can enter on each sheet:

On this sheet ofthe Specificationsform

Enter this information

Global Calculation title, global defaults (units of measure,valid phases and Free-water calculations option)

Description Description of the problem

Accounting Calculation accounting information (required atsome installations)

Diagnostics Calculation history and Control Panel diagnosticmessage levels

Use this sheet to enter a calculation title, specify default input andoutput units of measurement for the calculation, and specify globalsettings. The global settings include Valid Phases option for phaseequilibrium (flash) calculations, and Use of Free WaterCalculations option.

Global Sheet


To specify the calculation title:


2 Select the Global sheet.

3 In the Title box, specify a brief calculation title.

You can supply additional descriptive information about thecalculation on the Setup Specification Description sheet, and onthe Comment forms available from any input sheet.

You can specify separate global input and output units sets. Formore information about how to customize an existing unit set, seeUnits of Measure.

This global units set Becomes the default for all

Input Data Input sheets in the calculation

Output Results Results sheets

You can change the global units set specifications at any time.When you change the Input Data set, all new input forms youdisplay default to the new units set. Aspen Properties does notchange the units on forms you have already completed. When youchange the Output Results units set, all results sheets default to thenew units set after you complete a calculation.

Aspen Properties can perform phase equilibrium (flash)calculations. You can specify the valid phases to be used in thesecalculations. Choose from Vapor-Only, Liquid-Only, Vapor-Liquid, and Vapor-Liquid-Liquid.

You can override the global setting locally, using the Valid Phasesbox on the appropriate form.

Specifying theCalculation Title

Specifying Global UnitsSets

Specifying Valid Phases


Aspen Properties can handle the presence and decanting of wateras a second liquid phase in water-hydrocarbon systems. Free-watercalculations:

• Assume the water phase is pure

• Use special methods for calculating the solubility of water inthe organic phase

It is a common practice to use the free-water approximation tomodel water-hydrocarbon systems.

To request free-water calculations globally, select the Use FreeWater Calculations check box.

You can override the global setting locally(on the appropriateform), using the Valid Phases box to select Vapor-Liquid-FreeWater.

Use this sheet to enter the description for the calculation. Thedescription you enter on this sheet will be printed once, at thebeginning of the report. You can enter any amount of text inuppercase and lowercase letters to document your calculation inmore detail. You can use any number of lines to enter text.However, you cannot exceed the maximum length of each line (72characters); the excess will be truncated.

To specify a calculation description:


2 Select the Description sheet on the Setup Specifications form.

3 Enter a description in the Description box.

Tip: You can write a description in your text editor (for example,Notepad), and then copy and paste them onto the Descriptionsheet.

Use this sheet to enter calculation accounting information (requiredat some installations). The accounting information includes: a username, an account number, a project ID, and a project name. Thisinformation is stored for the current calculation by the AspenProperties Calculation Accounting System, if it is active for yourinstallation.

Accounting report information tracks the use of Aspen Propertiesat your installation. This information may be required at someinstallations.

To specify calculation accounting information:


2 Select the Accounting sheet on the Setup Specifications form.

Requesting Free WaterCalculations

Description Sheet

Specifying a CalculationDescription

Accounting Sheet

Accounting ReportInformation


3 In the User Name box, specify a username.

4 In the Account Number box, specify an account number.

5 In the Project ID box, specify a project ID.

6 In the Project Name box, specify a project name.

The Aspen Properties Calculation Accounting System logs thisinformation for the calculation, if it is active for your installation.

Aspen Properties writes progress and diagnostic messages to theControl Panel and the History File during a calculation. Thedefault for all types of messages is level 4. You can control theamount of diagnostic information produced, although it isgenerally not necessary. It is sometimes necessary to increase thelevel in order to debug user Fortran routines.

Use this sheet to override defaults for calculation historydiagnostic message levels and Control Panel message levelsprinted. You can set message levels and diagnostics for inputtranslation, calculation and physical properties.

To specify global defaults for diagnostic information:


2 Click the Diagnostics sheet on the Setup Specifications form.

3 Use the slider controls to adjust the message levels you want tochange. The slider on the top of each line is for the ControlPanel messages, and the slider on the bottom is for the HistoryFile messages.

4 Click the History Options button to change the print options forthe History file. Check Insert files used in the calculation orSorted input if this information is desired in the History file.

Tip: You can override the global defaults locally, using theDiagnostics sheet for property tables and other objects that performcalculations.

Setup Calculation OptionsUse the Setup Calculation Options form to override defaults forcalculation options set by Aspen Properties. Aspen Propertiesprovides defaults for performing property derivatives andconvergence calculations. Aspen Properties also has default timelimits. You can use this form to override these defaults.

Diagnostic Sheet

Specifying GlobalDefaults for DiagnosticInformation


This table shows which sheets are used for which information:

Sheet Information

Calculations Options for calculating molecular weight fromformula, bypassing Prop-Set calculations, use ofanalytical derivatives and reaction stoichiometrychecking

FlashConvergence

Global temperature and pressure limits, maximumiterations, flash tolerance, extrapolation threshold forequations of state

System Fortran error checking

Limits Calculation time and error limits

Use this sheet to specify calculation options for:

• Calculating component molecular weight from formula and theatomic weight. Calculating Molecular Weight from FormulaThis results in more accurate molecular weight than thosestored in the databanks.

• Bypassing prop-set property calculations if equilibriumcalculations (flash) fails

• Using analytical property derivatives in the calculations. Bydefault, analytical derivatives are used. Analytical propertyderivatives are more accurate than the numerical derivativesand can result in a much faster calculation speed. Aspenproperties provide temperature, pressure and compositionderivatives for most models. Both mole fraction and molenumber composition derivatives are available.

You can also use this sheet to specify reactions stoichiometry errorchecking options.

Calculations Sheet


The molecular weight is available in Aspen Properties databanks(parameter MW). However, the databank molecular weight valuemay not contain enough significant figures for certain applicationsfor which atomic balance is important, such as reactor modeling.

Aspen Properties calculates the molecular weight for allcomponents from the molecular formula (parameters ATOMNOand NOATOM) and the atomic weight. The calculated molecularweight is more accurate than the databank molecular weight. Bydefault, the calculated molecular weight is used in the calculation.

To request Molecular Weight calculation from the formula:


2 In the left pane of the Data Browser window, select theCalculation Options form.

3 Click the Calculate Component Molecular Weight fromFormula check box.

By default, Aspen Properties will not calculate the property sets ifa flash error occurs. If the property sets are calculated when severeflash errors occurs, the property set calculations may be unreliable,and may cause further errors.

To request to calculate the prop-set calculations even when theflash fails:



3 On the Calculations sheet, clear the Bypass Prop-Set PropertyCalculations if Flash Failure Occurs check box. Use Analyticalproperty derivatives.

If reactions stoichiometry (such as Reactors, Chemistry, Reaction)is specified, Aspen Properties checks the mass-balance ofstoichiometry based on the stoichiometric coefficient andmolecular weight of the components.

You can select whether Aspen Properties gives an error or awarning during Input translation if mass imbalance occurs.Calculation will not proceed if an error occurs during Inputtranslation.

See Requesting a Warning to see how to change the settings andrequest a warning rather than an error.

You can also use the Mass Balance Error Tolerance box to specifythe absolute tolerance of the mass balance check. The default valueof the tolerance is 1 kg/kgmole.

Calculating MolecularWeight from Formula

Bypassing Prop-SetProperty CalculationsWhen Flash Fails

Checking ReactionStoichiometry


The error severity depends on the Mass Balance Error Toleranceand what checking option you specify:

Checking Option Absolute Error Error Severity

Issue Error When MassImbalance Occurs

> Tolerance Error

Issue Error When MassImbalance Occurs

< Tolerance and >0.01

Warning

Issue Warning When MassImbalance Occurs

> Tolerance Warning

To request a warning rather than an error to be issued when a massimbalance occurs:

1 On the Data menu, click Setup.

2 In the left pane of the Data Browser window, click theCalculation Options form.

3 On the Calculations sheet, select the Issue Warning when MassImbalance Occurs check box.

4 The tolerance can be changed by typing a new tolerance in theMass Balance Error Tolerance box.

Use the Flash Convergence sheet to specify options related tophase equilibrium (flash) calculations including:

• Upper and lower limits of temperature and pressure

• Maximum number of iterations and convergence tolerance

• Extrapolation threshold for equations of state

In certain type of phase equilibrium calculations, such as bubblepoint, or dew point calculations, temperature or pressure iscalculated using an iterative procedure. The limits over which thetemperature and pressure are varied can be specified.

To specify upper and lower limits on the temperature and pressure:



3 Select the Flash Convergence sheet.

4 Use the Lower Limit and Upper Limit boxes to specify upperand lower limits for temperature and pressure.

These limits apply globally. You cannot override them locally foreach flash calculation.

In many cases, Aspen Properties performs phase equilibriumcalculations. You can specify global values for the maximumnumber of iterations and the convergence tolerance to be used inthese calculations.

Requesting a Warning

Flash ConvergenceSheet

Specifying Temperatureand Pressure Limits

Specifying Global FlashOptions


To specify global flash options:




4 In the Maximum Number of Iterations box, specify the defaultfor the maximum number of flash iterations.

5 In the Tolerance box, specify the default flash tolerance.

All equations of state in Aspen Properties use a root finder tocalculate the molar volume iteratively at given temperature,pressure and mole fractions. Given physically meaningfulconditions, the real molar volume root can always be located bythe root finder. However, during iterative phase equilibriumcalculations, the temperature, pressure, compositions and phasespecification may be such that a real molar volume root does notexist. Aspen Properties provides an estimate of the molar volumethat is reasonable, allowing the flash algorithm to converge to aphysically meaningful solution.

If you encounter convergence problems due to extrapolation of anequation of state root finder, you can improve performance bychanging the extrapolation threshold. A smaller value of thethreshold makes it less likely for the extrapolation to occur.

To specify the extrapolation threshold for equations of state:




4 In the Extrapolation Threshold for Equation of State box,specify a value for the extrapolation threshold.

Use this sheet to override the defaults for system options that affectFORTRAN error checking and handling.

You can override the default for printing of tracebacks when aFortran error occurs.

Use this sheet to specify limits for:

• Maximum CPU time for a batch calculation

• Maximum number of severe errors for a batch calculation

• Maximum number of Fortran errors for a batch calculation

• Maximum number of errors and warnings printed in theHistory file

Specifying ExtrapolationThreshold for Equationsof State

System Sheet

Limits Sheet


Units of MeasureUse the Units Sets form to create new user-defined units sets andto view existing units sets. A units set is a collection of units foreach dimensional quantity in Aspen Properties.

A units set defined using this form can be specified in the InputData or Output Results boxes on the Setup Specifications GlobalSheet or on the Units box on the toolbar of the Data Browser.

This table describes the Units-Sets form:

Use this Sheet To do this

Standard List and select an existing units set as a base for a newunits set; specify temperature, pressure, density, andvolume-related units

Thermo Specify enthalpy, entropy, heat capacity, dipolemoment, and solubility parameter units

Transport Specify transport property-related units

A units set is a collection of units specifications for eachdimensional quantity used in Aspen Properties. Aspen Propertiesprovides these basic units sets:

• International system units (SI)

• English engineering units (ENG)

• Metric engineering units (MET)

Additional built-in units sets are available, depending on whichApplication Type you choose when you create a new calculationproblem.

In Aspen Properties you have complete flexibility in specifyingunits of measure. You can specify units on three different levels:

Level For For inputsheets

For resultssheet

Global units sets Entire calculation Yes Yes

Sheet units set Individual form orobject

Yes Yes

Field units Individual fields or agroup of fields

Yes Yes

To see what units are specified by a units set:


2 In the left pane of the Data Browser window, select the UnitsSets folder.

3 In the Units Sets object manager, select the units set you wantto view and click Edit.

Selecting Units ofMeasure

Viewing UnitsSpecifications


The unit types used by Aspen Properties appear on threesheets: Standard, Thermo, and Transport.

4 Select a sheet and view the units specifications.

You can create your own units sets on the Setup Units Set sheets.See Defining Your Own Units Set for information.

You can override the global units sets for individual forms andobjects, such as property table. To do this:

• On the Data Browser toolbar, use the Units box to select a unitsset.

A units set specification applies to all forms for an object.

For example, if you specify a units set on the Data Browser toolbarwhile the Properties Analysis sheet is active, the new units setapplies to all input forms for the property analysis table. For eachobject, you can specify units set separately for input forms andresults forms.

You can specify units for individual fields and groups of fields onan input form. Selects units in the units fields next to the datafields.

Changing the units for an individual data field does not convertany value entered previously. Aspen Properties assumes youentered the numeric value you intend to use and that you willspecify appropriate units for the value.

To define your own units set:


2 In the left pane of the Data Browser, select the Units Sets form.

3 On the Units-Sets Object Manager, click New.

4 In the Create dialog box, enter an ID or accept the default IDfor the units set and click OK.

5 Click Yes or No.

6 If you select Yes, the global units of measurement for bothInput data and Output results are changed to the new units set.

7 On the Standard sheet, use the drop down arrow in the CopyFrom/View box to select an existing units set as the startingpoint for your new units set. Choose the units set that is closestto the new set you are creating.

Aspen Properties fills in the units for each units type and adialog box appears.

Specifying Units Sets forForms or Objects

Specifying Units Sets forFields

Defining Your Own UnitsSet


The unit types you can specify are on three sheets: Standard,Thermo, and Transport.

8 Click the appropriate sheet and go to the units type you want tomodify.

Use the drop down arrow to select the units option you want.

9 Repeat Step 7 for all units types you want to modify.

1 Create a new units set, US-1, that is identical to the ENG unitsset, except US-1 uses units of ATM for pressure and C fortemperature.


3 In the left pane of the Data Browser, click the Units Sets form.

4 In the Units-Sets Object Manager that appears, click the Newbutton.

5 Accept the default ID in the Create New ID dialog box (US-1).

6 Click OK. The Units-Sets Form appears with the Standardsheet displayed.

7 Aspen Properties asks if you want to make your new units setthe global default for subsequent specifications. After you havedefined the new units set, you can specify US-1 in the Unitsbox in the Data Browser toolbar.

8 On the Copy From box, use the drop down arrow and selectENG as the set to copy from. The ENG units set values appearin the units box.

9 On the Temperature box, use the drop down arrow and select Cas the temperature.

Example of Defining aNew Units Set


10 On the Pressure box, use the drop down arrow and select atmas the pressure.

Report OptionsUse the Setup ReportOptions form to customize the calculationreport. See Generating a Report for more information ongenerating and accessing the reports.

Aspen Properties 11.1 User Guide Specifying Components • 5-1

C H A P T E R 5

Specifying Components

OverviewFor help on specifying components, see one of the followingtopics:

• Forms for specifying component information

• Specifying databank and non-databank components

• Adding, deleting, and changing components

• Generating electrolyte components and reactions

• Identifying solid components

• Assigning attributes for conventional and nonconventionalcomponents

• Specifying supercritical (HENRY) components

• Specifying UNIFAC groups

• Defining component groups

5-2 • Specifying Components Aspen Properties 11.1 User Guide

Forms for Specifying ComponentInformationUse these forms to specify component information:

Form Sheet What is Specified

Specifications SelectionPetroleumNonconventionalDatabanks

All components used in a calculationAssays, blends, and pseudocomponentsNonconventional componentsPure component databanks to search forproperty parameters

Assay/BlendPetro characterization

– Assays and blends.Pseudo component characterization.

Pseudocomponents – Pseudocomponents data.

Attr-Comps Selection Component attributes assigned to conventionalcomponents

Henry Components Selection Sets of supercritical components for whichHenry's law is used in activity coefficientproperty methods

UNIFAC Groups Selection UNIFAC functional groups

About DatabanksAspen Properties stores physical property parameters for a largenumber of components in several databanks. In addition to thestandard Aspen Properties databanks, in-house databanks may beavailable at your site.

To see the available pure component databanks, and to see orchange which databanks are active for a calculation:

1 From the Data menu, click Components.

2 On the Specifications form, click the Databanks sheet.

3 Aspen Properties searches the databanks in the order listed inthe Selected Databanks list on this sheet. The default order isappropriate for most calculations.

4 To change the search order for databanks in this calculation,click a databank in the Selected Databanks list, and then clickthe up and down arrow keys to move the databank higher orlower in the list.

See Changing Databanks Search Order for information aboutchanging search order globally.


5 You can choose additional databanks from the AvailableDatabanks list and add them to the Selected Databanks listusing the right arrow button.

6 To remove a databank from the search, in the SelectedDatabanks list, click a databank then click the left arrow buttonto move it to the Available Databanks list.

This table shows the contents and use of the pure componentdatabanks included with Aspen Properties:

Databank Contents Use

PURE10 Pure component parametersfor mostly organiccomponents

Primary component databankin Aspen Properties

AQUEOUS Pure component parametersfor ionic and molecularspecies in aqueous solution

Calculations containingelectrolytes

SOLIDS Pure component parametersfor strong electrolytes, salts,and other solids

Calculations containingelectrolytes and solids

INORGANIC Pure component parametersfor inorganic and organiccomponents

Solids, electrolytes, andmetallurgy applications

PURE856 Version of main purecomponent databankdelivered with Aspen PlusRelease 8.5-6

For upward compatibilitywith previous releases ofAspen Plus

PURE93 Version of main purecomponent databankdelivered with Aspen PlusRelease 9.3


AQU92 Version of AQUEOUSdelivered with Aspen PlusRelease 9.2


ASPENPCD Version of main purecomponents databankdelivered with Aspen PlusRelease 8.5-6


COMBUST Pure component parametersfor combustion products,including free radicals

For high temperature, gasphase calculations

See Retrieving Parameters from Databanks for more informationon retrieving built-in components from databanks.

Contents and Use ofthe Aspen PropertiesDatabanks


Specifying Components from aDatabankYou must:

• Ensure your calculation contains at least one component

• Provide Aspen Properties with a list of all the components inthe calculation

• Assign a component ID to each component. This ID will referto the component on all subsequent input forms, results forms,and reports

To specify the components:


2 In the Component ID box of the Selection sheet, type an ID forthe component you want to add. Every component must have aComponent ID.

Exact matchfound indatabank?

Then Aspen Properties

Yes Fills in the Formula and Component name. Omit theremaining steps.

If you choose not to retrieve data from the data bank,delete the formula or component name with thebackspace key.

No Requires you to enter the formula or component name,if you want to retrieve data from the databank.

To specify the Formula or Component Name yourself,go to Step 3.

To use Find, click the Find button and go to Step 4.

3 This table shows what happens:

If you enter a Then Aspen Properties searches for

Component name orformula

Any components that include the string inany part of the component name or formula

Match only componentsbeginning with this string

Any components that include the string inthe beginning of the component name orformula

Component class A component that is in the component classcategory.

Molecular weight Components in that molecular weight range.

Boiling Point Components in that boiling point range.

CAS number Components with that Chemical AbstractsService registry number.


4 Use the Find dialog box to enter search criteria for yourcomponent.

On the Name or Formula sheet, you can search for stringscontained in the name or formula of a component. Using theAdvanced sheet, any combination of these items can be enteredand used to search for a component:

If you enter a And an exactmatch is

Then Aspen Properties

Formula Found Fills in the Component Name. You needto specify the Component ID if it hasnot already been done. Omit theremaining steps.

Formula Not found Displays the Find dialog box with anypartial match results displayed. See Step4 for using the Find dialog box. Omitthe remaining steps.

Componentname

Found Fills in the Formula. You need tospecify the Component ID if it has notalready been done.

Componentname

Not found Displays the Find dialog box with anypartial match results displayed. See Step4 for using the Find dialog box.

5 Click the Find Now button to display all of the componentswith your find criteria. Then, select a component from the listand click Add to add it to the components list. AspenProperties automatically assigns a component ID to theselected components. See the Example of Using the FindDialog Box.

6 When you finish searching for components, click Close toreturn to the Selection sheet.

You can return to the Components Specifications Selectionsheet at any time to add or delete components.


In this example, the Formula and Component Name for componentCH4 are automatically retrieved from the databanks. Data forcomponents CH4 and C4H10 is retrieved from the databanks.Component C3 is a non-databank component.

In this example, the advanced component Find dialog box is usedto locate a component that includes C3 in its formula and has aboiling point between 200 and 250 K.

To do this:

1 On the Components Specifications Selection sheet, select anempty component ID field, then click Find.

2 In the Component Name or Formula box, enter C3.

3 Select the Advanced sheet where you can also search forcomponents based on the chemical class, molecular weightrange, boiling point range and CAS number.

4 In the Boiling Point boxes, enter from 200 to 250 K.

5 Click Find Now.

6 Aspen Properties searches its databanks for components thatcontain the characters C3 in the name or formula and have aBoiling point between 200 and 250 K and then displays theresults in the bottom half of the window.

7 To include a component from the search results in yourcalculation, select a component name from the list, and clickAdd. From the Find dialog box, you can continue to selectcomponent names and click the Add button to select multiplecomponents from the search results to be added to yourcalculation. You can also modify your search criteria and clickFind Now again to generate new search results.

Example of SpecifyingComponents

Example of Using theFind Dialog Box


8 When finished, click Close to return to the ComponentsSpecifications Selection sheet.

Specifying Non-DatabankComponentsTo define a component that is not in the databanks:


2 On the Specifications Selection sheet, enter only theComponent ID.

3 If Aspen Properties finds a match in a databank for the ID youenter, delete the Formula or Component Name. AspenProperties then recognizes the component as a non-databankcomponent.

4 You must supply all required property parameters for non-databank components. You can supply the parameters yourselfusing the Properties Data and Parameters forms.

– or –

Combine user-input parameters and data with one or both ofthe following:


• Property Estimation to estimate the required parametersfrom group contribution and other methods using theProperties Estimation forms

• Data Regression to regress data to obtain the parametersusing the Properties Regression forms

Tip: Use the User Defined Component Wizard to help you entersome of the commonly available data, such as normal boiling pointand vapor pressure data.

You can use the User-Defined Component Wizard to define theproperties needed for conventional, solid, and nonconventionalcomponents. You can modify the parameters supplied at any timeby returning to the User-Defined Component Wizard or by goingto the forms where the information is saved.

Use this wizard to define components that are not in any purecomponent databanks. You can define conventional components,solid components, and nonconventional components. The wizardalso helps you enter commonly available data for the components,such as molecular weight, normal boiling point, vapor pressure andheat capacity data.

To open the User-Defined Component Wizard:


2 On the Specifications Selection sheet select an emptycomponent ID field, then click the User-Defined button.

The User-Defined Component Wizard appears.

Using the User-Defined ComponentWizard

Opening the User-Defined ComponentWizard


To define a conventional component, open the user-definedcomponent wizard then:

1 Enter the Component ID. Every component in the calculationmust have a Component ID. This ID is used to refer to thecomponent throughout the calculation.

2 From the Type list, click Conventional.

3 Optionally, enter a formula for the component. The formulacan identify the component in user-written property or unitoperation model (when Aspen Properties is used with AspenPlus) subroutines. If the formula for the component exists in anAspen Properties databank, a warning message appears.

4 Click Next.

5 Enter the molecular weight and normal boiling point in therespective boxes on the Conventional Components Basic Datadialog box.

The molecular structure, molecular weight, and normal boilingpoint are the most fundamental information required in group-contribution and corresponding-states methods used in propertyestimation.

Note: Molecular weight is required in all calculations. If theMolecular structure is later entered, the molecular weight used inthe calculation can be computed from the formula and atomicweight.Normal boiling point is not required per se in propertycalculations, but is used to estimate many other parameters such ascritical temperature and critical pressure, if they are missing.Normal boiling point and molecular structure are the mostimportant information required for property/parameter estimation.

Defining a ConventionalComponent


6 Optionally enter the data shown in this table. This data can befound later on the Properties Parameters Pure ComponentUSRDEF-1 form.

Physical Property Information

Specific gravity at 60°F(SG)

Standard enthalpy offormation (DHFORM)

Standard enthalpy of formation of ideal gas at25°C (DHFORM) is used in the enthalpycalculation, but is not required unless thecalculation contains chemical reactions, becauseDHFORM defaults to zero.

Standard Gibbs energyof formation(DGFORM)

Enter the standard Gibbs energy of formation ofideal gas at 25°C (DGFORM) if either:

• The calculation contains chemicalreactions, or

• You plan to use the RGIBBS unitoperation model in Aspen Plus with theproperty package you prepare withAspen Properties.

7 If you want to enter additional property information, such asmolecular structure, vapor pressure or ideal gas heat capacitydata, click Next. The wizard will help you enter property data,property parameters, and molecular structure or activateproperty estimation.

8 If you clicked Next to enter additional property data, thisdialog box appears:


9 Click the buttons to enter additional properties or data.This table provides information about the properties or data:

Type Description

Molecularstructure

Component Molecular Structure

Molecular structure is required in all group-contribution methods used to estimatemissing property parameters.If you enter molecular structure, you should also request estimation of parameters byselecting the Estimate All Missing Parameters From Molecular Structure check box.The structure can be modified later if required, on the Properties Molecular Structureform.

Vapor pressuredata

Vapor pressure data used to determine the extended Antoine vapor pressurecoefficients (PLXANT) from Property Estimation using the Data method.

If you enter vapor pressure data, you should also request estimation of parameters byselecting the Estimate All Missing Parameters From Molecular Structure check box.The data you enter can be modified later on the Properties Data form with the nameyou defined. The data can also be used with Data Regression.

Extended Antoinevapor pressurecoefficients

Coefficients for the extended Antoine vapor pressure equation (PLXANT)

These parameters can be modified later on the Properties Parameters Pure ComponentsPLXANT-1 form.

Ideal gas heatcapacity data

Ideal gas heat capacity data used to determine coefficients for the ideal gas heatcapacity equation (CPIG) from Property Estimation using the Data method.

If you enter Ideal gas heat capacity data, you should also request estimation ofparameters by selecting the Estimate All Missing Parameters From Molecular Structurecheck box. The data you enter can be modified later on the Properties Data form withthe name you defined.

The data can also be used with Data Regression.

Ideal gas heatcapacitypolynomialcoefficients

Coefficients for the ideal gas heat capacity equation (CPIG)

These parameters can be modified later on the Properties Parameters Pure ComponentsCPIG-1 form.

10 Optionally, select the Estimate All Missing Parameters FromMolecular Structure check box.

11 Click Finish to close the wizard and return to the ComponentsSpecifications Selection sheet.

To define a solid component, open the User-Defined Componentwizard.


2 From the Type list, click Solid.

3 Optionally, enter a formula for the component. The formulacan be used to identify the component in user-written propertyor unit operation model subroutines. If the formula for the

Defining a SolidComponent


component exists in an Aspen Properties databank, a warningmessage appears.

4 Click Next.

5 Enter the molecular weight in the Molecular Weight box. Thisis required in all calculations.

If you enter the molecular structure in step 8, the molecularweight used in the calculation can be computed from theformula and atomic weight.

Note: Normal boiling point is not required per se in propertycalculations, but is used to estimate many other parameters such ascritical temperature and critical pressure if they are missing. If youhave an experimental normal boiling point, you should enter it.Solid enthalpy of formation of solids (DHSFRM) is used in theenthalpy calculations, but is not required unless the calculationcontains chemical reactions, because DHSFRM defaults to zero.

6 Optionally, enter the Normal boiling point (TB), the Solidenthalpy of formation, and the Solid Gibbs free energy offormation. This data can be found later on the PropertiesParameters Pure Components USRDEF-1 form.

7 You must also enter the Solid Gibbs free energy of formation ifeither:

• The calculation contains chemical reactions, or

• You plan to use the RGIBBS unit operation model inAspen Plus with the property package you prepare withAspen Properties.

8 If you want to enter additional property information, such asmolecular structure, solid vapor pressure data or solid heatcapacity data, click Next. The wizard will help you enterproperty data, property parameters, and molecular structure oractivate property estimation.

– or –

Click Finish to accept the component and exit the wizard.

9 If you clicked Next to enter additional property data, thisdialog box appears.


10 See this table for detailed information about the additionalproperties or data you can enter.

Type Description

Molecularstructure

Component Molecular Structure

Molecular structure is required in all group-contribution methods used to estimatemissing property parameters.

If you enter molecular structure, you should also request estimation of parameters byselecting the Estimate All Missing Parameters From Molecular Structure check box. Thestructure can be modified later on the Properties Molec-Struct form.

Vapor pressuredata

Vapor pressure data used to determine the solid vapor pressure coefficients (PSANT)from Property Estimation using the Data method.

Vapor pressure is one of the most important properties required for vapor-solid or liquid-solid equilibrium calculations. The data you enter can be modified later on the PropertiesData form with the name you defined.

If you enter vapor pressure data, you should also request estimation of parameters byselecting the Estimate All Missing Parameters From Molecular Structure check box.


Antoine vaporpressurecoefficients

Coefficients for the solid vapor pressure equation (PSANT)

Vapor pressure is one of the most important properties required for vapor-solid or liquid-solid equilibrium calculations.

These parameters can be modified later on the Properties Parameters Pure ComponentsPSANT-1 form.

Solid heatcapacity data

Solid heat capacity data used to determine coefficients for the solid heat capacityequation (CPSPO1) from Property Estimation using the Data method. The data you entercan be modified later on the Properties Data form with the name you defined.

If you enter solid heat capacity data, you should also request estimation of parameters byselecting the Estimate All Missing Parameters From Molecular Structure check box.


Solid heatcapacitypolynomialcoefficients

Coefficients for the solid heat capacity equation (CPSPO1)

These parameters can be modified later on the Properties Parameters Pure ComponentsCPSPO1-1 form.


11 Optionally, select the Estimate All Missing Parameters FromMolecular Structure check box.


To define a nonconventional component, open the User-DefinedComponent wizard, then:


2 Select Nonconventional from the Type list.

3 Click Next.

4 Choose Enthalpy and Density models by selecting from theEnthalpy and Density lists respectively. The requiredcomponent attributes for the selected models are shown belowthe model selections.

See Property Methods for Nonconventional Components formore information on properties for nonconventionalcomponents.


The nonconventional property specifications you entered aresaved under the Properties Advanced NC-Props form.

Adding a ComponentTo add a component to the existing component list:


2 On the Specifications Selection sheet, move to the first blankrow.

3 Enter a Component ID, name or formula.Follow the next two steps if you want to move the componentwithin the list.

4 Click the Reorder button to open the Reorder Componentsdialog box.

5 Select the new component and move it up in the sequence withthe up arrow to the right of the components list.

To insert a component:


2 On the Specifications Selection sheet, move to the row whereyou want the new component inserted.

Defining aNonconventionalComponent

Inserting aComponent


3 Click the right mouse button and from the menu that appears,click Insert Row.

4 Enter a Component ID, name or formula in the new row.

Renaming a ComponentTo rename an existing component:


2 On the Specifications Selection sheet, move to the ComponentID box for the component you want to rename.

3 Type over the existing ID.Aspen Properties prompts you to either delete or rename theexisting component.

4 Select Rename.The component is renamed on this form and on all other formswhere it appears. No data is lost.

If you select Delete, both the Component ID and its data isdeleted.

Exception: Parameter values you entered on the PropertiesParameters forms are not deleted. If you no longer need theparameters, you must delete them manually.

Deleting a ComponentTo delete a component:


2 On the Specifications Selection sheet, click the right mousebutton on the row selector for the component you want todelete

3 Choose Delete Row from the menu that appears.When you delete a component, all references to the componenton other sheets are automatically deleted.

Exception: Parameter values you entered on the PropertiesParameters forms are not deleted. If you no longer need theparameters, you must delete them manually.


Reordering the Component ListTo reorder the list of components on the ComponentsSpecifications Selection sheet:


2 On the Specifications Selection sheet, click the Reorder button.

3 Click the ID of the component you want to move.

4 Move the component in the appropriate direction, by clickingthe up or down arrows to the right of the list.

5 Repeat Steps 3 and 4 until all components are ordered asdesired.

6 Click Close to return to the Specifications Selection sheet thatdisplays the components with the new order.

Aspen Properties retains all original data and references for thecomponents on this and other forms.

See Changing Databanks Search Order for information onchanging the order of your databanks globally.

Generating Electrolyte Componentsand ReactionsElectrolyte systems involve ionic components and reactions thatmust be defined. The task of identifying appropriate liquid-phasereactions, ionic and salt species is often very complex. You can usethe Electrolyte Wizard to generate ionic reactions and additionalcomponents that might be formed by the reactions. You can thenadd or remove the components and reactions as appropriate torepresent your process conditions.

Before opening the Electrolyte Wizard:


2 On the Specifications Selection sheet, enter the componentWater (H2O). Electrolyte systems must have water present.

3 Enter the additional molecular components that define thesystem. Some examples are:

System Molecular Components

Sour water system CO2, H2S, O2S (for SO2)

Brine system NACL (use Type = Conventional, do notidentifyType as Solid)

4 Click the Elec Wizard button.

5 On the Electrolytes Wizard dialog box, click Next.


To generate the list of required components:

1 From the left pane of the Data Browser, double-click theComponents folder, then click Specifications.

2 On the Selection sheet, click the Elec Wizard button.

3 Click Next on the first Electrolyte wizard dialog box thatappears.

4 On the Base Components and Reactions Generation Optiondialog box, select the components from which you want togenerate reactions and ionic and salt species.

5 To move an individual component from the AvailableComponents list, click an individual component and then clickthe single right arrow.

To move all components to the Selected components list, clickthe double arrow.

6 Turn the other options on or off to match your preferences.The recommended hydrogen ion type is Hydronium ion H3O+.You may toggle this to use Hydrogen ion H+.

Select this option To

Include Salt Formation Include solid salts when new species aregenerated. Default (On) is to include salts.

Include WaterDissociation Reaction

Include water dissociation in the list ofgenerated reactions. Default (Off) is not toinclude water dissociation reaction.

Generating the List ofComponents


7 Click Next.On the Generated Species and Reactions dialog box, AspenProperties displays lists of aqueous species, salts, andreactions.

For reactions, arrows pointing in both directions mean ionicequilibrium or salt precipitation. An arrow pointing in onedirection means complete dissociation. Generated solid saltcomponents are assigned component IDs with (S) to indicatethe solid type.

8 Remove any unwanted items by selecting them and clickingRemove. Removing any species will remove all reactionscontaining that species.

9 Click Next.

10 On the Calculation Approach dialog box, choose thecalculation approach and note the name of the Chemistry ID(GLOBAL) and the Henry-Comps ID (also GLOBAL).


Choose thisapproach

To have The Calculation methodis

True All calculated resultsdisplayed in terms of theactual species present(molecular, ionic, andsolid forms of the sameelectrolyte will each beshown separately).

Electrolyte reactionssolved simultaneouslywith phase equilibriumequations in unitoperation models, whenused in e.g. Aspen Plus.

Apparent All forms of the sameelectrolyte show up as asingle component

Electrolyte reactionssolved during propertyevaluations

The default true component approach is generally preferred forcalculation efficiency.

Both approaches give the same results.

11 Click Next to create the Chemistry and Henry-Comps formsand go on to the Summary sheet.

The Summary dialog box summarizes the modifications madeby the Electrolyte Wizard to your properties, components,databanks, and chemistry specifications. Review or modify thegenerated specifications for Henry components or forelectrolyte reactions on the Summary dialog box.


1 Click the Review Generated Henry-Comps List button on theSummary dialog box.

2 On the Henry Components Global dialog box, selectcomponents and use the right and left arrow buttons to add orremove from the Selected Components list.

3 Click the in the upper right corner of the dialog box whenfinished to close the dialog box.

4 Note that Henry components specification can be modifiedlater using the Components Henry-Comps form.

To review or modify the electrolyte reactions generated by theElectrolyte Wizard:

1 Click the Modify/Add Reactions button on the Summary dialogbox.

2 On the Modify/Add Reactions Global dialog box, theStoichiometry sheet displays the reactions, their type, and theirstoichiometry. To modify reaction stoichiometry for a reaction,select it from the list, and click Edit. When you finishmodifying the stoichiometry, click Close.

3 Use the Equilibrium Constants sheet to enter, review, orchange the Equilibrium constants, their concentration basis, orthe temperature approach to equilibrium. To view or modifyequilibrium constant information for other reactions, select thedesired reaction from the Equilibrium Reaction list.

4 When finished, click the in the upper right corner to closethe dialog box.

Electrolyte chemistry specifications can be modified later usingthe Reactions Chemistry form.

After reviewing the information on the Summary dialog box,click Finish to save all the changes to the appropriate formsand to return to the Components Specifications Selection sheet.

Identifying Solid ComponentsYou must identify salts that are formed in electrolyte reactions tobe type solid. You must also identify any nonconventional solidcomponents, such as coal.

To identify components as solids:


2 On the Specifications Selection sheet, specify the ComponentID.

Reviewing GeneratedHenry Components

Reviewing GeneratedElectrolyte Reactions


3 If the component is a databank component, specify the formulaand component name. For more information, see SpecifyingComponents from a Databank.

4 In the Type box, specify Solid for a conventional solid orNonconventional for a nonconventional solid.

Conventional solids are pure materials. These solids may bepresent in mixtures in phase and/or chemical equilibrium,including electrolyte salts. For example, NaCl can be aconventional solid precipitating from an electrolyte solution.

Conventional solids are characterized in terms of properties, suchas:

• Molecular weight

• Vapor pressure

• Critical properties

Conventional solids are present in many of the built-in databanks.These components can be used in the property calculations andanalysis tools of Aspen Properties. In flowsheeting applications,some conventional solids do not participate in phase equilibriumcalculations, but contribute to the enthalpy balance. Thesecomponents are called conventional inert solids.

Nonconventional solids are materials characterized in terms ofempirical factors called component attributes. Componentattributes represent component composition by one or moreconstituents.

Nonconventional solids never participate in phase or chemicalequilibrium calculations.

Examples of nonconventional solids are coal and wood pulp.

Note: Aspen Properties does not directly use nonconventionalsolid components in its analysis tools. However, other applicationsthat use Aspen Properties, such as Aspen Plus, can make use of thenonconventional components. When preparing the propertypackage for Aspen Plus, the nonconventional solids must bedefined if needed.

About Component AttributesComponent attributes represent component composition in termsof one or more sets of constituents. For example, coal is oftencharacterized in terms of ultimate and proximate analyses, as wellas several other types of analysis.

Conventional Solids

NonconventionalSolids


You can assign component attributes to non-solid conventionalcomponents (Type is Conventional).

The standard Aspen Properties property models and analysis toolsdo not use these attributes in any calculations. But assigningattributes lets you keep track of properties that do not affectmaterial and energy balance calculations. For example, you couldassign component attributes to account for the color or odor of acomponent. You can use component attributes in Fortransubroutines for property models or unit operation calculations(when Aspen Properties is used in Aspen Plus) that you write.

The following table describes available component attributes:

ComponentAttribute

Description Elements

PROXANAL Proximate analysis,weight %

1 Moisture (moisture-included basis)2 Fixed carbon (dry basis)3 Volatile Matter (dry basis)4 Ash (dry basis)

ULTANAL Ultimate analysis,weight %

1 Ash (dry basis)2 Carbon (dry basis)3 Hydrogen (dry basis)4 Nitrogen (dry basis)5 Chlorine (dry basis)6 Sulfur (dry basis)7 Oxygen (dry basis)

SULFANAL Forms of sulfur analysis,weight % of originalcoal

1 Pyritic (dry basis)2 Sulfate (dry basis)3 Organic (dry basis)

GENANAL General constituentanalysis, weight %

1 Constituent 12 Constituent 2..20 Constituent 20

Note: Component attributes cannot be used directly in AspenProperties, but can be used when Aspen Properties and its propertypackage is used in Aspen Plus. Component attribute values areentered as part of the material stream definition of Aspen Plus.

To assign attributes to a conventional or conventional solidcomponent:


2 In the left pane of the Data Browser, click Attr-Comps.

Assigning Attributesto ConventionalComponents


3 On the Selection sheet, choose a Component ID from theComponent list. You may select more components by listingthem below the first one.

4 Select a component attribute from the Attributes list. You maylist multiple component attributes for each component.

In most cases, the conventional components to which you assignattributes will be solids (Type is Solid on the ComponentsSpecifications Selection sheet).


Attributes for nonconventional components are automaticallyassigned when you select nonconventional enthalpy and densitymodels on the Properties Advanced NC-Props form, or use theUser Defined Components wizard with a nonconventionalcomponent.

You can assign additional component attributes to nonconventionalcomponents. To do this:

1 From the Data menu, select Physical Properties.

2 In the left pane of the Data Browser, double-click theAdvanced folder.

3 Click NC-Props.

4 Select a component from the Component list.

5 Enter the enthalpy and density model names for thatcomponent, if this has not already been done.

The required component attributes for the selected models willbe automatically listed at the bottom of the sheet.

6 Add component attributes to the Required ComponentAttributes For The Selected Models box by selecting themfrom the list.


Assigning Attributesto NonconventionalComponents


Specifying Supercritical (HENRY)ComponentsIn the activity-coefficient approach for computing vapor-liquidequilibrium, Henry’s law is often used to represent the behavior ofdissolved gases or other supercritical components.

To use Henry’s law in Aspen Properties, you must define one ormore sets of supercritical (or Henry’s) components, then assign theHenry Components ID to the property method on one of thesesheets:

• Properties Specifications Global sheet

• A Property Analysis Properties sheet

• A Data Regression Setup sheet

• A Property Analysis dialog box

Aspen Properties has built-in Henry’s law parameters for a largenumber of component pairs. The solvents are water and otherorganic compounds.

These parameters are used automatically on the PropertiesParameters Binary Interaction HENRY-1 form when you specify aproperty method that uses Henry Components. For componentsthat do not have Henry’s law parameters available, you must enterthe parameters on the Properties Parameters Binary InteractionHENRY-1 form.

To define a set of Henry’s components:


2 In the left pane of the Data Browser, click Henry Comps.

3 On the Henry Components Object Manager, click New.

4 In the Create New ID dialog box, enter an ID for a new list ofHenry Components, or accept the default ID.

5 Specify the Component IDs in Selected components list.Select the components to include as Henry components fromthe Available components list and use the right arrow button tomove them into the Selected components list. The left arrowcan be used to remove components from the Selectedcomponents list. The double arrow can be used to move all ofthe components in a list at one time.

Specifying UNIFAC GroupsUse the Components UNIFAC Groups Selection sheet to identifyUNIFAC groups or to introduce new groups. If you want to enter

Defining a Set ofHenry’s Components


UNIFAC group parameters or group-group interaction parameters,you must assign an ID to each group. Use the group ID on theProperties Parameters UNIFAC Group form or UNIFAC GroupBinary form to enter UNIFAC parameters.

To specify UNIFAC groups:

1 From the Data menu, choose Components.

2 In the left pane of the Data Browser, click UNIFAC Groups.

3 On the UNIFAC Groups Selection sheet, type a name for thegroup in the Group ID box. Every group needs a name that canbe referenced on other forms.

4 Select a number from the Group number list. As you scroll, abrief description of each group appears in the description area.

5 If you want to define a new UNIFAC group, type in a numberbetween 4000 and 5000 in the Group number box.

Defining Component GroupsA component group consists of either a:

• List of components

• Range of components from the Components SpecificationsSelection sheet

• Combination of component lists and ranges

A component may appear in more than one group.

Component groups are not used directly in Aspen Properties.However, they are used in applications such as Aspen Plus whichcan use data package prepared by Aspen Properties. Componentgroups are used in Aspen Plus to:

• Plot composition and K-value profiles of groups of componentsin distillation and reactor models

• Specify a list of components to be converged in a tear streamwhen the remaining components are known to have zero orconstant flow rates

The properties plotted for a component group are based on the sumof individual component properties. For example, the mole fractionof a component group is the sum of the mole fractions of theindividual components in the group. Group molar-K values areratios of summed mole fractions.

The list of components to be converged is intended primarily foruse with matrix convergence methods (Broyden, Newton, andSQP) in order to reduce the matrix size and the number ofnumerical derivative perturbations.


Each component group is identified by an ID you supply. Thecomponent group IDs that you define will be used to identifycomponent groups on the Aspen Plus forms.

To define a component group:


2 In the left pane of the Data Browser, click Comp-Group.

3 In the Component Group Object Manager, click New.

4 In the Create New ID dialog box, enter an ID for the newComponent Group or accept the default.

A component group consists of either a:

• List of components

• Range of components from the Components SpecificationsSelection sheet

• Combination of component lists and ranges

5 Specify the components to be included in the componentgroup.

Select the components to include from the Availablecomponents list and use the right arrow button to move theminto the Selected components list. The left arrow can be used toremove components from the Selected components list. Thedouble arrows can be used to move all of the components in alist at one time.

Alternatively, you can click the Component Range sheet, andenter a range of components that represent your componentgroup.

Defining aComponent Group

Aspen Properties 11.1 User Guide Physical Property Methods • 6-1

C H A P T E R 6

Physical Property Methods

OverviewChoosing the appropriate property method is often the key decisionin determining the accuracy of your calculation results. For help onproperty methods, see one of the following topics:

• What is a property method

• Available property methods

• Choosing a property method

• Creating new property methods

• Specifying the global property method

• Specifying a local property method

• Defining supercritical components

• Specifying properties for the free-water phase

• Special method for K-value of water in the organic phase

• Specifying electrolyte calculations

• Modifying property methods

• Property methods for nonconventional components

6-2 • Physical Property Methods Aspen Properties 11.1 User Guide

What Is a Property Method?A property method is a collection of methods and models thatAspen Properties uses to compute thermodynamic and transportproperties.

The thermodynamic properties are:

• Fugacity coefficient (K-values)

• Enthalpy

• Entropy

• Gibbs free energy

• Volume

The transport properties are:

• Viscosity

• Thermal conductivity

• Diffusion coefficient

• Surface tension

Aspen Properties includes a large number of built-in propertymethods that are sufficient for most applications. However, youcan create new property methods to suit your calculation needs.

Creating New Property MethodsTo create a new property method:

1 Choose an existing property method that closely matches yourdesired new method.

2 Alter it according to the instructions in Modifying PropertyMethods.


Available Property MethodsYou must select one or more Property Methods to model theproperties of specific systems in your calculation. Each propertymethod has a unique approach to representing K-values.

The following tables list all of the property methods available inAspen Properties.

You can modify these existing methods or create new methods.For more information, see Modifying Property Methods.

Ideal Property Method K-Value Method

IDEAL Ideal Gas/Raoult’s law/Henry’s law

SYSOP0 Ideal Gas/Raoult’s law

Equation-of-State PropertyMethod

K-Value Method

BWR-LS BWR Lee-Starling

LK-PLOCK Lee-Kesler-Plöcker

PENG-ROB Peng-Robinson

PR-BM Peng-Robinsonwith Boston-Mathias alpha function

PRWS Peng-Robinsonwith Wong-Sandler mixing rules

PRMHV2 Peng-Robinsonwith modified Huron-Vidal mixing rules

PSRK Predictive Redlich-Kwong-Soave

RKSWS Redlich-Kwong-Soavewith Wong-Sandler mixing rules

RKSMHV2 Redlich-Kwong-Soavewith modified Huron-Vidal mixing rules

RK-ASPEN Redlich-Kwong-ASPEN

RK-SOAVE Redlich-Kwong-Soave

RKS-BM Redlich-Kwong-Soavewith Boston-Mathias alpha function

SR-POLAR Schwartzentruber-Renon

Activity CoefficientProperty Method

Liquid Phase ActivityCoefficient Method

Vapor Phase FugacityCoefficient Method

B-PITZER Bromley-Pitzer Redlich-Kwong-Soave

ELECNRTL Electrolyte NRTL Redlich-Kwong

ENRTL-HF Electrolyte NRTL HF Hexamerizationmodel

Ideal PropertyMethods

Equation of StateProperty Methods

Activity CoefficientProperty Methods


Activity CoefficientProperty Method

Liquid Phase ActivityCoefficient Method

Vapor Phase FugacityCoefficient Method

ENRTL-HG Electrolyte NRTL Redlich-Kwong

NRTL NRTL Ideal gas

NRTL-HOC NRTL Hayden-O’Connell

NRTL-NTH NRTL Nothnagel

NRTL-RK NRTL Redlich-Kwong

NRTL-2 NRTL (using dataset 2) Ideal gas

PITZER Pitzer Redlich-Kwong-Soave

PITZ-HG Pitzer Redlich-Kwong-Soave

UNIFAC UNIFAC Redlich-Kwong

UNIF-DMD Dortmund-modifiedUNIFAC

Redlich-Kwong-Soave

UNIF-HOC UNIFAC Hayden-O’Connell

UNIF-LBY Lyngby-modifiedUNIFAC

Ideal gas

UNIF-LL UNIFAC for liquid-liquidsystems

Redlich-Kwong

UNIQUAC UNIQUAC Ideal gas

UNIQ-HOC UNIQUAC Hayden-O’Connell

UNIQ-NTH UNIQUAC Nothnagel

UNIQ-RK UNIQUAC Redlich-Kwong

UNIQ-2 UNIQUAC (using dataset2)

Ideal gas

VANLAAR Van Laar Ideal gas

VANL-HOC Van Laar Hayden-O’Connell

VANL-NTH Van Laar Nothnagel

VANL-RK Van Laar Redlich-Kwong

VANL-2 Van Laar (using dataset 2) Ideal gas

WILSON Wilson Ideal gas

WILS-HOC Wilson Hayden-O’Connell

WILS-NTH Wilson Nothnagel

WILS-RK Wilson Redlich-Kwong

WILS-2 Wilson (using dataset 2) Ideal gas

WILS-HF Wilson HF Hexamerizationmodel

WILS-GLR Wilson Ideal gas

WILS-LR Wilson Ideal gas

WILS-VOL Wilson with volume term Redlich-Kwong


Property Methodsfor SpecialSystems

K-Value Method System

AMINES Kent-Eisenberg aminesmodel

H2S, CO2, in MEA,DEA, DIPA, DGAsolution

APISOUR API sour water model Sour water with NH3,H2S, CO2

BK-10 Braun K-10 Petroleum

SOLIDS Ideal Gas/Raoult’slaw/Henry’s law/solidactivity coefficients

Pyrometallurgical

CHAO-SEA Chao-Seadercorresponding states model

Petroleum

GRAYSON Grayson-Streedcorresponding states model

Petroleum

STEAM-TA ASME steam tablecorrelations

Water/steam

STEAMNBS NBS/NRC steam tableequation of state

Water/steam

Property Methods forSpecial Systems


Choosing a Property MethodThis topic contains information about choosing the best propertymethod for your calculation including:

• Recommended property methods for different applications

• Guidelines for choosing a property method

• Specifying the global property method

• Specifying a local property method

See one of the following topics to see a table showing therecommended property methods for a calculation of that type:

• Oil and gas production

• Refinery

• Gas processing

• Petrochemicals

• Chemicals

• Coal processing

• Power generation

• Synthetic fuel

• Environmental

• Water and steam

• Mineral and metallurgical processes

Application Recommended PropertyMethods

Reservoir systems PR-BM, RKS-BM

Platform separation PR-BM, RKS-BM

Transportation of oil and gas by pipelinePR-BM, RKS-BM


Low pressure applications(up to several atm)

Vacuum tower,atmospheric crude tower

BK10, CHAO-SEA,GRAYSON

Medium pressure applications(up to several tens of atm)

Coker main fractionator,FCC main fractionator

CHAO-SEA, GRAYSON,PENG-ROB, RK-SOAVE

Hydrogen-rich applicationsReformer, Hydrofiner

GRAYSON, PENG-ROB,RK-SOAVE

Lube oil unit, De-asphalting unit PENG-ROB, RK-SOAVE

RecommendedProperty Methods forDifferent Applications

Oil and Gas Production

Refinery



Hydrocarbon separationsDemethanizerC3-splitter

PR-BM, RKS-BM, PENG-ROB, RK-SOAVE

Cryogenic gas processingAir separation

PR-BM, RKS-BM, PENG-ROB, RK-SOAVE

Gas dehydration with glycols PRWS, RKSWS, PRMHV2,RKSMHV2, PSRK,SR-POLAR

Acid gas absorption withMethanol (RECTISOL)NMP (PURISOL)

PRWS, RKSWS, PRMHV2,RKSMHV2, PSRK,SR-POLAR

Acid gas absorption withWaterAmmoniaAminesAmines + methanol (AMISOL)CausticLimeHot carbonate

ELECNRTL

Claus process PRWS, RKSWS, PRMHV2,RKSMHV2, PSRK,SR-POLAR


Ethylene plantPrimary fractionatorLight hydrocarbonsSeparation trainQuench tower

CHAO-SEA, GRAYSON

PENG-ROB, RK-SOAVE

AromaticsBTX extraction

WILSON, NRTL, UNIQUACand their variances

Substituted hydrocarbonsVCM plantAcrylonitrile plant

PENG-ROB, RK-SOAVE

Ether productionMTBE, ETBE, TAME


Ethylbenzene and styrene plants PENG-ROB, RK-SOAVE–or–WILSON, NRTL, UNIQUACand their variances

Terephthalic acid WILSON, NRTL, UNIQUACand their variances(with dimerization in acetic acidsection)

Gas Processing

Petrochemicals



Azeotropic separationsAlcohol separation


Carboxylic acidsAcetic acid plant

WILS-HOC, NRTL-HOC,UNIQ-HOC

Phenol plant WILSON, NRTL, UNIQUACand their variances

Liquid phase reactionsEsterification


Ammonia plant PENG-ROB, RK-SOAVE, SR-POLAR

Fluorochemicals WILS-HF

Inorganic ChemicalsCausticAcidsPhosphoric acidSulfuric acidNitric acidHydrochloric acid

ELECNRTL

Hydrofluoric acid ENRTL-HF


Size reduction crushing, grinding SOLIDS

Separation and cleaning sieving,

cyclones, precipitation, washing

SOLIDS

Combustion PR-BM, RKS-BM (thecombustion databank should beused)

Acid gas absorption withMethanol (RECTISOL)NMP (PURISOL)


Acid gas absorption withWaterAmmoniaAminesAmines + methanol (AMISOL)CausticLimeHot carbonate

ELECNRTL

Coal gasification and liquefaction See Synthetic Fuels table.

Chemicals

Coal Processing



CombustionCoalOil

PR-BM, RKS-BM (combustiondatabank)

Steam cyclesCompressorsTurbines

STEAMNBS, STEAM-TA

Acid gas absorption See gas processing.


Synthesis gas PR-BM, RKS-BM

Coal gasification PR-BM, RKS-BM

Coal liquefaction PR-BM, RKS-BM, BWR-LS


Solvent recovery WILSON, NRTL, UNIQUACand their variances

(Substituted) hydrocarbon stripping WILSON, NRTL, UNIQUACand their variances

Acid gas stripping fromMethanol (RECTISOL)NMP (PURISOL)


Acid gas stripping from:WaterAmmoniaAminesAmines + methanol (AMISOL)CausticLimeHot carbonate

ELECNRTL

AcidsStripping Neutralization

ELECNRTL


Steam systemsCoolant

STEAMNBS, STEAM–TA

Power Generation

Synthetic Fuel

Environmental

Water and Steam



Mechanical processing:CrushingGrindingSievingWashing

SOLIDS

HydrometallurgyMineral leaching

ELECNRTL

PyrometallurgySmelterConverter

SOLIDS

The following diagrams show the process for choosing a propertymethod.

Polar

Non-electrolyte

Electrolyte

Real

Vacuum

ELECNRTL

CHAO-SEA, GRAYSON,BK10

BK10, IDEAL

PENG-ROB, RK-SOAVE,LK-PLOCK, PR-BM,RKS-BM

Pseudo &Real

Nonpolar

Real or Pseudocomponents

Electrolyte

Pressure

Polarity

*

> 1atm

* See the next figure to continue.

Mineral and MetallurgicalProcesses

Guidelines forChoosing a PropertyMethod


P < 10 bar

P > 10 bar

Polar,non-electrolyte

PSRK, RKSMHV2

SR-POLAR, PRWS,RKSWS, PRMHV2,RKSMHV2

UNIFAC, UNIF-LBY,UNIF-DMD

UNIF-LL

NRTL, UNIQUAC,and their variances

WILSON, NRTL, UNIQUAC,and their variances

Pressure

Interaction parameters available

Liquid-Liquid

Y

Y

N

N

Y

N

Y

N

* See the next figure to continue.

Vapor phase association

Degrees of polymerization

Dimers

WILS-HF

WILS-NTH, WILS-HOCNRTL-NTH, NRTL-HOCUNIQ-NTH, UNIQ-HOCUNIF-HOC

WILSON, WILS-RK,WILS-LR, WILS-GLR,NRTL, NRTL-RK, NRTL-2UNIQUAC, UNIQ-RK,UNIQ-2, UNIFAC, UNIF-LL,UNIF-LBY, UNIF-DMD

WILSONNRTLUNIQUACUNIFAC

N

Y

VAP?

Hexamers

DP?

Guidelines for Choosinga Property Method forPolar Non-ElectrolyteSystems


Aspen Properties uses the global property method for all propertycalculations, unless you specify a different property method for aspecific property analysis or data regression.

To specify the global property method:

1 From the Data menu, click Properties.

2 On the Global sheet, in the Property Method list box, specifythe property method.

3 You can also use the Process Type list box to help you selectan appropriate property method. In the Process Type list box,select the type of process you want to model. Each process typehas a list of recommended property methods.

4 In the Base Method list box, select a base property method.

5 If you are using an activity coefficient property method andwant to use Henry’s law for supercritical components, specifythe Henry component list ID in the Henry Components list box.

6 If you have a petroleum application that requires free watercalculations, specify the property method for the free waterphase in the Free-Water Method list box and water solubilityoption in the Water Solubility list box

7 For electrolyte applications, you must select an electrolyticproperty method, then select the Chemistry ID in the ChemistryID list box. You can also specify the electrolyte computationmethod in the Use True-Components check box. See Chapter13 for more details on how to define the electrolyte solutionchemistry.

You can override the global property method by specifying a localproperty method on the Properties sheet of an analysis or on theSetup sheet of a regression case.

The local specifications apply only to that property analysis orregression case.

Defining Supercritical ComponentsActivity coefficient property methods handle supercriticalcomponents present in the liquid phase by using the Henry’s law inconjunction with the asymmetric convention for activitycoefficient normalization.

Equation-of-state property methods do not require specialtreatment for supercritical components.

Specifying the GlobalProperty Method

Specifying a LocalProperty Method


To use Henry’s law for supercritical components:

1 Select an appropriate property method. These property methodsallow Henry’s law:

B-PITZER NRTL-2 UNIQUAC VANL-2

IDEAL PITZER UNIQ-HOC WILSON

ELECNRTL PITZ-HG UNIQ-NTH WILS-HF

ENRTL-HF SOLIDS UNIQ-RK WILS-HOC

ENRTL-HG UNIFAC UNIQ-2 WILS-NTH

NRTL UNIF-DMD VANLAAR WILS-RK

NRTL-HOC UNIF-HOC VANL-HOC WILS-2

NRTL-NTH UNIF-LBY VANL-NTH WILS-GLR

NRTL-RK UNIF-LL VANL-RK WILS-LR

2 Define a Henry’s component group using the Henry Compsforms.

3 Enter the ID of the Henry’s component group on the PropertiesSpecifications Global sheet.

For more information on Henry’s law, see Physical PropertyMethods and Models.

Using Free Water CalculationsFor water-hydrocarbon applications, two liquid phases oftencoexist with a vapor phase. Aspen Properties has two approachesfor modeling these types of vapor-liquid-liquid equilibriumcalculations:

• Rigorous three-phase calculations

• Calculations with a free water approximation. When you usefree water approximation, Aspen Properties assumes the waterphase is pure liquid water (free water).

Free water calculations are:

• Normally adequate for water-hydrocarbon systems, where thehydrocarbon solubility in the water phase is generallynegligible.

• Always faster than rigorous three-phase calculations, andrequire minimal physical property data.

For more information on free-water calculations. See PhysicalProperty Methods and Models.


When you use the free water approximation, you must specify theproperty method to be used for the free water phase. This propertymethod calculates all thermodynamic and transport properties forthe free-water phase.

To choose a property method:

1 Go to the Properties Specifications Global sheet.

2 In the Free-Water Method list box, select one:

PropertyMethod

Description Merits

STEAM-TA 1967 ASME steam tablecorrelations (default)

-

STEAMNBS NBS/NRC steam tablecorrelations

More accurate than theASME steam table

IDEAL orSYSOP0

For systems at low ormoderate pressures

More efficient calculationsthan STEAM-TA orSTEAMNBS

The global property method is used to calculate the K-value ofwater unless you specify another method.

In free water calculations, you can use a special method tocalculate the K-value of water in the organic phase. This methoddepends on the solubility of water in the organic phase.

vw

lww

wKϕϕγ *,

=

Where:

γw = Activity coefficient of water in the organicphase, calculated from water solubility.

ϕw*,l = Fugacity coefficient of pure liquid watercalculated using the free-water phase propertymethod.

ϕwv = Fugacity coefficient of water in the vaporphase.

Specifying Propertiesfor the Free WaterPhase

Special Method for K-Value of Water in theOrganic Phase


To select a calculation method for γw and ϕwv:

1 Go to the Properties Specifications Global sheet.

2 In the Water Solubility list box, select one:

WaterSolubilityOption

Calculates γw from Calculates ϕwv from

0sol

w

wx

1=γFree-water property method

1sol

w

wx

1=γPrimary property method

2 solwwsol

wwww xx

xxTf === when

1 where),( γγ

Primary property method

3 The K-value of water is calculated by the primary property method

Water solubility option 3 is not recommended unless binaryinteraction parameters regressed from liquid-liquid equilibriumdata are available.

Note: sol

wx is solubility of water in the organic phase, calculatedusing the water-solubility correlation(WATSOL). See AspenProperties Physical Property Methods and Models, Chapter 3, fordescriptions of the water solubility correlation.

Specifying Electrolyte CalculationsTo model an electrolyte system, you must:

• Use an electrolyte property method. ELECNRTL isrecommended. Other property methods are PITZER, B-PITZER, ENRTL-HF, ENRTL-HG AND PITZ-HG.

• Define the solution chemistry on the Reactions ChemistryStoichiometry sheet.

• Select the solution chemistry ID to be used with the electrolyteproperty method in the Chemistry ID list box on the PropertiesSpecifications Global sheet.

• Specify either the true or apparent component calculationapproach using the Use True Components check box.

Use the Elec Wizard button on the Components SpecificationsSelection sheet to open the Electrolytes Wizard, which can set upall of these specifications for you.

How to Select aCalculation Method


Modifying Property MethodsProperty methods are defined by calculation paths (routes) andphysical property equations (models), which determine howproperties are calculated.

Built-in property methods are sufficient for most applications.However, you can modify a property method to include, forexample:

• A route that calculates liquid fugacity coefficients without thePoynting correction

• A route that calculates liquid enthalpy without heat of mixing

• A different equation-of-state model for all vapor phaseproperty calculations

• A different set of parameters (for example, dataset 2) for anactivity coefficient model

• A route that calculates liquid molar volume using the Rackettmodel, instead of a cubic equation of state

You can make common modifications to a property method on theProperties Specifications Global sheet:


2 On the Global sheet, select the property method you want tomodify in the Property method list box.

3 Check the Modify Property Models check box.

4 When prompted, enter a new name for your modified propertymethod and click OK. Although it is not required, it is highlyrecommended that you specify a new name for the modifiedproperty method.

You can make these modifications:

In this box To do this

Vapor EOS Select an equation of state model for all vapor phaseproperties calculations

Liquid gamma Select an activity coefficient model

Data set Specify parameter data set number for the EOS orliquid gamma model

Liquid enthalpy Select a route to calculate liquid mixture enthalpy

Liquid volume Select a route to calculate liquid mixture volume

Poynting correction Specify whether or not the Poynting correction isused in calculating liquid fugacity coefficients.

Heat of mixing Specify whether or not heat of mixing is included inliquid mixture enthalpy.

Modifying a Built-inProperty Method


For additional and advanced modifications, use the PropertiesProperty Methods form:


2 In the left pane of the Data Browser, double-click the PropertyMethods folder.

The Object Manager appears.

3 Select the Property Method you want to modify and click Edit.– or –

To create a new property method, click New, then specify thenew property method.

4 Use the Routes sheet to specify property routes and the Modelssheet to specify property models. If you need to use both theRoutes and Models sheets, use the Routes sheet first.

The Routes sheet displays the base property method, the propertiesand route ID used to calculate each property. For convenience,properties are categorized as follows:

• Pure thermodynamic

• Mixture thermodynamic

• Pure transport

• Mixture transport

To modify a route in the property method, select a desired route inthe Route ID box. You can also:

Click this button To do this

Create Create a new route for the selected property

Edit Modify a selected route

View View the structure of a selected route. The structureshows exactly how the route is calculated and bywhat methods and models.

The property models used by all the routes for the property methodare displayed on the Models sheet.

Warning: If you modify the Routes sheet after you have modifiedthe Models sheet, the changes you made on the Models sheet willbe lost. You must re-enter your changes on the Models sheet.

The Models sheet displays the property models used forcalculation of the properties in the property method. To modify aproperty model, select the desired model in the Model Namecolumn.

Making AdvancedModifications to aProperty Method

About the Routes Sheet

About the Models Sheet


This table describes the different boxes on the Models sheet:

Use this box To specify

Model name The model you want to use to calculate eachproperty

Data set The data set number for the parameters for themodel

For a given model:

Use this button To Get

Affected properties A list of properties affected by the model.Models such as equation of state are used tocalculate more than one property.

Option codes Model option codes. Option codes are used tospecify special calculation options.

Warning: If you modify the Routes sheet after you have modifiedthe Models sheet, the changes you made on the Models sheet willbe lost. You must re-enter your changes on the Models sheet.

Property Methods forNonconventional ComponentsThe only properties calculated for nonconventional componentsare enthalpy and density. The following tables list the modelsavailable. See Aspen Properties Physical Property Methods andModels, Chapter 3, for detailed descriptions of these models.

This table shows the general models:

Property Model Attribute Requirements

ENTHALPY ENTHGEN GENANAL

DENSITY DNSTYGEN GENANAL

This table shows the special models for coal and coal-derivedmaterials:

Property Model Attribute Requirements

ENTHALPY HCOALGENHCJ1BOIEHCOAL-R8HBOIE-R8

ULTANAL, PROXANAL, SULFANALULTANAL, PROXANAL, SULFANALULTANAL, PROXANAL, SULFANALULTANAL, PROXANAL, SULFANAL

DENSITY DCOALIGTDCHARIGT

ULTANAL, SULFANALULTANAL, SULFANAL

NonconventionalProperty Models


The tabular models for nonconventional components are:

Property Model

ENTHALPY ENTHLTAB

DENSITY DNSTYTAB

To specify the models used to calculate physical properties fornonconventional components:


2 Double-click the Advanced folder.

3 Select the NC-Props form.

4 Select a component in the Component list box of the PropertyMethods sheet.

5 Specify the models for enthalpy and density.Aspen Properties automatically fills in the required componentattributes for the models you specified.

Specifying theModels forNonconventionalComponents

Aspen Properties 11.1 User Guide Physical Property Parameters and Data • 7-1

C H A P T E R 7

Physical Property Parametersand Data

OverviewFor help on physical property parameters and data, see one of thefollowing topics:

• About parameters and data

• Determining property parameter requirements

• Retrieving parameters from databanks

• Entering property parameters

• Using tabular data and polynomial coefficients

• Using property data packages

About Parameters and DataWhen beginning any new calculation or preparing a new propertypackage, it is important to check that you have correctlyrepresented the physical properties of your system. After you selectthe property methods for a calculation, you must determineproperty parameter requirements and ensure that all requiredparameters are available.

7-2 • Physical Property Parameters and Data Aspen Properties 11.1 User Guide

In order to understand this topic, it is important to distinguishbetween the terms Parameters and Data:

Item Definition Example

Parameters The constants used inthe many differentphysical propertymodels, or equations,used by AspenProperties to predictphysical properties

These can be scalar constants suchas molecular weight (MW) andcritical temperature (TC), or theycan be temperature-dependentproperty correlation parameterssuch as the coefficients for theextended Antoine vapor pressureequation (PLXANT).

Data Raw experimentalproperty data that canbe used for estimationor regression ofparameters

Vapor pressure vs. Temperaturedata could be used to estimate orregress the extended Antoineparameters (PLXANT).

Determining Property ParameterRequirementsDepending on the type of calculation, your model will requiredifferent parameters. This topic describes the parameterrequirements for some basic property calculations, that is, for:

• Minimum parameter requirements

• Henry’s law

• Thermodynamic reference state

Most equation-of-state and activity coefficient models requirebinary parameters for meaningful results. To determine parameterrequirements based on your chosen property methods, see theProperty Method Tables in Aspen Properties Physical PropertyMethods and Models for each property method you select.

For most property calculations, the following parameters arerequired:

Enter orretrieve thisparameter

For On this type ofProperties Parametersform

MW Molecular weight Pure Component Scalar

PLXANT Extended Antoine vaporpressure model

Pure ComponentT-Dependent

CPIG orCPIGDP

Ideal gas heat capacitymodel


DHVLWT orDHVLDP

Heat of vaporization model Pure ComponentT-Dependent

Minimum ParameterRequirements


This table gives further information:

If you These parameters arerequired

Enter them on this typeof Properties Parametersform

Requestfree-watercalculations

Parameters for the watersolubility model(WATSOL)


If you use Henry’s law for supercritical components (ordissolved-gas components), Henry’s constant model parameters(HENRY) are required for all dissolved-gas components with thesolvents. You must list the supercritical components on theComponents Henry Comps Selection sheet.

Aspen Properties does not automatically designate or determinesupercritical components based on process condition and thecritical temperature of the components.

If You require these parameters

More than one solventis in the mixture

Henry’s constant parameters for eachdissolved-gas solvent pair.

Henry’s constants arenot available for allsolvents

Henry’s constants for the major solvents.Henry’s constants for the minor solvents can bemissing. Aspen Properties uses a rigorousdefaulting procedure when Henry’s constants aremissing for a minor solvent component.

Enter Henry’s constant model parameters on the Input sheet of theHENRY-1 object on the Properties Parameters Binary InteractionHENRY-1 form.

The default reference state for thermodynamic properties is theconstituent elements in an ideal gas state at 25° C and 1 atm. Tocalculate enthalpies, entropies, and Gibbs free energies, AspenProperties uses:

• Standard heat of formation (DHFORM)

• Standard Gibbs free energy of formation (DGFORM)

For systems that do not involve chemical reaction, you may allowDHFORM and DGFORM to default to zero.

Values of Must be available for all components

DHFORM Participating in chemical reactions

DGFORM Involved in equilibrium reactions modeled by the AspenPlus RGibbs reactor model

Conventional solid components may require:

• Standard solid heat of formation (DHSFRM)

• Standard solid Gibbs free energy of formation (DGSFRM)

ParameterRequirements forHenry’s Law

ParameterRequirements forThermodynamicReference State

Reference State forConventional SolidComponents


Enter them on the Properties Parameters Pure Component ScalarInput sheet.

The reference state for ionic species is infinite dilution in water. Tocalculate enthalpy, entropy, and Gibbs free energy of ions, AspenProperties uses:

• Standard heat of formation in water at infinite dilution(DHAQFM)

• Standard Gibbs free energy of formation in water at infinitedilution (DGAQFM)

See Physical Property Methods and Models, Chapters 2 and 3 fordetails on enthalpy calculations.

Retrieving Parameters fromDatabanksAspen Properties databanks contain all required parameter valuesfor a very large number of components. This topic explains how toretrieve these built-in parameters from Aspen Propertiesdatabanks:

• Pure component parameters

• Equation-of-state binary parameters

• Activity coefficient binary parameters

• Henry’s Law constants

• Electrolyte and binary pair parameters

Aspen Properties retrieves pure component parametersautomatically from its pure component databanks. Use theComponents Specifications Databanks sheet to specify thedatabanks to search and their search order. Parameters missingfrom the first selected databank will be searched for in subsequentselected databanks.

See Entering Pure Component Constants.

Since built-in pure component databanks reside with thecalculation engine, the available parameters do not appearautomatically on any Parameters Pure Component Input sheets.You can review these parameters by using the Review button onthe Components Specifications Selection sheet. When you clickthe Review button, the Data Browser will automatically open at theParameters Pure Component Scalar form. All available scalarparameters are displayed on the Review-1 form. Temperaturedependent parameters are displayed on its individual form. Youcan then override the databank values with your own values.

Reference State for IonicSpecies

Retrieving PureComponentParameters


To generate a report of all available pure component parametersthat will be used in the calculation for the components andproperty methods specified:

1 From the Tools menu, click Retrieve Parameters Results.

2 On the Retrieve Parameter Results dialog box, click OK togenerate a report.

3 On the next Retrieve Parameter Results dialog box, click OK toview the results.

The Data Browser automatically opens at the PropertiesParameters Results folder.

4 In the left pane of the Data Browser, choose the PureComponent form from the Results folder.

The Parameters Results Pure Components form contains a sheetfor scalar parameters and a sheet for T-Dependent parameters. Oneach sheet you can choose to view the actual parameter values, orthe status. For the status of parameter results, the following statusis possible:

Status Indicates the parameter is

Available Available in the databank, entered on the ParametersInput sheet, estimated, or regressed

Default A system default value

Missing Missing

For many component systems, binary parameters are available forthese models:

Model Parameter name

Standard Redlich-Kwong-Soave RKSKIJ

Standard Peng-Robinson PRKIJ

Lee-Kesler-Plöcker LKPKIJ

BWR-Lee-Starling BWRKV, BWRKT

Hayden-O'Connell HOCETA

Aspen Properties retrieves any databank values and uses themautomatically. Whether you enter these parameters yourself orretrieve them from a databank, you can view them from theappropriate Properties Parameters Binary Interaction Input sheet.Aspen Properties creates one form for each binary parameter.

If you do not want to retrieve built-in equation-of-state binaryparameters, remove the databank name from the SelectedDatabanks list on the Databanks sheet of the Properties ParametersBinary Interaction form for your equation-of-state model. Use theInput sheet to enter your own binary parameter values. For moreinformation see Entering Scalar Binary Parameters.

Generating a Report ofAvailable PureComponent Parameters

Retrieving Equation-of-State BinaryParameters


Aspen Properties has built-in binary parameters for a large numberof component pairs. Binary parameters are available for thefollowing property methods for vapor-liquid applications:

Property method Parameter name

NRTL NRTL

NRTL-HOC NRTL

NRTL-RK NRTL

UNIQUAC UNIQ

UNIQ-HOC UNIQ

UNIQ-RK UNIQ

WILSON WILSON

WILS-HOC WILSON

WILS-GLR WILSON

WILS-LR WILSON

WILS-RK WILSON

For liquid-liquid applications, binary parameters are available forthe following property methods:

Property method Parameter name

NRTL NRTL

NRTL-HOC NRTL

NRTL-RK NRTL

UNIQUAC UNIQ

UNIQ-HOC UNIQ

UNIQ-RK UNIQ

AspenTech developed these parameters using data from theDortmund Databank.

Whenever you select these property methods, Aspen Propertiesretrieves these parameters automatically and displays them on theInput sheet of the appropriate Properties Parameters BinaryInteraction forms. Aspen Properties creates a form for each binaryparameter. Use Help to obtain information about the quality ofeach set of parameters-for example, sum of squares error andaverage and maximum deviations of the fit.

If you do not want to retrieve built-in binary parameters, removethe databank name from the Selected Databanks list on theDatabanks sheet of the Properties Parameters Binary Interactionform. Use the Input sheet to enter your own binary parametervalues.

For more information, see Entering Temperature-DependentBinary Parameters.

Retrieving ActivityCoefficient BinaryParameters


Henry’s law constants are available for a large number of solutes insolvents. The solvents are water and many organic components.AspenTech developed these parameters using data from theDortmund Databank.

If you use an activity coefficient property method and define a setof Henry’s components, Aspen Properties retrieves the Henry’sconstants automatically and displays them on the Input sheet of theProperties Parameters Binary Interaction HENRY-1 form.

If you do not want to retrieve built-in Henry’s law constants,remove both the BINARY and HENRY databanks from theSelected Databanks list on the Databanks sheet of the HENRY-1form.

Binary and pair parameters of the Electrolyte NRTL model areavailable for many industrially important electrolyte systems.

Aspen Properties retrieves the binary parameters and displays themon the Properties Parameters Binary Interaction forms. For pairparameters, Aspen Properties displays them on the PropertiesParameters Electrolyte Pair forms.

If you do not want to retrieve built-in parameters, remove thedatabank name from the Selected Databanks list on the Databankssheet of the applicable form.

Entering Property ParametersIf any parameters required by your calculations are missing fromthe databanks, or if you do not want to use databank values, youcan:

• Enter any parameters or data directly.

• Estimate parameters using Property Estimation.

• Regress parameters from experimental data using DataRegression.

This section explains how to enter the following parametersdirectly:

For help on entering parameters, see one of the following topics:

• Forms for entering property parameters

• How to enter property parameters

• Pure component constants

• Pure component correlation parameters

• Parameters for nonconventional components

• Scalar binary parameters

Retrieving Henry’sLaw Constants

Retrieving ElectrolyteBinary and PairParameters


• Temperature-dependent binary parameters

• Binary parameters from Dechema

• Electrolyte pair parameters

• Ternary parameters

The table below shows where to enter the different types ofproperty parameters:

Use the Input sheet of thisProperties Parameters form

To enter

Pure Component Scalar Scalar pure component parameters, such as critical temperature (TC) ormolecular weight (MW)

Pure Component T-Dependent Temperature-dependent pure component property correlation parameters,such as PLXANT for the extended Antoine vapor pressure model

Pure ComponentNonconventional

Unary parameters for nonconventional components

Binary Interaction Scalar binary parameters, such as the RKSKIJ binary parameters for theRedlich-Kwong-Soave equation-of-state model

Temperature-dependent binary parameters (that is, parameters definedwith more than one element) such as the NRTL binary parameters orHenry’s law constants

Electrolyte Pair Electrolyte-molecule and electrolyte-electrolyte pair parameters requiredby the electrolyte NRTL model, such as the GMELCC parameters

Electrolyte Ternary Electrolyte ternary parameters required by the Pitzer model, such as thecation1-cation2-common anion parameters and anion1-anion2-commoncation parameters (GMPTPS)

UNIFAC Group Area and volume parameters for the UNIFAC functional groups

UNIFAC Group Binary Scalar group-group interaction parameters for the original UNIFACmodel (GMUFB)

T-Dependent group-group interaction parameters for the modifiedUNIFAC models, such as the Dortmund-modified UNIFAC and theLyngby-modified UNIFAC models

The general procedure for entering all property parameters is asfollows:

To enter property parameters:


2 In the left pane of the Data Browser, double-click theParameters folder.

3 Click the folder for the type of parameters you want to enter(Pure Component, Binary Interaction, Electrolyte Pair,Electrolyte Ternary, UNIFAC Group, or UNIFAC GroupBinary).

Aspen Properties automatically creates parameter sets for anybinary interaction, electrolyte pair, and parameters required bythe property methods specified on the Properties Specifications

Forms for EnteringProperty Parameters

How to EnterProperty Parameters


form. The Object Manager for the appropriate parameter typedisplays the IDs for these parameter sets.

4 On the Object Manager for the parameter type you choose, youcan

• Enter values for an existing parameter set by selecting theparameter and clicking Edit.

– or –

• Create a new parameter set. In the Object Manager, clickNew. If prompted, select the appropriate parameter typeand parameter name, and click OK.

5 Use the Parameter input sheet to:

• Enter values for parameters that are not in the AspenProperties databanks

• Override defaults or databank values by entering your ownvalues

You can enter parameter values in any units. After you specifya parameter name, Aspen Properties automatically fills in thedefault units.

If you change the units of measurement for the parameter afteryou enter the parameter value, Aspen Properties does notconvert the displayed value.

Tip: When defining non-databank components using theComponents Specifications Selection sheet, you can use the UserDefined Components Wizard. The wizard guides you throughentering the basic pure component parameters required.

To enter pure component constants:



3 Click the Pure Component folder.

4 In the Parameters Pure Component Object Manager, you cancreate new parameter IDs, or modify existing IDs.

5 To create a new parameter set, on the Object Manager clickNew.

6 In the New Pure Component Parameters dialog box, the defaultparameter type is Scalar. Enter an ID or accept the default IDand click OK.

7 To modify an existing parameter ID, on the Object Managerselect the name of the parameter set, and click Edit.

Entering PureComponentConstants


8 On the Input sheet for pure component scalar parameters,define the matrix of components and parameters for which youare entering data values, and specify the appropriate units.

Enter critical temperature (TC) and critical pressure (PC) of410.2 K and 40.7 atm for component C1. Enter critical pressure of36.2 atm for component C2.

To enter coefficients for temperature-dependent pure componentproperty correlations:






6 In the New Pure Component Parameters dialog box, select T-dependent correlation, and choose the appropriate parametername from the list.

7 Click OK.


9 On the Input sheet, specify the components for which you haveparameter values.

Example of Entering PureComponent Constants

Entering PureComponentCorrelationParameters


10 Specify the appropriate units and enter the coefficients of theparameter as sequential elements. For a more detaileddescription of models and parameters, see Physical PropertyMethods and Models, Chapter 3.

You cannot enter more than one set of values for the sameparameter on the same form.

For component CLP, enter the coefficients for the Ideal Gas HeatCapacity Polynomial model (CPIG):

CP

IG = –2001.2 + 358.9T – 0.515T2 + 4.41 x 10–4T3 –1.58 x 10–7 T4

CPIG has units of J/kmol-K. T is in units of K.

To enter parameter values for nonconventional components:






6 In the New Pure Component Parameters dialog box, selectNonconventional.

7 Enter an ID or accept the default ID, then click OK.


9 On the Input sheet, choose a parameter from the Parameter list.

Example of Entering IdealGas Heat CapacityCoefficients

Entering Parametersfor NonconventionalComponents


10 Enter components, parameters, and units.

When you use the general enthalpy and density models shown inthe Nonconventional Property Models table, Aspen Propertiesrequires at least the first element of the heat capacity polynomial(HCGEN) and density polynomial (DENGEN), for eachconstituent of each nonconventional component. The heat offormation (DHFGEN) is required when reactions occur involvingnonconventional components.

Alternatively, you can enter tabular data directly. PolynomialTABPOLY models are not available for nonconventionalcomponents.

Property Model

ENTHALPY ENTHLTAB

DENSITY DNSTYTAB

For more information on using tabular data, see Using TabularData and Polynomial Coefficients.

To enter scalar binary parameters:



3 Click the Binary Interaction folder to open the Object Managercontaining the binary parameter sets used by your specifiedproperty methods.

4 On the Object Manager, select the scalar parameter of interestand click Edit.

5 Define the ij matrix of components for which you are enteringbinary parameter values.

6 Enter the parameter values.

Binary parameters for the Redlich-Kwong-Soave equation of state,RKSKIJ, are symmetric (that is, kij = kji). Enter the followingvalues for the binary parameters in the three-component systemC1-C2-C3:

Component Pair RKSKIJ

C1-C2 0.097

C1-C3 0

C2-C3 0.018

Note: You will not see the RKSKIJ-1 parameter in the BinaryInteraction Object Manager unless you have previously chosen theRK-SOAVE property method.

Entering ScalarBinary Parameters

Example for EnteringRedlich-Kwong-SoaveBinary Parameters


To enter temperature-dependent binary parameters:




4 On the Object Manager, select the temperature-dependentparameter of interest and click Edit.

5 On the Input sheet, enter component pairs in the Component iand Component j boxes.

6 Specify the units for the binary parameters.

7 Enter the coefficients of the parameters as sequential elementsfor each component pair.

The DECHEMA Chemistry Data Series contains a large number ofbinary parameters for the Wilson, NRTL, and UNIQUAC models.These binary parameters are not compatible with the form of theequations used in Aspen Properties. However, you can enter themdirectly, without any conversion, using the Dechema button on theProperties Parameters Binary Interaction Input sheet fortemperature dependent parameters.

To enter binary parameters from DECHEMA:



EnteringTemperature-Dependent BinaryParameters

Entering BinaryParameters fromDECHEMA



4 On the Object Manager, select NRTL-1, WILSON-1, orUNIQ-1 and choose Edit.

5 On the Input sheet, enter component pairs in the Component iand Component j boxes.

6 With the appropriate component pair selected, click theDechema button.

7 In the Dechema Binary Parameters dialog box, enter the binaryparameter values. You can also specify whether the parameterscame from the VLE or LLE collection.

8 Click OK.Aspen Properties converts the binary parameters you enter anddisplays the converted values on the Input sheet.

Aspen Properties databanks contain both parameters developedby Aspen Technology, Inc. and those obtained from theDECHEMA Chemistry Data Series (databank name = VLE-LIT). You will seldom need to enter binary parameters fromthe DECHEMA Chemistry Data Series.

Enter the following binary parameters for ethanol (i) and water (j),as reported in the DECHEMA Chemistry Data Series, Vol. I, Part1A, p. 129:

aij = -517.9603 cal/mol

aji = 1459.309 cal/mol

αij = 0.0878

Example of EnteringNRTL Binary Parametersfrom DECHEMA


You can request the estimation of missing binary parameters forthe Wilson, NRTL, and UNIQUAC models, using the PropertiesParameters Binary Interaction form. The UNIFAC groupcontribution method will be used. For convenience, AspenProperties provides this capability in addition to the PropertyConstant Estimation System (PCES).

To estimate binary parameters:

1 Go to the Properties Parameters Binary Interaction ObjectManager.

2 Select the WILSON-1, NRTL-1 or UNIQ-1 binary parameterform of interest and choose Edit.

3 On the Input sheet, check the Estimate All Missing Parametersby UNIFAC check box.

Use the Properties Parameters Electrolyte Pair form to enter valuesfor molecule-electrolyte and electrolyte-electrolyte pair parametersfor the Electrolyte NRTL model.

To enter electrolyte pair parameters:



3 Click the Electrolyte Pair folder.

4 On the Electrolyte Pair Object Manager, select a parametername, and click Edit.

5 On the Input sheet, define the molecule-electrolyte orelectrolyte-electrolyte pairs for which you are entering values.

6 Enter the parameter values for the specified pairs.

Enter the following electrolyte NRTL pair parameters (GMELCC)for the brine system:

τH2O,Na+ Cl- = 8.572

τNa+ Cl-,H2O = -4.435

NaCl dissociates completely into Na+ and Cl-.

Estimating BinaryParameters forActivity CoefficientModels

Entering ElectrolytePair Parameters

Example of EnteringElectrolyte NRTL PairParameters


Use the Properties Parameters Electrolyte Ternary form to entervalues for the Pitzer ternary parameters when using the Pitzerelectrolyte activity coefficient model.

For example, you can enter cation1-cation2-common anionparameters and anion1-anion2-common cation parameters(GMPTPS).

To enter electrolyte ternary parameters:



3 Click the Electrolyte Ternary folder.

4 In the Electrolyte Ternary Object Manager, you can create newparameter IDs, or modify existing IDs.


6 In the Create New ID dialog box, enter an ID in the Enter IDbox, or accept the default ID.

7 Click OK.


9 Select an electrolyte ternary parameter from the Parameter list.

10 With Cation selected in the View list, enter the cation1-cation2-common anion parameters by listing two cations, thecommon aion(s), and the respective parameter values. Enter allcation1-cation2-common anion parameters with the Cationview selected.

Entering TernaryParameters


11 Select Anion from the View list.

12 Enter the anion1-anion2-common cation parameters by listingtwo anions, the common cation(s), and the respectiveparameter values. With the Anion view selected, continue tolist all anion1-anion2-common cation parameters.

For more information on using the electrolyte features with AspenProperties, see Generating Electrolyte Components and Reactions.

Enter the following Pitzer ternary parameters (GMPTPS) for theNaCl/CaSO4 system:

i j k ψijk

Na+ Ca+2 Cl -0.014

Na+ Ca+2 SO4-2 -0.023

Cl SO4-2 Na+ 0.0014

Cl SO4-2 Ca+2 0.0

Cation view

Example of EnteringElectrolyte Pitzer TernaryParameters


Anion view

Using Tabular Data and PolynomialCoefficientsIn addition to the standard Aspen Properties physical propertymethods and models, you can represent some properties through:

• Direct use and interpolation of user-supplied tabular data

• Calculation from a general polynomial model

For help on using tabular data and polynomial coefficients, see oneof the following:

• Tabpoly properties

• How Aspen Properties uses tabular data and polynomialcoefficients

• Entering tabular data

• Entering polynomial coefficients for general polynomial model

• Adjusting reference states for tabular data and polynomials

• Adjusting tabular data or polynomials for the effect of pressure


This table shows the Tabpoly properties and the model form usedto represent the property. The polynomial model is of the form:

lnTaT

a

T

a

T

aTaTaTaac)LogarithmiorormalProperty(N 8

72653

42

321 +++++++=

Property Model Form †

Density for nonconventional components Normal

Enthalpy for nonconventional components Normal

Enthalpy of fusion Normal

Enthalpy of sublimation Normal

Enthalpy of vaporization Normal

Henry’s constant Logarithmic

Ideal gas enthalpy Normal

Ideal gas heat capacity Normal

Liquid diffusion coefficient Normal

Liquid enthalpy Normal

Liquid enthalpy departure Normal

Liquid entropy Normal

Liquid entropy departure Normal

Liquid fugacity coefficient for a component ina mixture

Logarithmic

Liquid Gibbs free energy Normal

Liquid Gibbs free energy departure Normal

Liquid heat capacity Normal

Liquid-Liquid K-value Logarithmic

Liquid thermal conductivity Normal

Liquid viscosity Logarithmic

Liquid volume Normal

Pure component liquid fugacity coefficient Logarithmic

Pure component vapor fugacity coefficient Logarithmic

Solid enthalpy Normal

Solid enthalpy departure Normal

Solid entropy Normal

Solid entropy departure Normal

Solid fugacity coefficient Logarithmic

Solid Gibbs free energy Normal

Solid Gibbs free energy departure Normal

Solid heat capacity Normal

Solid thermal conductivity Normal

Solid vapor pressure Logarithmic

Solid volume Normal

Surface tension Normal

Tabpoly Properties


Property Model Form †

Vapor diffusion coefficient Normal

Vapor enthalpy Normal

Vapor enthalpy departure Normal

Vapor entropy Normal

Vapor entropy departure Normal

Vapor fugacity coefficient for a component ina mixture

Logarithmic

Vapor Gibbs free energy Normal

Vapor Gibbs free energy departure Normal

Vapor heat capacity Normal

Vapor-Liquid K-value Logarithmic

Vapor pressure Logarithmic

Vapor thermal conductivity Normal

Vapor viscosity Normal

Vapor volume Normal

† If the model form is logarithmic, the tabular model uses thelogarithmic transformation of the property to interpolate andextrapolate. The polynomial model is the logarithmic form of theequation.

Aspen Properties calculates the property for the pure component,using the tabular data and polynomial coefficients you enter. If youdo not provide data for all components, Aspen Properties uses theproperty models of the ideal property method (IDEAL), for thecomponents without data. For most properties, Aspen Propertiescalculates mixture properties using mole fraction average idealmixing.

iimixture PropertyxProperty ∑=

Aspen Properties uses your tabular data directly - it does not fit apolynomial equation to the data. When necessary, AspenProperties uses a quadratic interpolation method to determine theproperty value at a given temperature. You should provide tabulardata at small temperature intervals to ensure accuracy.

When the temperature is outside the lowest or highest temperatureof the data that you entered, Aspen Properties calculates theproperty by linear extrapolation. If the model form of the propertyis logarithmic, Aspen Properties uses the logarithmictransformation of the property to interpolate and extrapolate. Forpolynomial models when temperature is outside the lower andupper limits of the correlation, Aspen Properties also calculates theproperty by linear extrapolation.

How AspenProperties UsesTabular Data andPolynomialCoefficients


Aspen Properties can automatically generate entropy and Gibbsfree energy data from the enthalpy or heat capacity data that youenter.

If you enter Then

Enthalpy or heat capacity data You can use the Data GenerationOptions on the Specifications sheet togenerate entropy and Gibbs freeenergy.

Vapor enthalpy data Also enter ideal gas enthalpy data toensure consistency.

Enthalpy, entropy, and Gibbs freeenergy data

Make sure they are consistent (G = H– TS).

To enter experimental data for use with Property Estimation orData Regression, use the Properties Data forms.

To enter tabular data:


2 From the left pane of the Data Browser, go to the PropertiesAdvanced Tabpoly Object Manager.

3 Click New to create a new object.

4 Enter an ID or accept the default ID, and then click OK.

5 On the Specifications sheet, choose the property for which youare entering data in the Property list. You can enter data foronly one property on each Tabpoly form. Use as many forms asneeded to enter your data.

6 In the For Property Method list, choose the property methodfor which the Tabpoly property is to be used. Specify All to usethe data for all property methods in the calculation.

7 On the Data sheet, choose the component for which you havedata, from the Component list box.

8 Select data type tabular Data, then enter the tabular data(property versus temperature) for the component.

You must enter the temperature-dependent tabular data in orderof ascending temperature points. Aspen Properties determinesthe units for the temperature and the property data from theUnits-Set you specify in the Units list box on the Data Browsertoolbar.

Entering Tabular Data


This example assumes that the Units list box on the Data Browsertoolbar is referencing a new Units-Set defined with temperatureunits of C and pressure units of mmHg.

Enter the following tabular data:

Vapor pressure (mmHg) Temperature (C)

70 0

177 20

390 40

760 59.4

2358 100

8200 160

Example of EnteringVapor Pressure Data forComponent CLP


To enter polynomial coefficients for a general polynomial model:


2 In the left pane of the Data Browser, double-click theAdvanced folder.

3 Click the Tabpoly folder.

4 On the Tabpoly Object Manager, click New to create a newobject.

5 Enter an ID or accept the default ID, and then click OK.

6 On the Specifications sheet, specify the property for which youare entering polynomial coefficients in the Property list box.You can enter polynomial coefficients for only one property oneach form. Use as many forms as needed to enter yourcoefficients.

7 In the For Property Method list box, choose the propertymethod for which the Tabpoly property is to be used. SpecifyAll to use the data for all property methods in the calculation.

8 On the Data sheet, choose the component for which you havecoefficients, from the Component list.

9 Select the data type: Polynomial Coefficient, then enter thegeneral polynomial coefficients for the selected component.

The polynomial model is of the form:

lnTaT

a

T

a

T

aTaTaTaac)LogarithmiorormalProperty(N 8

72653

42

321 +++++++=

See Tabpoly Properties to determine whether the property youwant to enter uses the normal or logarithmic form.

The coefficients a2 through a8 default to zero. The lowertemperature limit of the correlation (Min. temperature) defaultsto 0 K. The upper temperature limit (Max. temperature)defaults to 1000 K. When the temperature is outside the limits,Aspen Properties calculates the property by linearextrapolation.

The Units-Set you specify in the Units list box on the DataBrowser toolbar determines the units for the coefficients. If a5,a6, a7, or a8 is non-zero, Aspen Properties assumes absolutetemperature units for all coefficients.

Entering PolynomialCoefficients for theGeneral PolynomialModel


Aspen Properties can adjust the reference state of the enthalpy,entropy, and Gibbs free energy data that you entered. To specifythis:

1 On the Tabpoly Specifications sheet, deselect the Do NotAdjust Reference State check box for your Tabular data or yourPolynomial data.

2 Specify the basis (Mole or Mass) for your reference value andfor the data, in the Basis list box.

3 On the Reference Points sheet, select the component for whichyou want to adjust the reference state, in the Component listbox.

4 In the Reference Points boxes enter a reference Temperatureand a reference value for Enthalpy, Entropy, or Gibbs freeenergy.

5 If you want to enter reference values and have AspenProperties generate entropy and Gibbs free energy data fromthe enthalpy or heat capacity data that you enter, you mustenter reference values for two of the three properties. Thereference values must be at the same temperature.

6 To use the Aspen Properties default reference state, do notenter any data on the Reference Points sheet. However, youmust supply these parameter values for (or they must beavailable in the databanks):

• DHFORM, DGFORM, PLXANT

• DHVLWT (or DHVLDP)The Aspen Properties thermodynamic reference state is thecomponent's constituent elements in an ideal gas state at 25°Cand 1 atm.

If the application has Then

No chemical reactions You can select the reference states arbitrarily.

Chemical reactions You must select reference states that includeDHFORM for all components undergoingreaction.

Equilibrium reactions You must select reference states that includeDGFORM for all components undergoingreaction.

Adjusting ReferenceStates for TabularData and Polynomials


Aspen Properties adjusts vapor-liquid K-values, Gibbs freeenergies, and entropies for the effect of pressure using thefollowing relationships:

−=

−=

=

P

PnRTPTgPTg

P

PnRPTsPTs

PTKP

PPTK

refref

refref

refref

1),(),(

1),(),(

),(),(

Where:

P ref = Reference pressure (the pressure at which thedata was obtained)

P = Actual system pressure

T = Temperature

K(T,Pref) = K-value at T and the reference pressure

s(T,Pref) = Entropy at T and the reference pressure

g(T,Pref) = Gibbs free energy at T and the referencepressure

To request pressure adjustment:

1 Go to the Reference Points sheet of the Tabpoly form.

2 Choose the component for which you want to specify thereference pressure, from the Component list box.

3 In the Pressure box, enter the reference pressure.

For K-values, Aspen Properties makes no adjustment for thepressure effect, unless you supply the reference pressure. Youshould always enter a reference pressure, unless the pressure rangeof the calculation matches that of the data.

If you use the Aspen Properties thermodynamic reference state forentropy and Gibbs free energy, an adjustment for the pressureeffect is always performed using Pref = 101325 N/m2. If you do notuse the Aspen Properties reference state, Aspen Properties adjustsfor the pressure effect only if you supply the reference pressure.

Adjusting TabularData or Polynomialsfor the Effect ofPressure

Requesting PressureAdjustment


Using Property Data PackagesThis topic describes the Property Data Packages available in AspenProperties.

You can use these data packages to model many importantindustrial processes. Theses data packages have been developedusing publicly available literature data. They will be updated asnew data becomes available. For your particular process, you mayneed to add or remove components and provide additionalinteraction parameters.

• Ammonia-water

• Ethylene

• Flue gas treatment

• Formaldehyde-methanol-water

• Glycol dehydration of natural gas

• Mineral solubilities in water using the Pitzer model

• Gas treating processes using amines: MDEA, DEA, DGA,AMP, and MEA

• Methyl-amine

To use a data package:

1 From the File menu, click Import.

2 In the Import dialog box, click the Look In Favorites button.

3 From the list of favorite folders, select Data Packages.

4 Select the data package that you want and click Open.

Use this data package for ammonia and water. This data packageuses the Electrolyte NRTL model and also the SR-POLARequation of state for non-electrolyte application.

This data package is applicable from 5 - 250 °C with pressure up to100 bar when used with the Electrolyte NRTL model. For highertemperature and pressure use the SR-POLAR equation of state.

Use this data package to model Ethylene processes. This datapackage uses the SR-POLAR equation of state model because ofits versatility in representing both hydrocarbons and polarcomponents such as water.

Pure component parameters were evaluated using experimentaldata for vapor pressure, liquid heat capacity and liquid density.

Binary parameters were evaluated from experimental VLE andLLE data.

Using a Data Package

Ammonia-Water DataPackage

Ethylene DataPackage


This data package should provide a very good starting point forbuilding the Ethylene process model. Calculation results can beimproved by regressing missing binary parameters or updating theexisting parameters with the new ones based on latest experimentaldata.

Aspen Properties provides special data packages for aminessystems: MDEA, DEA, MEA, DGA and AMP (2-amino-2-methyl-1-propanol, C4H11NO-1).

These packages allow you to accurately model amines gas treatingprocesses.

These data packages use the electrolyte capabilities, and also takeinto consideration kinetic reactions of CO2 in the liquid phase. Thereaction kinetics can be used in either the Aspen PlusRADFRAC or RATEFRAC distillation models. This modelingapproach is fundamentally sound and has been validated throughindustrial applications. These data packages give more accurateresults than those that do not consider kinetics reactions.

The following table shows the range of applications:

System Property PackageName

Temperature Amines Concentration

AMP KEAMP 40-100 °C 2.47 to 4.44 molal

MDEA KEMDEA 25 - 120 °C Up to 50 weight %

DEA KEDEA Up to 140 °C Up to 30 weight %

DGA KEDGA Up to 100 °C Up to 65 weight %

MEA KEMEA Up to 120 °C Up to 50 weight %

To use an amines data package:


2 In the Import dialog box, click the Look In Favorites button.

3 From the list of favorite folders, select Data Packages.

4 Select the desired data package and click Open.

5 In the Parameter Values dialog box, enter the component IDsyou are using for the amine, CO2 and H2S by first selecting theParameter then clicking the Edit Value button.

Note: Make sure that you use the true component approach on theProperties Specifications Global sheet. This is required for all theamines data packages that use kinetic reactions.

Using ElectrolyteAmines DataPackages

Using an Amines DataPackage


Use this data package to model flue-gas purification process. Thedata package uses the Electrolyte NRTL model.

The apparent components are:

H2O, N2, O2, CO2, CO, SO2, SO3, NO, NO2, HCL, HF, HNO3,HNO2, H2SO4, H2SEO3, HGCL2, HG2CL2, HG, C, SE, SEO2,HG(OH)2, CASO4*2W, CAF2, CAO, CA(OH)2

The Henry-components are:

CO CO2 SO2 HCL O2 N2 NO HG

Valid temperature range from: 273.15 to 373.15 K

Use this data package to model Formaldehyde-Methanol-Watersystem. This system is highly non-ideal because the threecomponents form multiple complexes.

The vapor phase is modeled using the Hayden-O’Connell model.This model properly accounts for the strong association in thevapor phase.

The liquid phase is modeled using the UNIFAC model with specialgroup-group interaction parameters determined from regression ofexperimental data. The complexes such as methylene glycol andhemiformal are formed using the Chemistry reactions.

Valid temperature range: 0 to 100 °C

Mole fraction of Formaldehyde: 0 - 0.6

Pressure: 0 - 3 bar

Use this data package to model natural gas dehydration processesusing glycols (Ethylene glycol (EG): C2H6O2, Di-ethylene glycol(DEG): C4H10O3, or Tri-ethylene glycol (TEG): C6H14O4)

The data package uses the Schwartzentruber-Renon equation-of-state (SR-POLAR) model.

The components included in this package are:

EG, DEG, TEG, WATER, METHANOL, CO2, N2, H2S,METHANE, ETHANE, PROPANE, N-BUTANE, N-PENTANE,N-HEXANE, N-HEPTANE, N-OCTANE, N-NONANE, N-DECANE, BENZENE, TOLUENE, O-XYLENE, ISO-BUTANE,ISO-PENTANE, ETHYLENE, PROPYLENE

The experimental data used to develop the data package cover verywide range of temperatures and pressures.

Flue Gas TreatmentData Package

Formaldehyde-Methanol-Water DataPackage

Glycol DehydrationData Package


There are four data packages for calculating mineral solubilities inwater using the Pitzer electrolyte model:

1 PITZ_1: for prediction of mineral solubilities in water at 25 °C.The system is Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O.

2 PITZ_2: for prediction of mineral solubilities in water forsystems:

Na-K-Ca-Ba-Cl-H2O and Na-Ca-Cl-SO4-H2O.

The apparent components are:H2O, NACL, KCL, CACL2, ACL2*4H2O, CACL2*6H2O,BACL2, ACL2*2H2O

Valid temperature range: up to 200 °C

Valid pressure: equilibrium to 1 atmosphere

3 PITZ_3: for Na-K-Ca-Cl-SO4-NO3-H2O systemThe apparent components are:

H2O, NA2SO4, NACL, NA2SO4*10H2O, NA2CA(SO4)2,NA4CA(SO4)3*2H2O, NANO3, K2SO4, KCL,K2CA(SO4)2*H2O, KNO3, CACL2, CASO4, CACL2,CACL2*6H2O, CASO4*2H2O, 2(CASO4)**H2O,CACL2*4H2O,CA(NO3)2, CA(NO3)2*4H2O

Valid temperature range: 0 - 250 °C

4 PITZ_4 for H2O- NaCl- Na2SO4- KCl- K2SO4- CaCl2-CaSO4- MgCl2- MgSO4- CaCl2*6H2O- MgCl2*6H2O-MgCl2*8H2O- MgCl2*12H2O- KMgCl3*6H2O-Mg2CaCl6*12H2O- Na2SO4*10H2O- MgSO4*6H2O-MgSO4*7H2O- K2Mg(SO4)2*6H2O

Valid temperature range : -60 to 25 °C

Use this data package to model methyl-amines process. Thissystem is highly non-ideal. The components included are:ammonia, water, methanol, methyl-amine, dimethylamine, andtrimethyl-amine.

The property model used for representing VLE data is the SR-POLAR equation of state. High pressure VLE data for NH3-H2Oand Methanol-Water were used in the regression. This model isparticularly good for high pressure column. The results may beimproved by adding additional binary parameters for the EOSbased on new VLE data.

Pure component parameters were evaluated using liquid density,heat capacity and vapor pressure data.

Pitzer Data Packages

Methyl-amine DataPackage


The following tables show electrolyte data packages that areavailable in the ELECINS sub-directory.

This table shows electrolyte data packages, available in theELECINS sub-directory, that use the ELECNRTL propertymethod:

Filename Electrolyte System

h2ohc.bkp H2O - HCL (as Henry-comps)

ehno3.bkp H2O - HNO3

enaoh.bkp H2O - NAOH

eso4br.bkp H2O - H2SO4 - HBR

ehbr.bkp H2O - HBR

ehi.bkp H2O - HI

eh2so4.bkp H2O - H2SO4

ehclmg.bkp H2O - HCL - MGCL2

enaohs.bkp H2O - NAOH - SO2

eso4cl.bkp H2O - H2SO4 - HCL

ecauts.bkp H2O - NAOH - NACL - NA2SO4 -NA2SO4.10H2O -NA2SO4.NAOH - NA2SO4.NAOH.NACL

ekoh.bkp H2O - KOH

ecaust.bkp H2O - NAOH - NACL - NA2SO4

ehcl.bkp H2O - HCL (as solvent)

ehclle.bkp H2O - HCL (as solvent, recommend for LLE)

edea.bkp H2O - DEA - H2S - CO2

ehotde.bkp H2O - DEA - K2CO3 - H2S - CO2

emea.bkp H2O - MEA - H2S - CO2

ecl2.bkp H2O - CL2 - HCL

enh3co.bkp H2O - NH3 - CO2

enh3so.bkp H2O - NH3 - SO2

esouro.bkp H2O - NH3 - H2S - CO2 - NAOH

edga.bkp H2O - DGA - H2S - CO2

enh3h2.bkp H2O - NH3 - H2S

eamp.bkp H2O - AMP - H2S - CO2

ehotca.bkp H2O - K2CO3 - CO2

enh3hc.bkp H2O - NH3 - HCN

ebrine.bkp H2O - CO2 - H2S - NACL

ebrinx.bkp H2O - CO2 - H2S - NACL (extended Temperaturerange)

eclscr.bkp H2O - CL2 - CO2 - HCL - NAOH - NACL - NA2CO3

ekohx.bkp H2O - KOH (high concentration)

ehf.bkp H2O - HF

Using OtherElectrolyte DataPackages

Data Packages Using theELECNRTL PropertyMethod



ehotcb.bkp H2O - K2CO3 - CO2 - KHCO3

emdea.bkp H2O - MDEA - CO2 - H2S

enh3po.bkp H2O - NH3 - H3PO4 - H2S

esour.bkp H2O - NH3 - H2S - CO2

This table shows electrolyte data packages, available in theELECINS sub-directory, that use the SYSOP15M propertymethod:


brine.bkp H2O - CO2 - H2S - NACL

caust.bkp H2O - NAOH - NACL - NA2SO4

causts.bkp H2O - NAOH - NACL - NA2SO4 -NA2SO4.10H2O -NA2SO4.NAOH - NA2SO4.NAOH.NACL

dea.bkp H2O - DEA - H2S - CO2

dga.bkp H2O - DGA - H2S - CO2

h2ohbr.bkp H2O - HBR

h2ohcl.bkp H2O - HCL

h2ohf.bkp H2O - HF

h2ohi.bkp H2O - HI

hotca.bkp H2O - K2CO3 - CO2

hotcb.bkp H2O - K2CO3 - CO2 - KHCO3

hotdea.bkp H2O - DEA - K2CO3 - H2S - CO2

mcl2.bkp H2O - CL2

mdea.bkp H2O - MDEA - H2S - CO2

mea.bkp H2O - MEA - H2S - CO2

mh2so4.bkp H2O - H2SO4

mhbr.bkp H2O - HBR

mhcl.bkp H2O - HCL

mhcl1.bkp H2O - HCL

mhclmg.bkp H2O - HCL - MGCL2

mhf.bkp H2O - HF

mhf2.bkp H2O - HF (to 100% HF)

mhno3.bkp H2O - HNO3

mnaoh.bkp H2O - NAOH

mnaoh1.bkp H2O - NAOH

mso4br.bkp H2O - H2SO4 - HBR

mso4cl.bkp H2O - H2SO4 - HCL

naohso.bkp H2O - NAOH - SO2

nh3co2.bkp H2O - NH3 - CO2

nh3h2s.bkp H2O - NH3 - H2S

Data Packages Using theSYSOP15M PropertyMethod



nh3hcn.bkp H2O - HCN

nh3po4.bkp H2O - NH3 - H2S - H3PO4

nh3so2.bkp H2O - NH3 - SO2

sour.bkp H2O - NH3 - H2S - CO2

souroh.bkp H2O - NH3 - H2S - CO2 - NAOH

This table shows electrolyte data packages, available in theELECINS sub-directory, that use the SYSOP16 property method:


pnh3co.bkp H2O - NH3 - CO2

pnh3h2.bkp H2O - NH3

pnh3so.bkp H2O - NH3 - SO2

psour.bkp H2O - NH3 - H2S - CO2

Data Packages Using theSYSOP16 PropertyMethod

Aspen Properties 11.1 User Guide Making Property Calculations • 8-1

C H A P T E R 8

Making Property Calculations

OverviewFor help on making your property calculations, see one of thefollowing topics:

• Making the calculation

• Reinitializing calculation

• Viewing the status of the calculation

• Checking calculation history

• Making calculation on the Aspen Properties server

• Specifying calculation settings and user databanks

When your problem specifications are complete, you are ready tomake the calculation. The status of your specifications is shown atall times in the status bar of the main window and the DataBrowser. You can make the calculation if the status is any of these:

• Input Complete

• Input Changed

Making the CalculationYou can start the calculation by using:

• The Start buttons on the Calculation toolbar

• The Start option on the Calculate menu

You can view the progress of the calculation using the ControlPanel.

8-2 • Making Property Calculations Aspen Properties 11.1 User Guide

The Control Panel consists of:

• A message window showing the progress of the calculation bydisplaying the most recent messages

• A toolbar which you can use to control the calculation

You can control the calculation by using the commands on theCalculate menu, the Calculation toolbar, or the Control Panel:

To Do this

Start calculationClick the Start button on the toolbar.

Check calculationresults

Click the Check Results button on thetoolbar.

Purge calculationresults

Click the Reinitialize button on the toolbar.

When you change your calculation specifications, by default,Aspen Properties uses any previously generated results as astarting point for the new calculations. You can override thisdefault by reinitializing before making the new calculation.

To reinitialize before making a calculation:

1 From the Calculate menu, click Reinitialize.

2 Click OK in the Reinitialize dialog box.

You can view the progress of the calculation in:

• The Status Bar

• Control Panel Status Messages

The main window status bar shows the progress of the calculationor the current status of the problem specifications. Status messagesappear on the right side of the status bar.

Controlling theCalculation

ReinitializingCalculation

Viewing the Status ofthe Calculation

Viewing CalculationStatus Using the StatusBar


This table shows the meaning of the status messages:

Status message Meaning

Required Input NotComplete

Input specifications are incomplete. Click Next onthe toolbar to find out how to complete the inputspecifications, and to go to sheets that areincomplete.

Required InputComplete

The required input specifications are complete. Youcan start the calculation or enter optionalspecifications.

Results Available The calculation has completed normally, and resultsare present.

Results WithWarnings

Results are present. Warning messages weregenerated during the calculations. See the ControlPanel for messages.

Results With Errors Results are present. Error messages were generatedduring the calculations. See the Control Panel formessages.

Input Changed Results are present, but you have changed the inputsince the results were generated. The results may beinconsistent with the current input.

The Control Panel message area contains progress, diagnostic,warning, and error messages generated during the calculation.

This table shows the message and the information that follows it:

Control Panel Message Information Displayed Following theMessage

Processing inputspecifications

Errors and warning associated with inputspecifications.

Table Generation begins Identification of the errors during Tablegeneration.

Data Regression begins Errors during the regression.

Use the Results Summary sheet to check the status of calculations.To do this:

1 On the Calculation toolbar, click the Check Results button .

2 Click the Results Summary sheet.The Results Summary sheet appears. This sheet indicateswhether the calculations were completed normally and showserror or warning messages resulting from the calculations.

To see error and warning messages for a specific object, click

(the Status button) on the Data Browser toolbar when theforms for that object are displayed.

For more information on checking the completion status, seeChecking the Completion Status.

Viewing CalculationStatus Using the ControlPanel Status Messages

Checking the Statusof Calculation


Aspen Properties keeps a detailed history of your calculation in afile that you can view with your text editor. Input specifications,warning and error messages, and calculation diagnostics areavailable in the file.

This table shows your options:

To Do this

View the history of the currentcalculation

From the View menu, click History.

Save history to a file Use the save command for your texteditor.

Aspen Properties displays all results in the history file in SI units.

You can control the amount of information written to the historyfile. Use the Setup Specifications Diagnostics sheet.

Making the Calculation on the AspenProperties ServerIf your network configuration and your Aspen Properties licensepermits, you can run the Aspen Properties user interface on onecomputer and run the calculation engine on a different computer(the remote Aspen Properties host).

You may be required to connect to a remote Aspen Properties hostwhen you start Aspen Properties.

To change the Aspen Properties host computer after you havestarted Aspen Properties:

1 From the Calculate menu, click Connect to Engine.

2 In the Connect to Engine dialog box, enter the Server Type.If you choose your Local PC Host as the Aspen Properties hostcomputer, you do not need to enter any more information intothe dialog box.

3 For the Windows NT server Aspen Properties host computers,enter the following information in the dialog box:

In this field Enter this information

Node Name Node name of the host computer where the AspenProperties calculation engine was installed

User Name Your Logon name on the host computer

Password Password for your account on the host computer

Working Directory Working directory on the host computer for AspenProperties

Checking theCalculation History


Aspen Properties creates files for the calculation in the workingdirectory.

The default working directory is your home directory on the hostcomputer.

4 Click OK.If the network connection cannot be established, please seeyour on-site Aspen Properties system administrator for moreinformation on network protocols and Aspen Properties hostcomputers.

Specifying Calculation Settings andUser DatabanksYou can change some calculation settings and specify the name ofuser databanks to be used.

To display the Calculation Settings dialog box:

1 From the Calculate menu, click Settings.

2 On the Engine Files Tab, you can specify filenames for:

Item Information

User physical propertydatabanks

The property databanks are calledUSRPP1A, USRPP1B USRPP2A,USRPP2B and USRPP2C.

User Libraries Libraries containing user inserts

Link Options The Dynamic Linking Options File(DLOPT) contains directives for dynamiclinking.

Run Definition The User defaults file is used to overridesystem default files and specify defaultcommand options.

3 On the Options tab, click any of the following options:

• Allow run only when input is complete

• Edit keyword input data before starting calculations

• Copy data regression and property constant estimationresults onto property parameter forms

Turning off the Allow Run only when input is complete optionallows you to start the calculation even if the status in the mainwindow toolbar is not Required Input Complete. This allows youto obtain partial results.

This option is designed primarily for advanced users who arefamiliar with Aspen Properties keyword input language. The Editinput before beginning calculation option displays the generated

Allow Run Only WhenInput is Complete

Edit Keyword InputData Before StartingCalculation


Aspen Properties input language in your text editor before startingthe calculation. This gives you a chance to make smallmodifications or additions to the file, or to diagnose problems.These modifications will not be reflected on the input forms.

When the option is on, parameters regressed using Data Regressionor estimated by Property Constant Estimation, are automaticallyused and displayed on the Parameters forms. The parameters willbe used in all subsequent calculations. When the option is off, theparameters are available on the List, but are not displayed on theparameters forms. The parameters will not be used in subsequentcalculations.

Copy DataRegression andProperty ConstantEstimation Resultsonto PropertyParameter Forms

Aspen Properties 11.1 User Guide Examining Results and Generating Reports • 9-1

C H A P T E R 9

Examining Results andGenerating Reports

OverviewFor help on examining results and generating reports, see one ofthe following topics:

• View calculation results interactively

• Checking the completion status

• Generate an Aspen Properties report file

Viewing Calculation ResultsInteractivelyYou can view results whenever the status message in the bottomwindow status bar is one of the following:

Message Means

Results Available The calculation has completed normally, andresults are present.

Results Availablewith Warnings

Results for the calculations are present. Warningmessages were generated during the calculations.View the Control Panel or History for messages.

Results Availablewith Errors

Results for the calculations are present. Errormessages were generated during the calculations.View the Control Panel or History for messages.

Input Changed Results for the calculations are present, but youhave changed the input since the results weregenerated. The results may be inconsistent withthe current input.

9-2 • Examining Results and Generating Reports Aspen Properties 11.1 User Guide

Use the results status indicators, which appear in the Data Browserto guide you to forms and objects. For a complete list of the statusindicators, see Status Indicators.

Checking the Completion StatusUse the Results Summary sheet to examine the completion statusof calculations. This form indicates whether the calculations werecompleted normally.

To display the Results Summary sheet, do one of the following:

From the Select

Calculation Runtoolbar or theControl Panel

Data Browser Results Summary in the left pane of the Data Browser

Run menu Check Results

If errors or warnings exist:

1 When on a particular form, click (the Status button) on thetoolbar of the Data Browser window to see specific messages.

2 Check the Control Panel and History file for information,diagnostic, warning, and error messages generated duringcalculations.

The Control Panel displays error, warning and diagnostic messagesfrom the calculations.

The number of messages can be controlled globally using theSetup Specifications Diagnostics sheet

Checking CompletionStatus in the ControlPanel

Aspen Properties 11.1 User Guide Examining Results and Generating Reports • 9-3

The messages on the control panel are similar to those printed inthe history file (*.his). The diagnostic level of the history file andthe control panel can be adjusted independently.

If a high level of diagnostics is needed, the diagnostics should beprinted to the history file and not to the control panel. In this way,you will not slow down performance by writing a lot ofinformation to the screen.

To view the Control Panel, do one of the following:

From the Select

View menu Control Panel

Calculation Runtoolbar Show/hide control panel window button

The Calculation Messages file (*.cpm) is a text file that includesall of the messages printed on the control panel. CalculationMessages files must be exported from the calculation to be saved.

The History file displays error, warning and diagnostic messagesfrom the run.

The number of messages can be controlled globally using theSetup Specifications Diagnostics sheet

To check the History file:

• From the View menu, click History.

A history file cannot be directly saved or exported from the AspenProperties User Interface. However, the file is saved automaticallywhen a run is saved as an Aspen Properties document (*.aprapw).You can also save the viewed history file using the text editorFile/Save command.

The history file is similar to the Calculation Messages file (*.cpm).The diagnostic level of the history file and the control panel can beadjusted independently. If a high level of diagnostics is needed,they should be printed to the history file and not to the controlpanel so as to not inhibit performance by writing a lot ofinformation to the screen.

Generating a ReportYou can generate a report file documenting the complete inputspecifications and calculation results. Use the Report Optionsforms to control report contents. See Report Options for moreinformation about report options.

Before generating a report, the calculation results must beavailable. You need to start the calculations if:

Viewing the ControlPanel

Checking CompletionStatus in the HistoryFile

9-4 • Examining Results and Generating Reports Aspen Properties 11.1 User Guide

• You have not yet made the calculations.

• You changed input specifications since the last calculations.

• You changed settings on the Report Options forms since thelast calculations.

• You opened a run saved in backup format(*.aprbkp), and havenot made the calculations in the current session.

To start the Calculations:

• On the Calculation Run toolbar, click (the Run button).– or –

• From the Run menu, click Run.

To generate a report:

• From the View menu, click Report.

To save the entire report file from the calculations:

1 From the File menu, click Export.

2 In the Save As Type box, select Report files.

3 Enter a filename. The file can be in any directory on the localcomputer.

4 Select Save to create the report file.

For more information on managing files, see Chapter 11,Managing Your Files.

Export a Report File

Aspen Properties 11.1 User Guide Working with Plots • 10-1

C H A P T E R 10

Working with Plots

OverviewFor help on generating, customizing, and printing plots from anyinput or results sheet that has tabular data, see one of the followingtopics:

• Generating plots

• Working with plots

• Printing plots

About PlotsAspen Properties plots are a useful way of viewing the data andresults from a calculation, such as property analysis and dataregression.

There are three steps involved in generating a plot:

1 Displaying the sheet containing the data you want to plot. Thesheet may contain either input or results data.

2 Generating the plot either by:

• Using the Plot Wizard–or–

• Selecting the dependent, independent, and parametricvariables

3 Customizing the plot appearance.

10-2 • Working with Plots Aspen Properties 11.1 User Guide

Step 1: Displaying the DataTo display data:

1 From the Data menu, click Data Browser.

2 In the left hand pane, click the form containing the data thatyou want to plot.

3 On the form, click the sheet to display the data.This sheet can be either an input or a results sheet though it ismuch more common to plot results.

4 To plot results, make sure that the calculation run has resultsavailable.

If results are available, the status message in the main windowwill be Results Available, Results Available with Warnings,Results Available with Errors, or Input Changed. For moreinformation on status messages when results are present, seeViewing Results.

If results are not available, run the calculation.

Step 2: Generating a PlotYou can generate the plot in either of these ways:

• Using the Plot Wizard

• Selecting the dependent and independent variables

Use the Plot Wizard to generate a plot quickly by selecting from alist of predefined plots. The Plot Wizard is available for mostobjects which have tables of results.

After you have displayed the data:

1 From the Plot menu, click Plot Wizard. The Plot Wizard Step 1appears.

Note: The Plot menu is only visible when you have the DataBrowser in the current window.

Using the Plot Wizard


2 Click Next.

3 Select the type of plot from the list of available plots, then clickNext.

4 Select the options for the plot type you have selected.


The options that are available depend on the plot type selected.

5 Click Next.

6 Select the general options for the plot type you have selected.The Plot Wizard guides you through the options. Theseinclude:

• Changing the Plot type

• Modifying the Plot and Axis titles

• Choosing whether you want the plot updated when newresults are available

• Selecting if you want to display the plot legend

• Adding a time stampFor further details on these, see Step 3: Customizing theAppearance of a Plot .


7 To end the Plot Wizard and generate the plot, click Finish.

The Plot Wizard is usually the quickest way to generate a plot.However, if the plot you are interested in is not available in thePlot Wizard, you can generate the plot by selecting theindependent, dependent, and parametric variables.

To select variables:

1 Click the title of the column of data you want to plot on the X-Axis.

2 From the Plot menu, click X-Axis Variable.

3 Select all the dependent variables:

• Hold down Ctrl and click the title of each column of datayou want to plot on the Y-Axis.

• From the Plot menu, click Y-Axis Variable.

4 If you want to plot a parametric variable:Click the title of the column of data you want to plot as theparametric variable.

5 From the Plot menu, click Parametric Variable.

The Plot Wizard is usually the quickest way to generate a plot.However, if the plot you are interested in is not available in thePlot Wizard, you can generate the plot by selecting theindependent, dependent, and parametric variables.

Generating a Plot bySelecting Variables

Types of Variable ForPlots


This table shows the types of variables available for a plot:

This variable Is You can

Y-Axis variableThe dependentvariable

Select as many Y-Axis dependentvariables as you like for a plot. Youmust select at least one Y-Axisdependent variable.

X-Axis variableTheindependentvariable

Select only one X-axis independentvariable or accept the defaultindependent variable (usually the firstcolumn of data)

Parametricvariable

The thirdvariable

Use this variable to plot a dependentvariable against an independent variablefor several values. For example, youmight use a sensitivity block to generatea plot of reaction conversion (thedependent variable to be plotted on theY-axis) versus residence time (theindependent variable to be plotted onthe X-axis) for three temperatures (theparametric variable).

Step 3: Customizing the Appearanceof a PlotYou can customize the appearance of your plot by:

• Adding and modifying annotation text

• Changing the plot properties

You can:

Do This And

Add text to annotate aplot

The text can be attached or unattached.

Attach text to a point ona plot line

The text moves with the point as you zoom inand out and scroll through the plot workspace.

Place unattached textanywhere within theplot workspace

The text stays in the same place within thewindow as you zoom in and out and scrollthrough the workspace.

To add text to a plot:

1 Display the plot on which you want to add text.

2 Click the right mouse button on a plot and from the popupmenu that appears, point to Modify, then click Add Text.

Adding and ModifyingAnnotation Text

Adding Text


3 Use the Plot Text Setting dialog box to add or change the text.

Use this textsheet

To

Text Enter the annotation text and specify color andorientation

Attribute Attach the text to data point. You can connect it withoutan arrow or with a small, medium or large arrow. Thedefault is to attach it with a medium arrow.

Leave the text unattached. You can either left, center, orright justify it. The default is to left justify the text.

Font Select the font, style and size for the text

4 Click OK.

5 Click the location on the plot where you would like to have thetext placed.

6 If the text is attached to a data point, Aspen Propertiesautomatically draws a line to the nearest curve. If this locationis not desired, the point of attachment can be selected anddragged to any point on any curve in the plot.

To modify text on a plot:

1 Select the text that you want to modify. It will be highlightedonce it is selected.

2 Click the right mouse button and click Edit.

3 Use the Plot Text Settings dialog box to change the text.

4 Click OK.You can also change the default text font on a plot. Forinformation on changing plot defaults, see Changing PlotDefaults.

Most of the elements of a plot can be modified using the PlotControl Properties dialog box. To access this dialog box:

• Double-click the plot.– or –

• Click the right mouse button over the plot and from the menuthat appears, click Properties.

For help on changing plot properties, see one of the followingtopics:

• Changing plot attributes

• Displaying the plot legend

• Modifying the plot legend

• Changing the Axis Map

• Changing plot titles

Modifying Text

Changing PlotProperties


• Changing plot axis labels

• Changing plot axes

• Changing the grid display

• Adding a time stamp

You can change the appearance of data lines on a plot. The color,line, type and marker type can be modified for each variable.

To change the attributes of the data lines on the plot:

1 Display the plot.

2 Click the right mouse button on the plot and from the menuthat appears, click Properties.

3 Click the Attribute tab.

4 Select the variable.

5 Select the Color, Marker, and Line type for that variable.

To show a legend on a plot:

1 Display the plot.

2 Click the right mouse button on the plot and from the popupmenu, point to Modify, then click Show Legend.

You can modify the legend text and font:

1 Display the plot.

2 Double-click the legend.

3 On the Plot Legend dialog box, click the line of the legend thatyou want to change and it appears in the Legend Text box.

4 In the Legend Text box, change the legend.

5 Click Replace.

Changing Plot Attributes

Displaying the PlotLegend

Modifying the PlotLegend


6 Repeat steps 3-4 for every line of the legend that you want tochange.

7 On the Font tab, you can modify the font for the entire legend.The legend can be hidden and then revealed, and all changes tothe legend will be preserved.

You can also change whether a legend appears by default onyour plots. For information on changing plot defaults, seeChanging Plot Defaults.

If a plot has more than one dependent variable, by default AspenProperties displays the plot with a separate Y axis scale for eachdependent variable. You can map all variables to a single axis, oryou can map groups of variables to designated axes.

For example, if you plot column mole fraction profiles for fivecomponents, you can plot all components against a single Y axisscale. If you plot temperature, liquid rate and vapor rate on thesame plot, you can plot temperature on one axis and both flowrates on another.

To specify axis mapping:

1 Display the plot.

2 Click the right mouse button on the plot and from the popupmenu, click Properties.

3 Click the AxisMap tab.

4 Select a dependent variable.

5 This table shows what you can do:

Use To

The Up andDown arrows

Change the axis number the variable is mapped to. Ifyou reduce an axis number to zero, the plot of thedependent variable is not displayed.

The All in Onebutton

Map all dependent variable to a single axis.

The One forEach button

Map each dependent variable to a separate axis.

6 Click OK.

Changing the Axis Map


You can change the text on the plot titles at any time bycustomizing the font, style, and size for the text.

To change the plot title for a specific plot:

1 Display the plot that you want to change.

2 Double-click the title that you want to change.

3 On the Text tab, enter the text for the title.

4 On the Font tab, select the font, style, and size for the text.You can also change the default text font for plot titles. Forinformation on changing plot defaults, see Changing PlotDefaults.

The text on the plot axis labels can be modified at any time. Thefont, style, and size for the text can also be customized for eachlabel.

To change the plot axis labels for a specific plot:

1 Display the plot.

2 Double-click the axis label that you want to change.

3 On the Text tab, enter the text for the axis label.

4 On the Font tab, select the font, style, and size for the text.

5 Repeat steps 2–4 for any other axes that you wish to modify.You can also change the default font for all plot axis labels. Forinformation on changing plot defaults, see Changing PlotDefaults.

The scale options for the X and Y axes can be changed in orderthat a specific area of the plot can be viewed. If a plot has morethan one Y axis scale, the scale for each one can be changedseparately.

Changing Plot Titles

Changing Plot AxisLabels

Changing Plot Axes


To change scale options for the X or Y axis:

1 Display the plot.

2 Double-click the Axis values that you want to change.

3 Select whether you want a linear, log or inverse scale.

4 Change the Grid interval.– or –

To return to the automatic grid interval determined by AspenProperties, turn off the Lock grid option.

5 Use the Axis Range settings to plot only a subset of the data, orto specify endpoints for the axis scale. To return to theautomatic range determined by Aspen Properties, delete theentries from the Range text boxes.

6 The Value Range boxes (displayed below the Axis Rangeboxes) show the range of data.

7 If you want to invert the axis to display the variable valuesdecreasing from the origin, check the Variable Descends box.

8 On the Font tab, select the font, style and size for the text.

To change the grid and line display options for a specific plot:

1 Display the plot.

2 Double-click the plot background.

3 Click the Grid tab.

4 Change the options desired.This table shows the display settings that you can change:

Choose thisPlot Option

To

Grid Define the type of grid for the plot. Choose from:

Mesh (Horizontal and vertical grid)

Horizontal

Vertical

No grid

Line Select the line style for the data curves. Choose from:

Lines & markers

Lines

Markers

Flip coordinate Flip the x and y axes

Square plot Set the range of the x and y axes to be the same

Diagonal line Draw a diagonal line where x=y on the plot

Zero line Draw a horizontal line at the zero point of the x axis

Marker size Modify the size of the markers displayed in the plot

Changing the GridDisplay for a Plot


You can also change the default display options for plots. Forinformation on changing plot defaults, see Changing PlotDefaults.

A time stamp can be added to a plot to mark the date and time thatthe plot was created. The time stamp can include any combinationof:

• Date

• Time

• Version

• RunID

• Username

To add a time stamp to a plot:

1 Display the plot.

2 From the Edit menu, click Insert Time Stamp.

The time stamp is simply text. To modify the time stamp, use thesame instructions for modifying text.

You can also change the default time stamp for plots. Forinformation on changing plot defaults, see Changing Plot Defaults.

Working with PlotsFor help on working with plots, see one of the following topics:

• Updating plots when results change

• Adding data to plots

• Comparing runs using plots

• Deleting data points and curves

• Displaying a different range of data

• Changing plot defaults

• Printing plot files

If you leave a Plot window open when you rerun a calculation, bydefault Aspen Properties does not redraw the plot using data fromthe new run.

To have a plot updated when results change:

1 Display the plot that you want to modify.

2 From the Edit menu, click Live Plot.

This option can also be selected in the Plot Wizard.

Adding a Time Stamp

Updating Plots WhenResults Change


You can add additional curves to existing plots.

To add data:

1 Display the sheet that contains the data you want to add to anexisting plot.

2 Select the dependent and independent variables.The selected data needs to have the same x-axis variable as theexisting plot. For example, if the existing plot is temperaturevs. stage number, the data selected needs to be something vs.stage number.

3 From the Plot menu, click Add New Curve.

4 In the Plot Window List dialog box, click the Plot where youwant to add the new data.

5 Click OK.The new curve is added to the plot.

The new curve will be added to the plot.

From an existing plot, you can delete:

• Selected data points

• An entire curve

After you delete data points from a plot, Aspen Properties redrawsthe curve automatically.

Note: You cannot recover deleted data points. You mustregenerate the plot if you want to see them again.

To delete selected data points from a plot:

1 Display the plot.

2 Hold down the left mouse button and drag the cursor to form arectangular outline around the data points that you want todelete.

3 Click the right mouse button.

4 From the menu that appears, click Delete Points.

Note: You cannot recover deleted data points.

To delete an entire curve:

1 Display the plot.

2 Click the right mouse button.

3 From the popup menu, point to Modify, then click HideVariable.

Adding Data to Plots

Deleting Data Pointsand Curves fromPlots

Deleting Selected DataPoints

Deleting an Entire Curve


4 Select a variable and use the Hide and Show arrow buttons tomove the desired variables from the Shown Variables list to theHidden Variables list.

Hidden curves can later be revealed using these same steps.

Use the zoom commands to display a different range of data on aplot:

This zoom option Zooms

Zoom Auto In by an automatic amount

Zoom Out Out by an automatic amount

Zoom Full To the full plot

For example, to zoom in on a specific range of data:

1 Display the plot.

2 Select the region of interest on the plot. To do this, hold downthe left mouse button and drag the cursor to form a rectangleoutline.

3 Click the right mouse button in this region and from the menuthat appears, click Zoom In to display the region you selected.

4 To display the entire plot again, click the right mouse button inthe plot and from the popup menu, click Zoom Full.

To change the defaults used to generate a plot:

1 From the Tools menu, click Options.

2 From the Plots tab, click the defaults that you want to change.

3 Click the Title, Axis label, Axis scale, or Annotation buttons tomodify the default font for the different types of text on a plot.

4 Use the lists to select the Grid Style and the Line Style used fornew plots.

5 Use the Marker Size box to specify the size of data markers inplots.

6 Check the Show legend and/or Show Time Stamp boxes todisplay these elements by default on a new plot. Thecomponents of the time stamp can also be selected in thismanner.

Displaying a DifferentRange of Data on aPlot

Changing PlotDefaults


You can print a selected plot. To do this:

1 Display the plot that you want to print.

2 From the File menu, click Print.

Printing a Plot

Aspen Properties 11.1 User Guide Managing Your Files • 11-1

C H A P T E R 11

Managing Your Files

OverviewFor help on managing files, see one of the following topics:

• File formats in Aspen Properties

• Saving Aspen Properties document files

• Exporting Aspen Properties files

• Importing Aspen Properties files

• Saving an Aspen Properties run

• Managing files in a client-server environment

11-2 • Managing Your Files Aspen Properties 11.1 User Guide

File Formats in Aspen PropertiesThese are the major types of files used in Aspen Properties:

File Type Extension Format Description

Aspen Plus backup *.bkp ASCII Archive file of Aspen Plus containing calculation inputand results

Backup *.aprbkp ASCII Archive file of Aspen Properties containing calculationinput and results

Cape-open *.cota ASCII Cape-open compliant property package containingcalculation input

Document *.aprop Binary Quick restart file containing calculation input and results

History *.his Text Detailed calculation history and diagnostic messages

Input *.aprinp Text Calculation input

Problem Definition *.aprpdf Binary Binary file containing the problem definition, components,property methods and all required data used in thecalculations

Report *.rep Text Detailed calculation report

Run Messages *.cpm Text Calculation history shown in the Control Panel

Summary *.sum ASCII Calculation results

Template *.aprt ASCII Template containing default inputs

In this context, a text file is one that you can read with a standardeditor such as Notepad®.

A binary file cannot be read by the user.

An ASCII file can be opened in an editor, but is formatted to beread by a program, not a person. ASCII files are portable acrossdifferent hardware platforms.

Aspen Plus backup files are archive ASCII files containing inputspecifications and calculation results of Aspen Plus. AspenProperties can import the Aspen Plus backup files so that the sameproperty methods, models, and data used in the simulation can beused in the property calculations and analysis. Aspen Propertiescan also export the Aspen Plus backup files so that the propertypackage you prepare using Aspen Properties can be used in processsimulation.

Aspen Plus BackupFiles (*.bkp)


To export an Aspen Plus backup file:


2 In the Export dialog box, select Aspen Plus Backup File(*.bkp) from the Save as Type list.

3 Select the directory and enter a filename.The file can be in any directory.

4 Click Save.

You can import backup files created by Aspen Plus into yourcurrent Aspen Properties problem. Aspen Properties merges theinformation and specifications contained in the backup file withyour current problem definitions.

To import an Aspen Plus backup file into your current calculation:


2 In the Import dialog box, select the Aspen Plus Backup File(*.bkp) type from the Files of Type list.

3 Enter a filename. The file can be in any directory.

4 Click Open.

5 If the Resolve ID Conflict dialog box appears, there are objectsin the imported backup file that have the same ID as objects inthe current problem. You must resolve the ID conflict asappropriate.

The Upward Compatibility dialog box appears when you open abackup file that was created with Aspen Plus, with the calculationengine, or with a previous version of Aspen Properties.

New features in Aspen Properties may mean your results differfrom those of previous versions. To maintain upward compatibilityand obtain the same results as your previous version of AspenProperties, ignore the new features. To do this:

• In the Upward Compatibility dialog box, select MaintainComplete Upward Compatibility.

To use the new features, in the Upward Compatibility dialog box,select Use the Following New Features, and select the features youwant from:

• New pure component databanks

• New property methods

• New built-in binary parameters

• New ADA/PCS procedures

• Calculated molecular weight obtained from formula

Exporting Aspen PlusBackup File

Importing Aspen PlusBackup File

Maintaining UpwardCompatibility


Note: If you are opening a file created by Version 9 or 10 of AspenPlus or Aspen Properties, you will get only the option of using thenew pure component databank, PURE11.The default options for this dialog box are specified on theUpward Compatibility tab of the Tools | Options dialog box. Onthis tab, you can also tell Aspen Properties not to display theUpward Compatibility dialog box. If you do so, then the defaultsspecified on the Tools | Options | Upward Compatibility tab areautomatically applied when you open a backup file not made bythe current version of the Aspen Properties user interface.

Aspen Properties Backup files are ASCII files which contain acompact version of your Aspen Properties problem. Backup filescontain all input specifications and calculation results. Theyoccupy much less disk space than files saved in Document format,and are thus preferable for long-term storage.

The main advantage of the Backup files over Document files isthat the Backup files are upwardly compatible through differentversions of Aspen Properties and are portable across differenthardware platforms. They can also be e-mailed.

Backup files can be imported into a current Aspen Propertiesproblem. Aspen Properties merges the information andspecifications contained in the backup file with your currentproblem definitions.

To save an Aspen Properties backup file:

1 From the File menu, click Save As.

2 In the Save As dialog box, select Aspen Properties Backup File(*.aprbkp) from the Save as Type list.

3 Select the directory and enter a filename. The file can be in anydirectory.

4 Click Save.

You can export a backup file at any time without saving yourcurrent problem.

To export an Aspen Properties backup file:


2 In the Export dialog box, select Aspen Properties Backup File(*.aprbkp) from the Save as Type list.


4 Click Save.

Backup Files(*.aprbkp)

Saving a Backup File

Exporting a Backup File


You can import backup files into your current problem. AspenProperties merges the information and specifications contained inthe backup file with your current problem definitions.

To import a backup file into your current calculation:


2 In the Import dialog box, select the Aspen Properties BackupFile (*.aprbkp) type from the Files of Type list.

3 Enter a filename. The file can be in any directory.

4 Click Open.

5 If the Resolve ID Conflict dialog box appears, there are objectsin the imported backup file that have the same ID as objects inthe current problem. You must resolve the ID conflict asappropriate.

Aspen Properties can import and export the Cape-Open compliantproperty packages. The exported property package can be used byany applications that are Cape-Open compliant to calculatephysical properties and phase equilibria. For example, it can beused by an in-house distillation program or by another processsimulator. It is used by the Aspen Properties Excel Calculator andthe Aspen Web Properties. The exported Aspen Propertiesproperty packages are not intended for use by Aspen PropertiesUser Interface or Aspen Plus.

Aspen Properties can import Cape-Open compliant propertypackages prepared by other vendors. The imported propertypackages will be used in physical property calculations.

To export a Cape-Open property package file:

1 Click on the Export Cape-Open property package button on theToolbar. The CO Aspen Property Package Manager dialog boxappears.

2 Click on the save button.

3 Enter name of the property package.

The Property Package is stored in the \Engine\Cape-Open PropertyPackage\ directory where Aspen Properties calculation engine wasinstalled.

Aspen Properties document files contain all input specificationsand calculation results. If you save a problem as a Document filebefore you exit from Aspen Properties, the next time you open theDocument file, Aspen Properties will be in exactly the same stateas when you saved it.

Document files can be opened and saved in the Aspen PropertiesUser Interface.

Importing a Backup File

Cape-Open PropertyPackage File (*.cota)

Exporting Cape-OpenProperty Package File

Document Files(*.aprop)


Disadvantages

Document files (.aprop) are not compatible across differentversions of Aspen Properties.

Advantages

For very large problems, Document files are much quicker to loadinto and save from the Aspen Properties User Interface.

To save an Aspen Properties document:

1 On the File menu, click Save As.

2 From the Save as Type list, select Aspen Properties Documents(*.aprop).


4 Click Save.

When you exit Aspen Properties or open a new problem, a dialogbox asks if you want to save the current run. Select Yes to save therun in Aspen Properties Document format.

The History file is a text file that includes an echo of the inputsummary and the error, warning, and diagnostic messages from thecalculation. The number of messages and the detail can becontrolled globally on the Setup Specifications Diagnostics sheet.

To view the history file, use the View menu, then select History.Aspen Properties uses the file editor of your choice to view thehistory file.

A history file cannot be exported directly from the AspenProperties User Interface. However, you can save the history fileby using the View menu to view the file, then use the File menu ofthe text editor to save the file. A history file is saved automaticallywhen you save a run as a Document file.

The history file is similar to the Run Messages file. The diagnosticlevels for the history file and the control panel can be adjustedindependently. If you need a high level of diagnostics, print themto the history file, not to the control panel. This prevents anyperformance degradation that might result from lengthydiagnostics on the screen.

Aspen Properties input files are compact summaries of thespecifications for a property calculation.

An input file can:

• Be used as the input file for a stand-alone Aspen Propertiesengine run

Saving an AspenProperties Document

History Files (*.his)

Input Files (*.aprinp)


• Provide a compact summary of the input specifications for acalculation (for example, to be included in a project report)

• Provide the documentation of record for a calculation study(for example, as part of the archives for a design project)

• Help expert users diagnose problems

You can generate an Aspen Properties input file from yourspecifications at any time. To save an input file, use the File Menu,then select Export. To view the input file, use the View menu, thenselect Input Summary. Aspen Properties uses the text editor ofyour choice to display the input file. You can then save the inputfile using the text editor’s File menu.

To open an Aspen Properties input file in the user interface:


2 In the Open dialog box, select Input Files (*.aprinp) from theFiles of Type list.

3 Enter a filename.The file can be in any directory.

4 Click Open.

To export an Aspen Properties input file:


2 In the Export dialog box, select Input File (*.aprinp) from theSave as Type list.


4 Click Save.

Aspen Properties Report files document all of the input data anddefaults used, as well as the results of the calculation. These aretext files that can be read by the user.

Report files must be exported from the User Interface to be savedonce the calculations are complete. Report files cannot be openedin the Aspen Properties User Interface.

If applicable, the DFMS input file (*.dfm), the Prop-Data file(*.prd) and the Project file (*.prj) are exported along with thereport file. The DFMS input file and Prop-Data file contains resultsfrom property estimation and data regression. The DFMS inputfile can be used to update user databanks. The project file containsall the property parameters actually used in the calculations.

Aspen Properties Run Messages files are text files that include theerror, warning, and diagnostic messages from the calculation.These are the messages displayed on the Control Panel during the

Opening an Input File

Exporting an Input File

Report Files (*.rep)

Run Messages Files(*.cpm)


calculation. The number of messages and the detail can becontrolled globally on the Setup Specifications Diagnostics sheet.

Run Messages files are similar to history files (*.his). Thediagnostic level for history files and the control panel can beadjusted independently. If you need a high level of diagnostics,print them to the history file, not to the control panel. This preventsany performance degradation that might result from lengthydiagnostics on the screen.

Run Messages files must be exported from the calculation to besaved.

To generate and export Run Messages file:


2 In the Export dialog box, select Run Messages File (*.cpm)from the Save as Type list.


4 Click Save.

Aspen Properties Summary files contain all the results from thecalculation that are displayed in the Aspen Properties userinterface. Summary files are ASCII format files used to load theresults into the user interface. Summary files can also be used byother programs to retrieve the results of the calculation.

Summary files must be exported from the User Interface to besaved once the calculations are complete. Summary files areautomatically generated when running the Aspen Propertiescalculation engine standalone. The summary file generated iscalled runid.sum, where runid is the run ID.

To generate and export an Aspen Properties summary file from acompleted property calculation:


2 In the Export dialog box, select Summary File (*.sum) from theSave as Type list.


4 Click Save.

Exporting a RunMessages File

Summary Files(*.sum)

Exporting a SummaryFile


To import an Aspen Properties summary file:


2 In the Import dialog box, select the Summary File (*.sum) filetype from the Files of Type list.


4 Click Open.

You can select a Template to be used in a new problem. Templatesset defaults for some or all of the following:

• Units of measurement

• Setting for Free-Water option

• Global property method

• Required components (such as water)

• Other application-specific defaults

The built-in Templates are:

• Air Separation

• Chemicals

• Electrolytes

• Gas Processing

• General

• Petroleum

• Pharmaceuticals


For each Template, you can select either metric or English units ofmeasurement. You can modify the built-in templates to meet yourcompany’s requirements, or you can create new templates.

You can start a calculation with a template or you can import atemplate into your current calculation.

There is no limit to the amount of information that can be includedin a template: setup information, components, unit sets, propertyspecifications, and even property tables can all be saved in atemplate.

Importing a Summary File

Template Files (*.aprt)

Built-in Templates


To save an Aspen Properties template file:


2 In the Save As dialog box, select Templates (*.aprt) from theSave as Type list.


4 Click Save.

Tip: The format for a template file is the same as for a backup file.It is possible to create a template from a backup file, by changingthe extension from .aprbkp to .aprt.

To import an Aspen Properties template file:


2 In the Import dialog box, select the Templates (*.aprt) typefrom the Files of Type list.


4 Click Open.

5 If the Resolve ID Conflict dialog box appears, there are objectsthat have the same ID as objects in the current problem. Youmust resolve the ID conflict as appropriate.

Opening Aspen Properties FilesYou can open an existing Aspen Properties file from within AspenProperties.


2 In the Open dialog box, select the file type from the Files ofType list.

This table shows the types of files you can open:

Type of File Extension Description

Backup *.aprbkp ASCII archive containing calculation input andresults

Document *.aprop Binary quick restart file containing calculationinput and results

Input *.aprinp Calculation input specifications

Summary *.sum Calculation results

Template *.aprt ASCII file containing default inputs used astemplate

Saving a Template File

Importing a Template File


3 Enter a filename or select a file from the available list, thenclick Open.

4 The message "Do you wish to close the current run beforeopening new run?", appears. Click No for the new problem tobe opened in a separate window. Click Yes to close the currentproblem.

Tip: To speed up your search for files or directories, in the Opendialog box, click the Look in Favorites button to display a list ofpre-selected directories. Use the Add to Favorites button to placefrequently used directories into this list.

By default, the Favorites list contains 5 directories that areprovided with Aspen Properties. The files in these directories canbe used as examples of how to define a problem or can be used toprepare property packages for specific applications.

This table shows the Favorites directories:

Directory Description

Applications Typical Examples illustrating the use of AspenProperties

Assay Libraries Petroleum crude assays compiled from literature fordifferent regions of the world and selected crudeassays from the Phillips Petroleum Crude AssayLibrary

Data Packages Special property data packages for some industriallyimportant systems

ElectrolyteInserts

Electrolyte data packages for many industriallyimportant systems

Examples Selected examples

Saving Aspen Properties FilesTo save a file in Aspen Properties:


2 In the Save As dialog box, select the appropriate file type fromthe Save as Type list. You can save Document, Backup andTemplate files.

3 Enter a filename. The file can be saved in any directory.

4 Click Save.

Using the FavoritesList


Exporting Aspen Properties FilesTo generate and export an Aspen Properties file:


2 In the Export dialog box, select the appropriate file type fromthe Save as Type list. See the Types of Files You Can Exporttable to see a summary of the file types you can export.

3 Enter a filename.The file can be saved in any directory.

4 Click Save.

You can export the following types of Aspen Properties files:


Aspen Plus backup .bkp ASCII Archive file of Aspen Plus containing calculation input andresults

Backup .aprbkp ASCII Archive file of Aspen Properties containing calculation inputand results

Input .aprinp Text Calculation input

Report .rep Text Detailed report file

Run Messages .cpm Text Calculation history shown in the control panel

Summary .sum ASCII Calculation results

Importing Aspen Properties FilesTo import an Aspen Properties file:


2 In the Import dialog box, select the file type from the Files ofType list. See the Types of Files You Can Import table to see alist of the files you can import.

3 Enter a filename or select a file from the available list.The file can be in any directory.

4 Click Open.

5 If the Resolve ID Conflicts dialog box appears, there areobjects in the imported files that have the same ID as objects inthe current problem. You must resolve the ID conflict asappropriate.

Types of Files YouCan Export


Tip: To speed up your search for files or directories, in the Importdialog box, click the Look in Favorites button to display a list ofpre-selected directories. See Using the Favorites List for moreinformation on using the Favorites list.

You can import the following types of files:


Aspen Plusbackup

.bkp ASCII Archive file of Aspen Plus containing calculation input andresults

Backup *.aprbkp ASCII Archive file of Aspen Properties containing calculation inputand results

IK-Cape .ikc ASCII IK-Cape neutral file containing physical property data, suchas those generated from Detherm Internet

Summary *.sum ASCII Calculation results

Template *.aprt ASCII Template file containing default inputs

Deciding How to Save AspenProperties Problem DefinitionYou can save an Aspen Properties problem definition in thefollowing ways:

• Save the Aspen Properties Document file

• Save the Aspen Properties Backup file

• Export an Aspen Properties Input file

This table summarizes the characteristics of the file formats:

Characteristic Document Backup Input

Calculation Definition(input specifications)

x x x

Results x x

User Readable x

ASCII Format x x

Readable by AspenProperties UserInterface

x x x

Upward Compatible x x

Portable acrossdifferent hardwareplatforms

x x

Types of Files YouCan Import


Managing Files in a Client-ServerEnvironmentYou can run the Aspen Properties user interface and the calculationengine:

• On the same computer

• On different computers in your network

Usually, you do not need to be aware of how or where AspenProperties is installed. However, you should be aware of some filemanagement issues, described in the following sections.

The local computer is where the Aspen Properties user interface isrunning. The host computer is where the Aspen Propertiescalculation engine is running.

If you have not specified a working directory, files created by theAspen Properties calculation engine are stored in your defaultlogin directory on the host computer. To specify the workingdirectory where the calculation engine should execute:

1 From the Run menu, click Connect to Engine.

2 In the Connect to Engine dialog box, specify the workingdirectory using the full path name.

3 Click OK.

Note: The host computer is where the Aspen Properties calculationengine is running.

When you save an Aspen Properties problem as a Document(.aprop) file using Save or Save As from the File menu, AspenProperties creates these files in the following locations:

File Location

filename.aprop Local directory where you are running the userinterface, or the directory specified on the Save Asdialog box

filename.his Working directory on the host computer specified inthe Connect to Engine dialog box

filename.aprbkp Working directory on the host computer specified inthe Connect to Engine dialog box

Filename.aprpdf Working directory on the host computer specified inthe Connect to Engine dialog box

To copy the Aspen Properties history file from the host computerto your local computer:

1 From the View menu, click History. Aspen Properties usesyour file editor to display the history file.

Specifying theWorking Directory onthe Host Computer

Saving Files

Viewing and Savingthe History File


2 Use the text editor’s File menu to save the file to your localdirectory.

Tip: If the history file is large, copying the history file to yourlocal computer can take a long time. In such a case, you should logonto the host computer and view the file directly.

You can specify the Text Editor to be used when viewing the InputSummary and the History file. To specify the text editor:


2 Click the Startup tab.

3 In the Text Editor box, type the name of the editor.

4 Click OK.

Specifying the TextEditor

Aspen Properties 11.1 User Guide Customizing Your Aspen Properties Environment • 12-1

C H A P T E R 12

Customizing Your AspenProperties Environment

OverviewConfiguration options are default settings that affect how you useAspen Properties. For example, configuration options enable youto specify:

• Grid and scale settings

• Default Application Template file

• Which binary databanks are used as defaults

For help on customizing your Aspen Properties environment, seeone of the following topics:

• Choosing settings for the current problem

• Choosing settings for all problems

• Specifying your default options

• Customizing Application Template files

Choosing Settings for the CurrentProblemTo change your configuration option settings for the currentproblem:

From the You can select

View menu Any command

Tools menu Options

Window menu Any command

12-2 • Customizing Your Aspen Properties Environment Aspen Properties 11.1 User Guide

Customizing Settings for AllProblemsTo create a custom environment for subsequent Aspen Propertiesproblems:

1 Open a blank problem.

2 Customize the settings, then exit.You do not need to save the blank problem.

Your customized settings are saved in the Windows registryand are used for all subsequent problems. If you modify anysettings, the new settings are used in subsequent problems.

Note: Some settings are saved with the calculation. If a setting thatis saved with a calculation differs from the setting in the registry,the setting that is saved with the calculation will be used for thatcalculation; however, subsequent calculations will use the settingthat is in the registry.

The buttons on a specific toolbars cannot be customized. However,the toolbars can be viewed, hidden, or moved to another location.

Toolbar settings are not saved with the calculation file. The toolbarconfiguration is saved in the registry and will be used for allsubsequent files that are opened in Aspen Properties.

These toolbars are available:

Toolbar Buttons

Standard Standard Windows buttons used for basic operationsNew, Open, Save, Cut, Print, Print Preview, Copy,Paste, Help

Data Browser Buttons used to display the next required step, theData Browser, or one of its various elements

Simulation Run Buttons used to control the calculation

Detherm Buttons used for Detherm application to retrievephysical property data from the Internet or from thelocal Detherm server

CAPE-OPEN Buttons used for import and export of CAPE-OPENproperty package

You can choose which toolbars are shown in the main window ofAspen Properties. To do this:

1 From the View menu, click Toolbar.

2 Select the check box of each toolbar you want to view.

Using Toolbars

Viewing Toolbars


The toolbars that are checked are those that appear by default.

See Using Toolbars for more information on using the toolbars.

Toolbars can be positioned elsewhere in the window. To do this:

1 Click and hold down the mouse button on the edge of thetoolbar you wish to move.

2 Drag the toolbar to the desired location, which can be either:

• On any edge (top, bottom, or sides) of the Aspen Propertieswindow

• In the center of the window

Specifying Default OptionsThere are various options you can set as defaults. To do this:

• From the Tools menu, click Options.The Options dialog box appears.

This table shows which tab to use:

To Use this tab

Specify general options such as input completionoption and the default method to save documents

General

Specify the databank search order Component Data

Specify information for a remote server Remote Server

Specify startup options for a new problem such asapplication template, and working directory

Startup

Specify the default fonts, grid style, line style,marker size, and time stamp components usedwhen creating plots

Select if a legend and time stamp are displayed bydefault.

Plots

Specify default options for opening files fromolder versions of Aspen Properties or from AspenPlus

UpwardCompatibility

Moving Toolbars


From the Tools menu, click Options, then click General. TheGeneral tab is used to specify general options related to making thecalculation, saving Aspen Properties documents, and making OLElinks between an Aspen Properties problem and anotherapplication.

The following parameters are available on the Tools OptionsGeneral tab:

Use this box To Saved withCalculation?

Allow run onlywhen input iscomplete

Allow a run only when input is complete

Turning off this option allows you to initiate an interactive or batch runeven if the status in the toolbar is not Required Input Complete.

This option is primarily for advanced users who are familiar with keywordinput language.

Yes

Edit KeywordInput BeforeStartingCalculations

Edit the input language file before beginning calculation

Aspen Properties displays the generated input language file in your editorbefore starting interactive calculations. This gives you a chance to makesmall modifications or additions to the file, or to diagnose problems. Thesemodifications will not be reflected on the input forms.

This feature is intended for advanced users who are familiar with keywordinput language.

No

Using the GeneralTab


Use this box To Saved withCalculation?

Accountinginformationrequired tocomplete input

Allow a run only when accounting information has been completed.

When this option is checked, you are required to specify accountinginformation on the Setup Specifications Accounting sheet. The accountinginformation includes an account number, a project ID, a project name, anda user name. This is stored for the run by the Aspen Properties AccountingSystem, if it is active for your installation.

No

Always createbackup copy

Always create backup copy.

When this option is checked, an Aspen Properties backup format file(*.bkp) is created whenever an Aspen Properties document file (*.apw) issaved. This is used as an additional backup safety mechanism. Thedocument file (*.apw) allows you to quickly restart previously savedcalculation, using a binary file. The backup file (*.bkp) stores the same runinformation in a condensed ASCII file.

No

Save AspenPropertiesdocuments as

Specify the default method to save documents.

Saving documents as document files (*.apw) allows you to quickly restartpreviously saved calculation, using a binary file. Saving as backup files(*.bkp) stores the same run information in a condensed ASCII file.

No

Copy bufferformat

Specify what information is included when a cell is copied into the copybuffer.

Every variable, when copied for OLE links, occurs with four attributes:Value, Units, Label, and Basis. You can set the default attributes here, oryou can specify the attributes you need, from the Edit menu by clickingCopy with Format.

Yes

Pro/II InputConversionOption

Select this box to always retain the information which Aspen Properties iscapable of mapping from the Pro/II input file to Aspen Propertiesvariables.

No

Time Stamp Specify what information is included on a time stamp and whether the timestamp is automatically updated.

The Time Stamp dialog box allows you to modify the default time stampinformation (time, date, username, runid, and Aspen Properties version) forthe order of the elements and for which elements are included in the timestamp. You can also select whether to have the time stamp updateautomatically.

Yes

Use the Component Data tab to:

• Change the databanks search order

• Choose which databanks are searched

• Copy regression and estimation results onto Parameters forms

• Generate input language using component name or componentalias

The order in which the pure and binary components databanks aresearched can be changed using the Tools Options ComponentsData dialog box.

Using the ComponentData Tab

Changing DatabanksSearch Order


To change the pure and binary component databank search order:


2 Click the Component Data tab.

3 In the Searched list, click the databank that you want toreorder.

4 Click the up or down arrow to reorder the databank.

The databank at the top of the list is searched first. The data foundfirst for a component or a component pair is the data that is used inthe calculation.

See Example of Reordering Databanks to see an example ofreordering databanks.

This specifies which purecomponent databanks Aspen Propertieswill search and the search order for all calculations.

The order in which the databanks are listed is the order in whichAspen Properties searches for data. For a specific calculation run,you may change the list and order on the ComponentsSpecifications Databanks sheet.

This specifies which binary parameter databanks Aspen Propertieswill search and the search order for all calculations.

The order in which the databanks are listed is the order in whichAspen Properties searches for data. These databanks contain:

• Binary parameters for equation of state models.

• Binary parameters for Wilson, NRTL, and UNIQUAC models.

• Henry’s law constants.

• Binary and pair parameters for electrolyte NRTL models.

For a specific parameter in a particular run, you may change thelist and order on the Properties Parameters Binary Interaction andthe Properties Parameters Electrolyte Pair folders.

To move a databank to the Searched list:

1 Click the databank you wish to move.

2 Click the right arrow to move the databank to the Searched list.

To move a databank from the Searched list:

1 Click the databank you wish to move.

2 Click the left arrow to move the databank to the Not Searchedlist.

About the PureComponent DatabankSearch Order

About the BinaryDatabank Search Order

Choosing WhichDatabanks are Searched


To move all of the databanks at once from one list to the other:

• Click the appropriate double arrow.

Reorder the databanks using the up and down arrows.

For pure component data, the PURE10 databank is searched first,the AQUEOUS databank is searched second and then, the SOLIDSand INORGANIC databanks are searched, in that order.

The AQU92, ASPENPCD, COMBUST, POLYMER, PURE856and PURE93 databanks are not searched at all.

For binary data, the ENRTL-RK databank is searched followed bythe VLE-IG, VLE-RK, VLE-HOC, LLE-LIT and LLE-ASPENdatabanks. ASPEN-BM is not searched at all.

You can retrieve regression or estimation parameter results anddisplay them on the Parameters forms. To do this:

• On the Components Data tab, check the Copy regression andestimation results onto Parameters forms box.

The parameters will be used in all subsequent runs.

When this check box is clear, the parameters are available on theappropriate Physical Properties Parameters form, using the drop

Example of ReorderingDatabanks

Copying Regression andEstimation Results


down list, but are not displayed on the forms. The parameters willnot be used in subsequent runs.

You can use the Components Data tab to select whether yougenerate input language using Component name or Componentalias.

Use the Formula column (up to 12 characters) or the ComponentName column (up to 32 characters) on the ComponentsSpecifications Selection sheet to generate the COMPONENTSparagraph in the Aspen Properties input file.

Use the Tools Options Plots tab to specify the default fonts, gridstyle, line style, and marker size used when creating plots. This tabis also used to select if a legend and time stamp are displayed bydefault.

The following parameters are available on the Tools Options Plotstab:

Use this box To Saved withcalculation

Default Fonts Change the default font for the Title,Axis label, Axis scale, and Annotation

No

Grid Style Define the type of grid for the plot.Mesh, Horizontal, Vertical, or No gridcan be selected.

No

Line Style Select the line style for the data curves.Lines & markers, Lines, or Markers canbe selected.

No

Marker Size Select the size for the markers. Valuesfrom 1-20 can be selected.

No

Show Legend Show a legend No

Show TimeStamp

Show a time stamp No

Use the Tools Options Remote Server tab to specify informationfor a remote server.

The following parameters are available on the Tools OptionsRemote Server tab:

Use this box To Saved withCalculation

Server Type Specify the Server type for remoteserver for calculation engine.

No

Server Name Specify the name of the remote server. No

Username Specify the Username for the accounton the remote server.

No

WorkingDirectory

Specify the working directory on theremote server.

No

Changing Defaults forGenerating InputLanguage

Using the Plots Tab

Using the RemoteServer Tab


Use the Tools Options Startup tab to specify startup options for anew run.

The following parameters are available on the Tools OptionsStartup tab:

Use this box To

Applicationtemplate

Select the default application template

Defaultworkingdirectory

Select the default working directory for AspenProperties calculations. All new files will be created inthe specified working directory.

This does not affect any existing files that you open - allthe files, including temporary ones, will be created in thedirectory where the file is.

Defaulttemplatedirectory

Select which tab of the Templates dialog box is thedefault displayed when selecting a template to use tobegin the creation of a new Aspen Plus simulation.

Favoriteworkingdirectory

Select which directory the favorites button ( ) jumpsto.

More filesstarts with

Select which directory "More Files" starts in when thisoption is selected from the initial new/open simulationscreen when Aspen Plus is starting up.

Enable formsfor layeredproducts

Enable the forms for Aspen Plus layered products

These options are not available for layered products thatare not installed.

Text Editor Select the default text editor

Specify the text editor to use for editing ASCII files thatare obtained from the View Input Summary, History andReport commands from the View menu.

Print Text FileCommand

Select the command used to print

Use the Upward Compatibility tab to set the default options foropening and importing backup files created with previous versionsof Aspen Properties, created with the Calculation Engine, orcreated with Aspen Plus.

You can also specify whether Aspen Properties should display theUpward Compatibility dialog box when opening such backup files.

Using the Startup Tab

Using the UpwardCompatibility Tab


Using the Window MenuThe following parameters are available on the Window menu:

Use this option To

Cascade Create a cascade of all of the open windows

Tile Tile all of the open windows

Arrange Icons Arrange the icons of any minimized windows

Normal The main properties window is displayed in theprogram window.

Workbook Select if the Windows are displayed using Workbookmode

Use Workbook mode to help organize all of your open windows.

In Workbook mode, each window has a tab that appears at thebottom of the screen. This makes it easy to see which windows areopen.

To use Workbook mode:

• From the Window menu, click Workbook.

To make the desired window current:

• Click the appropriate tab at the bottom of your screen.

Tip: You can also select any visible part of a window behind thecurrent window by clicking it.

Using WorkbookMode


Customizing Application TemplateFilesAn Application Template file contains calculation defaultscommonly used by specific industries or companies. You canselect an Application Template when you create a new run. Youcan use and modify a built-in file, or you can create your ownApplication Template files.

Use the built-in Application Templates as a guide when creatingyour own customized Application Template files.

There is no limit to the amount of information that can be includedin a template: setup information, components, unit sets, propertyspecifications, and even unit operation models can all be saved in atemplate if desired. Too much information may be inconvenient;however, objects or specifications in a template can be deleted ifthey are not needed in a calculation.

Note: Application Template files are not intended for problemspecifications, such as when you want to save defaults or partialspecifications for a particular process or unit. In such cases, createa backup file or an insert instead of an Application Template file.

To save an Aspen Properties template file:

1 From the File menu, select Save As.

2 Select Aspen Properties Templates (*.aprt) from the Save asType list.


4 Click Save.

Tip: If you save your customized templates in a folder inside theTemplates folder, they will appear as a separate tab on the Newdialog box.The format for a Aspen Properties template file is the same as for abackup file; therefore, it is possible to create a template from abackup file by simple changing the extension from .aprbkp to .aprt.

To import an Aspen Properties template file:

1 From the File menu, select Import.

2 Select Aspen Properties Template (*.aprt) from the Files ofType list.


Saving a Template File

Importing a Template File


4 Click Open.

5 If the Resolve ID Conflict dialog box appears, there are objectsthat have the same ID as objects in the current run. You mustresolve the ID conflict as appropriate.

Aspen Properties 11.1 User Guide Specifying Electrolyte Chemistry • 13-1

C H A P T E R 13

Specifying ElectrolyteChemistry

OverviewThis topic describes how to define electrolyte reaction chemistry inAspen Properties including:

• About Electrolyte Chemistry

• Specifying Electrolyte Chemistry

About Electrolytes ChemistryIn electrolyte systems, molecular species dissociate partially orcompletely in solution and/or precipitate as salts. Examples includethe following systems:

• Sour water (H2S-NH3-CO2-Water)

• Amines

• Acids (HCl-Water)

• Brine (NaCl-Water)

Electrolyte systems are characterized by their base molecularcomponents (the apparent components), and by:

• Species resulting from dissociation and/or precipitation, suchas ions and salts

• Compounds formed through chemical reactions among thespecies

13-2 • Specifying Electrolyte Chemistry Aspen Properties 11.1 User Guide

There are three types of electrolyte reactions:

Type Example

Partial dissociation equilibria HCl + H2O ↔ H3O+ + Cl–

Salt precipitation equilibria NaCl (Salt) ↔ Na+ + Cl–

Complete dissociation NaCl (liquid phase) → Na+ + Cl–

Equilibrium constants are required to model equilibrium reactions.They can be calculated from correlations (as a function oftemperature) or from Gibbs free energy.

Collectively the species and reactions are referred to as theelectrolyte chemistry. Electrolyte chemistry must be modeledcorrectly for accurate calculation results. Normally this requiresexpert knowledge of the solution chemistry. In most cases,however, the Aspen Properties Electrolyte Wizard can generate thespecies and reactions for you, using a built-in knowledge base ofreactions, equilibrium constant data, and possible ionic species.

Specifying Electrolyte ChemistryTo specify the electrolyte chemistry for a calculation, you must:

1 Define the complete set of components present (including ions,salts, and other species generated by reaction) on theComponents Specification Selection sheet.

2 Define the stoichiometry and reaction type, using the ReactionsChemistry Stoichiometry sheet.

3 Specify the concentration basis, the temperature approach toequilibrium, and coefficients for the equilibrium constant


expression, using the Reactions ChemistryEquilibriumConstants sheet.

It is recommended that you use the Electrolyte Wizard to defineboth the components and reactions. The Electrolyte Wizard:

• Uses a built-in knowledge base to generate the electrolytecomponents and reactions

• Accesses the Aspen Properties electrolyte reaction database forequilibrium constant data

You can define your own electrolyte chemistry, or you can view ormodify the chemistry generated by the Electrolyte Wizard.

To define, view, or modify electrolyte chemistry:

1 From the Data menu, point to Reactions then Chemistry.

2 To create a new Chemistry ID, click New on the ReactionsChemistry Object Manager. Enter an ID in the Create new IDdialog box or accept the default ID, and click OK.

3 To modify an existing Chemistry ID, select its name in theObject Manager and choose Edit.

4 Follow the instructions in subsequent sections for details ondefining each type of reaction within a Chemistry ID.

The following sections explain how to create new reactions withinan existing Chemistry ID, by specifying stoichiometry andcalculations options for the equilibrium constant. You can specifyany number of reactions within a Chemistry ID.

You also can have any number of Chemistry IDs in your problem.Because the Chemistry ID is part of the Property Methoddefinition, you can specify different Chemistry IDs anywhere you


use different Property Methods, such as for an Analysis or a dataregression case.

Equilibrium ionic reactions describe the partial dissociation ofweak electrolyte and other liquid phase equilibria. Eachequilibrium ionic reaction within a Chemistry ID is referencedwith a reaction number (for example, 1, 2, 3, etc.).

To define a new reaction number and specify the stoichiometry foran ionic equilibrium reaction:

1 On the Reactions Chemistry Stoichiometry sheet for yourChemistry ID, click New.

2 On the Select Reaction Type dialog box, Equilibrium is thedefault reaction type. Enter an ID or accept the default ID andclick OK. The ID must be an integer.

3 On the Equilibrium Reaction Stoichiometry dialog box, enterthe components and stoichiometric coefficients that make up

DefiningStoichiometry forElectrolyte Chemistry

Equilibrium IonicReactions


your reaction. Coefficients should be negative for reactants andpositive for products.

4 Click Close when finished. You should see your new reactionlisted on the Stoichiometry sheet with the informationdisplayed in equation form.

5 Repeat steps 1-4 for each additional ionic equilibrium reaction.

Salt precipitation reactions describe the formation or dissolution ofsalts in equilibrium with the liquid phase. Each salt precipitationreaction within a Chemistry ID is referenced by the component IDof the salt.

To define the stoichiometry for a new salt precipitation reaction:


2 On the Select Reaction Type dialog box, select Salt in theChoose Reaction Type frame.

3 In the Enter Salt Component ID field, select the name of thesalt for which you are defining the reaction, and click OK.

4 On the Salt Dissolution Stoichiometry dialog box, enter thecomponents and stoichiometric coefficients for the products(ions) formed by the dissolution of the salt. Enter positivestoichiometric coefficients for the products.


6 Repeat steps 1-5 for each additional salt precipitation reaction.

Complete dissociation reactions describe the complete dissociationof strong electrolyte in the liquid phase. These reactions do notrequire equilibrium constants. Each complete dissociation reaction

Salt PrecipitationReactions

Complete DissociationReactions


within a Chemistry ID is referenced by the ID of the dissociatingcomponent.

To define the stoichiometry for a new complete dissociationreaction:


2 On the Select Reaction Type dialog box, select Dissociation inthe Choose Reaction Type frame.

3 In the Enter Dissociating Electrolyte field, select the name ofthe component for which you are defining the reaction, andclick OK.

4 On the Electrolyte Dissociation Stoichiometry dialog box, enterthe components and stoichiometric coefficients for thedissociation products. Enter positive stoichiometric coefficientsfor the products.


6 Repeat steps 1-5 for each additional complete dissociationreaction.


Equilibrium constants are required to model equilibrium ionicreactions and salt precipitation reactions. Aspen Properties cancalculate these equilibrium constants from correlations (as afunction of temperature) or from Gibbs free energy of the reaction.

To define how the equilibrium constants will be calculated for theequilibrium ionic reactions and salt precipitation reactions:

1 On the Reactions Chemistry form for your Chemistry ID, selectthe Equilibrium Constants sheet.

2 Choose the concentration basis for equilibrium constants in theConcentration Basis For Keq list. The concentration basisdetermines how the equilibrium constant is calculated:

ConcentrationBasis

Equilibrium Constant Definition

Mole-Frac (default) K = Π(xi γi)νi

Molal K = Π(mi γi)νi

Where:

K = Equilibrium constant

x = Component mole fraction

m = Molality (gmole/kg-H2O)

γ = Activity coefficient

ν = Stoichiometric coefficient

i = Component index

Π is the product operator.

All properties refer to the liquid phase.

Defining EquilibriumConstants forElectrolyte Chemistry


3 You can specify a Temperature Approach to Equilibrium thatapplies to all ionic equilibrium and salt precipitation reactionsdefined in the Chemistry ID. The temperature approach youspecify is added to the system temperature to compute theequilibrium constants. If you do not specify a temperatureapproach, Aspen Properties uses a default value of 0.

4 Use the Hydrate-Check field to select the method that AspenProperties uses to determine which hydrate to precipitate whenyou have specified multiple hydrates precipitation reactions fora salt.

Hydrate-checkMethod

Information

Rigorous (default) Uses Gibbs free energy minimization to select thehydrate. Allows Aspen Properties to predict theformation of the correct hydrate for salts withmultiple hydrates.

Approximate Uses the lowest solubility product value at thesystem temperature to select the hydrate. Requiresless computation time than the rigorous method.

5 Select the appropriate reaction type (Equilibrium Reaction orSalt), and choose the appropriate reaction from the list.

6 Leave the equilibrium coefficients blank.- or -

Enter coefficients for the built-in equilibrium constantexpression:ln (K) = A + B / T + C*ln (T ) + D*T

Where:K = Equilibrium constant

T = Temperature in Kelvin

A, B, C, D = User supplied coefficients

The definition of K depends on the concentration basisselected.

If coefficients are not entered, Aspen Properties computes theequilibrium constant from the Gibbs free energies of thereaction.

Repeat steps 5 and 6 for all ionic equilibrium reactions and saltprecipitation reactions included in the Chemistry ID. Becausecomplete dissociation reactions do not require equilibriumconstants, nothing on the Equilibrium Constants sheet applies toreactions of this type.

Aspen Properties 11.1 User Guide Property Sets • 14-1

C H A P T E R 14

Property Sets

Overview• What is a property set

• How to specify a new or existing property set

• How to define user properties for use in property sets

About Property SetsA property set is a collection of thermodynamic, transport, andother properties that you can use in physical property tables andanalysis. You can also use it in other applications such as AspenPlus for:

• Heating and cooling curve reports

• Distillation column stage property reports and performancespecifications

• Reactor profile reports

• Design specifications and constraints

• FORTRAN blocks

• Sensitivity blocks

• Optimization

• Stream reports and report scaling

To use property sets in another application, you must include themin a property package you create.

Aspen Properties has several built_in property sets that aresufficient for many applications. The list of built_in property setsis determined by the Template you choose when creating a newrun. For more information on Templates, see About the Templatesin Chapter 2. You can use a built_in property set and modify it to

14-2 • Property Sets Aspen Properties 11.1 User Guide

fit your needs, or you can create your own property sets. To see thebuilt-in sets available or select one, use the drop-down list on anyproperty set list box. The list prompts describe the contents of eachbuilt-in property set.

Defining a Property SetTo define a property set:


2 Double-click on the Prop-Sets folder in the left pane of theData Browser.

3 To create a new property set, click New. In the Create New IDdialog box, enter a new property set ID or accept the defaultID, and click OK.

4 Once the new property set has been created, to modify it (orany existing property set), select the name from the ObjectManager and click Edit.

On the Properties sheet of the Prop-Sets form, you can selectproperties from the drop-down list in the Physical Properties field.Choose one or more properties to be included in your property set.When you make a selection, a prompt appears for each property.

Tip: Use the Search button to find the properties you wantincluded in the property set. For information on using the searchdialog box see Using the Search Dialog Box.

5 Select one or more units for the property, using the Unitsfields.

If you select multiple units the property is reported in each ofthe units selected.

6 On the Prop-Sets Qualifiers sheet, specify the followingqualifiers for the properties to be calculated:

• Phase (total mixture, total liquid, vapor, 1st or 2nd liquid,and solid)

• Components

• 2nd liquid key components (key component to identify the2nd liquid phase)

• Temperature

• Pressure

• Percent distilled(points on petroleum distillation curves)

• Water basis (wet or dry)

Aspen Properties 11.1 User Guide Property Sets • 14-3

Some qualifiers, such as temperature and pressure are optional.For more information, see Aspen Properties Physical PropertyData, Chapter 4.

When you select multiple units and qualifiers, Aspen Propertiescomputes the properties for each units specification and each validcombination of qualifiers.

If you want to search for a property by its common name, click theSearch button on the Prop-Sets Properties sheet. A dialog boxappears where you can type the name or a fragment of the name ofthe property you want. To add a property to your property set,select the property you desire and click Add. Once you have addedall the properties you want, click OK to return to the Prop-Setsform.

The default for phase is Total. If a property cannot accept Totalphase as a qualifier, you must enter an appropriate alternative(Liquid, Vapor, 1st liquid, 2nd liquid, or Solid).

The phases you select should be consistent with the type ofcalculation desired. For example, 1st liquid and 2nd liquid optionsshould be used when two liquid phases are present in the system.

By default, Aspen Properties calculates properties at the systemconditions, e.g., at the temperature and pressure conditionsspecified on the interactive Analysis dialog boxes or on theAnalysis Variables sheet. Alternatively, you can specify thetemperature and pressure for property calculations in theTemperature and Pressure fields of the Prop-Sets Qualifiers sheet.For flash calculations, these temperature and pressurespecifications do not affect the flash results – vapor fraction orvapor and liquid compositions. The requested properties of theequilibrium phases will be evaluated at the specified conditions,however. Aspen Properties determines the units for theTemperature and Pressure specifications from the Units-Set youspecify.

User-Defined PropertiesYou can define your own properties for use in property sets. Youmust supply a Fortran subroutine to calculate each property. SeeAspen Properties User Models for more information about writingthe user subroutines.

To define an additional property for use in property sets:


2 Open the Advanced folder by double-clicking on it in the leftpane of the Data Browser.

Using the SearchDialog Box

Specifying PhaseQualifiers

SpecifyingTemperature andPressure Qualifiers

14-4 • Property Sets Aspen Properties 11.1 User Guide

3 Select UserProperties.

4 On the UserProperties Object Manager, click New.

5 Enter a user property ID or accept the default ID, and click OK.

6 On the Specifications sheet, select whether your user propertywill be a standard property or an Assay curve property.

7 For standard properties, enter the name of the subroutine to beused for calculating the property, in the User Subroutine Namefield.

8 Use the remaining fields on the Specifications sheet to enterinformation about the property.

9 On the Units sheet, specify whether you want any unitsconversion to be performed automatically by Aspen Properties,or within your user subroutine.

The properties you defined will be available for use on the Prop-Sets Properties Sheet.

Aspen Properties 11.1 User Guide Analyze Properties • 15-1

C H A P T E R 15

Analyze Properties

OverviewAfter you complete property specifications, you should analyze theproperties predicted by your model to ensure correct results. Youcan do this using the Aspen Properties Property Analysis feature.Property Analysis generates tables of physical property values,which can be plotted to visualize and better understand thebehavior of properties as predicted by your property specifications.

You can access Property Analysis via the following methods:

• Many commonly used tables and plots can be generatedquickly and easily through an interactive method accessed fromthe Tools menu.

• Alternatively, generating Property Analyses from theProperties Analysis folder in the Data Browser Menu providesthe most flexibility.

This section discusses using the Property Analysis features.

About Property AnalysisThe Property Analysis feature generates tables of properties fromvariations in:

• Temperature

• Pressure

• Vapor fraction

• Heat duty

• Composition

15-2 • Analyze Properties Aspen Properties 11.1 User Guide

The tables include property values that are defined using PropertySets, and can consist of thermodynamic, transport, and otherderived properties.

Generating Property AnalysesInteractivelyThis topic describes how to generate many common analysesinteractively, using the Analysis commands from the Tools menu.

This method automates many of the steps required to generate aProperty Analysis, and defines built-in plots that provide quick andeasy access to commonly used information.

If the information you require can be generated from theinteractive Analysis commands, this is always quicker and easierthan creating the Analysis using forms.

If you require property information that is not available from theinteractive Analysis commands, you should create the Analysismanually using forms.

You can use the interactive Analysis commands at any time afteryou complete the properties specifications.

The interactive Analysis commands can generate:

• Pure component properties

• Properties for binary systems

• Residue maps for ternary systems

Use the interactive Analysis Pure commands to calculate anddisplay pure component properties as a function of temperature to:

• Check pure component data and parameter values

• Compare properties for components that belong to the samefamily. Family plots can reveal incorrect trends.

• Determine whether the property is extrapolated correctly whentemperatures are outside correlation limits

To generate pure component properties as a function oftemperature, using the interactive Analysis Pure commands:

1 Ensure your Setup, Components, and Properties specificationsare complete.

2 From the Tools menu, click Analysis, then Pure.

Pure ComponentProperties


On the Pure Component Properties Analysis dialog box, mostof the required information is set to defaults, including:

Item Information

PropertyMethod

The global property method is used, as specified on theProperties Specifications Global sheet. You can selectany Property Method that appears on the PropertiesSpecifications form.

Temperature The default is a temperature range from 0 to 25°C. Youcan enter a new range by modifying the lower and uppertemperatures, or you can change from a temperaturerange to a temperature list, and specify a list of discreettemperature values.

Number ofpoints to betabulated

The default is 41 points. You can change the number ofpoints, or enter a temperature increment

Pressure The default is 1 atm. You must change the default forvapor properties, for liquid properties near the criticalpoint., and properties generated from EOS propertymethods

3 From the Property list box, select the property to be tabulated.

The Property list box displays the properties of the type shown inthe Property Type list box.

To focus your search for a property, you can change the propertytype to Thermodynamic or Transport. To see a list of all availableproperties, change the property type to All.

This table shows the available thermodynamic properties:

Property Property

Availability Free energy

Constant pressure heat capacity Enthalpy

Heat capacity ratio Fugacity coefficient

Constant volume heat capacity Fugacity coefficient pressurecorrection

Free energy departure Vapor pressure †

Free energy departure pressurecorrection

Density

Enthalpy departure Entropy

Enthalpy departure pressurecorrection

Volume

Enthalpy of vaporization † Sonic velocity

Entropy departure

† Ideal and activity coefficient property methods only


This table shows the available transport properties:

Property Property

Thermal conductivity Surface tension

Viscosity

Optionally you can specify the units for the selected property in theUnits list. If you do not specify the units, they will be determinedby the output results Units-set specified on the SetupSpecifications Global sheet.

4 Select the phase(s) for which you want the property to bereported, by clicking one or more of the Phase check boxes:Vapor, Liquid or Solid. Liquid is the default. Not all phases arevalid for all properties. For a list of valid phases for eachproperty, see Aspen Properties Physical Property Data,chapter 4.

5 Choose components by selecting one or more from theAvailable Components list, and clicking the right arrow buttonto move them to the Selected Components list.

6 When finished, click Go to generate the results.

– or –

Click Save As Form to save the interactive Property Analysisyou have created to forms within the Properties Analysissection of the Data Browser menu. Saving an interactiveProperty Analysis as forms, allows you to preserve the inputand results of this Property Analysis to view or modify at alater time. For more information on using forms to createProperty Analyses, see Creating A Property Analysis UsingForms.

Aspen Properties calculates the property at the temperaturevalues you specify. Results appear in a form window and aplot. The plot displays results for all components you select.

You can generate common phase diagrams for binary systems to:

• Check the validity of data and parameter values

• Assess the degree of nonideality

• Check for existence of azeotropes

• Check for existence of two liquid phases

• Check quality of extrapolation of the model

To generate properties for binary systems use the Analysis Binarycommands. To do this:

1 Ensure your Setup, Components, and Properties specificationsare complete.

Properties for BinarySystems


2 From the Tools menu, click Analysis, then Binary.

3 On the Binary Analysis dialog box, choose the type of Analysisin the Analysis Type list box:

Use analysis type To tabulate

Txy Temperature (T) versus liquid (x) and vapor (y)compositions at given pressures

Pxy Pressure (P) versus liquid (x) and vapor (y)compositions at given temperatures

Gibbs energy ofmixing

Gibbs energy of mixing versus liquidcompositions at given temperatures and pressures.Used to detect the formation of two liquid phases.

For all three types of Binary Analysis, you can accept the defaultsettings or specify the following information:

Item Information

Components Two are required. Use the Component 1 andComponent 2 lists to choose the pair ofcomponents you wish to study. Only conventionalcomponents that are not solids or ions are allowed.Defaults are the first two conventionalcomponents listed on the ComponentsSpecifications Selection sheet.

Composition basis -Mole fraction or massfraction

The default is mole fraction.

Compositioncomponent

This designates which component’s composition isvaried to generate the results. The default is thecomponent selected as Component 1.

Composition - rangeor list

To determine at what compositions AspenProperties will perform its calculations, you canspecify a composition range or a composition list.The default is the full composition range betweenpure component 1 and pure component 2. You caneither modify the default composition range, orchange to a composition list, and specify a list ofdiscreet compositions.

Number of points togenerate

The default is 41 points. You can modify thenumber of points, or specify an increment ofcomposition. Note that this only applies whenusing a composition range.

Property Method,Henry Components,Chemistry ID, andCalculation approach

Defaults are obtained from the PropertiesSpecifications Global sheet. For electrolytesystems, you should use the apparent componentsapproach.

The remaining specifications for an interactive Binary Analysisdepend on the Analysis type.


To complete the specifications for a Txy type Binary Analysis, youcan either modify the following specifications or accept thedefaults.

For You can specify The default is

ValidPhases

Rigorous Vapor-Liquid, Vapor-Liquid-Liquid, or Vapor-Liquid-FreeWatercalculations

Vapor-Liquid

Pressure(s) You may specify a single pressure, ormultiple pressures by entering a list ofvalues, or by giving a range of values. If youchoose to specify a range of values, youmust enter number of points or an incrementsize.

A singlepressure of 1atm

When finished, you can simply click the Go button to generate theTxy diagram, or you can first click the Save As Form button tosave the interactive Property Analysis you have created, to formswithin the Properties Analysis section of the Data Browser menu.

Saving an interactive Property Analysis as forms allows you topreserve the input and results of this Property Analysis to view ormodify at a later time. For more information on using forms tocreate Property Analyses, see Generating Property Analyses UsingForms, later this chapter.

Aspen Properties displays the results in tabular form in a formwindow and as a plot. If you specify more than one pressure, Txydiagrams for all the pressures appear on a single plot. In addition tothe Txy diagram, you can display other plots from the Txy analysisresults using the Plot Wizard. The following plots are available:

Type of Plot Description

TXY Temperature versus liquid and vapor composition

TX Temperature versus liquid composition

YX Vapor versus liquid composition

Gamma Liquid activity coefficients of both components versusliquid composition

KVL K-values of both components versus liquid composition

To display these plots:

1 On the Binary Analysis Results window containing the tabulardata, click the Plot Wizard button.

2 On the Plot Wizard Step 1 window, click Next.

3 On the Plot Wizard Step 2 window, click the plot type youwant.

Completing theSpecifications for TxyBinary Analysis

Displaying Plots from TxyAnalysis


4 To accept default plot settings, click Finish to generate the plot.Otherwise, click Next to enter additional settings and followthe remaining steps.

5 On the Plot Wizard Step 3 window, in the Component to Plotlist box choose a component for which compositions will bedisplayed. If applicable, specify units for the plot variables.

6 Click Finish to accept defaults for the remaining plot settingsand generate the plot.

– or –

Click Next to enter additional settings.

7 On the Plot Wizard Step 4 window, you can modify thedefaults for plot title, axis titles, display options, grid or linetype.

8 Click Finish to generate the plot.

To complete the specifications for a Pxy type Binary Analysis, youcan either modify the following specifications or accept thedefaults:

For You can specify The default is

Valid Phases Rigorous Vapor-Liquid, Vapor-Liquid-Liquid, or Vapor-Liquid-FreeWatercalculations

Vapor-Liquid

Temperature(s) More than one temperature by enteringa list of values, or by giving a range ofvalues.

If you choose to specify a range ofvalues, you must enter number of pointsor an increment size.

A singletemperature of25°C

When finished, click Go to generate the Pxy diagram, or click SaveAs Form to save the interactive Property Analysis to forms withinthe Data Browser.

Saving an interactive Property Analysis as forms enables you topreserve the input and results of this Property Analysis to view ormodify at a later time.

For more information on using forms to create Property Analyses,see Generating Property Analyses Using Forms.

Aspen Properties displays the results in tabular form in a formwindow and as a plot. If you specify more than one temperature,Pxy diagrams for all the temperatures appear on a single plot.

In addition to the Pxy diagram, you can display other plots fromthe Pxy analysis results using the Plot Wizard. The following plotsare available:

Completing theSpecifications for PxyBinary Analysis


Type of Plot Description

PXY Pressure versus liquid and vapor composition

PX Pressure versus liquid composition

YX Vapor versus liquid composition

Gamma Liquid activity coefficients of both components versusliquid composition

KVL K-values of both components versus liquid composition

To display Pxy plots:

1 On the Binary Analysis Results window containing the tabulardata, click the Plot Wizard button. The results window isbehind the plot window.

2 On the Plot Wizard Step 1 window, click Next.

3 On the Plot Wizard Step 2 window, click the plot type youwant.

4 To accept default plot settings, click Finish to generate the plot.Otherwise, click Next to enter additional settings.

5 On the Plot Wizard window, in the Component to Plot list boxchoose a component for which compositions will be displayed.If applicable, specify units for the resulting plot.

6 Click Finish to accept defaults for the remaining plot settingsand generate the plot.

– or –

Click Next to enter additional settings.

7 On the Plot Wizard Step 4 window, you can modify thedefaults for plot title, axis titles, display options, grid type ormarker size. You can also specify whether you want the plot tobe automatically updated when new results are available.

8 Click Finish to generate the plot.

To complete the specifications for a Gibbs Energy of Mixing typeBinary Analysis, you can either modify the followingspecifications or accept the defaults.

Item Information

Units of Gibbsenergy

If you do not specify the units, they will be determinedby the Units-set specified on the Setup SpecificationsGlobal sheet.

Pressure The default is 1 atm

Temperature(s) The default is 25°C. You can specify more than onetemperature, by entering a list of temperatures, or youcan specify a range of temperatures and a number ofpoints or an increment size.

Displaying Plots from PxyAnalysis

Completing theSpecifications for GibbsEnergy of Mixing


When finished, click Go to generate the Gibbs energy of mixingversus x diagram, or click Save As Form to save your interactiveProperty Analysis to forms within the Data Browser.

Saving an interactive Property Analysis as forms enables you topreserve the input and results of this Property Analysis to view ormodify at a later time.

For more information on using forms to create Property Analyses,see Generating Property Analyses Using Forms.

Aspen Properties displays the results in tabular form in a formwindow and as a plot. If you specify more than one temperature,Gibbs energy of mixing diagrams for all the temperatures appearon a single plot.

Residue Curves (or maps) plot the composition trajectories of aternary mixture undergoing distillation at total reflux. You can usethem to visualize the presence of azeotropes and the constraintsazeotropes impose on the degree of separation.

Use Residue Curves to predict feasible splits, select entrainers, andanalyze potential column operability problems.

Use Residue Curves with nonideal chemical systems, and propertymethods that represent such systems. Examples are activity-coefficient-based property methods, such as NRTL, Wilson,UNIQUAC, and UNIFAC.

Warning: Do not use electrolyte property methods.

To generate Residue Curves using the interactive Analysis Residuecommands:

1 Make sure your Setup, Components, and Propertiesspecifications are complete.

2 From the Tools menu, point to Analysis, then Residue.

Residue Curves

Generating ResidueCurves


3 On the Residue Curves dialog box, Aspen Properties fills indefaults for all the required information. You can accept thedefaults, or make changes to any of the following information:

Item Information

Components Three are required. Use the Component 1, Component 2,and Component 3 lists to choose the three componentsyou wish to study. Only conventional components thatare not solids or ions are allowed. Defaults are the firstthree conventional components listed on theComponents Specifications Selection sheet.

Pressure The default is 1 atm

Valid Phases You can specify rigorous two phase (Vapor-Liquid) orthree phase (Vapor-Liquid-Liquid) calculations. Thedefault is Vapor-Liquid.

Number ofcurves

You can select 3-5 Curves, 10-15 Curves, or 15-20Curves.

Propertyoptions

Defaults are obtained from the Properties SpecificationsGlobal sheet. For electrolyte systems, Aspen Propertiesuses the apparent components approach.

4 When finished, click Go to generate the residue curves, or firstclick the Save As Form button to save your interactive PropertyAnalysis to forms within the Data Browser.

Saving an interactive Property Analysis as forms enables youto preserve the input and results of this Property Analysis toview or modify at a later time.

Aspen Properties displays the results in tabular form, in a formwindow and as a triangular plot.

Generating Property Analyses UsingFormsIn addition to the many tables and plots available throughinteractive Property Analysis, generating Property Analyses usingforms provides the most flexibility because it:

• Generates tables of physical property values usingspecifications you enter on the Properties Analysis forms

• Allows you to report and study any property that you define inProperty Sets

In general, you should only use manual Property Analysis whenyou need functionality that is not available within the simplerinteractive Analysis commands.


The following Property Analyses types are available using forms:

Property AnalysisType

For

Pure Evaluation of pure component properties as afunction of temperature and pressure

Binary Generating common phase diagrams for binarysystems, such as Txy, Pxy, or Gibbs energy ofmixing curves

Generic Property evaluations for multi-phase mixtures fromflash calculations, or single-phase mixtures withoutflash calculations

PT-Envelope Pressure-temperature envelopes and properties alonga constant vapor fraction line

Residue Generating residue curve maps which plot thecomposition trajectories of a ternary mixtureundergoing distillation at total reflux

You cannot create Pure and Binary analyses using forms. Youmust use the interactive Analysis commands for these analysistypes because the appropriate property sets are definedautomatically. You can modify these analysis types using forms,but you should not modify the prop-sets created by the interactiveAnalysis because the Plot Wizard may not produce the correctplots.

Unlike the interactive method for using Property Analysis, whengenerating Analyses from forms, you must run the calculation togenerate results.

To manually create a Property Analysis using forms:

1 Make sure your Setup, Components, and Propertiesspecifications are complete.


3 From the left pane of the Data Browser menu, click theAnalysis folder.

4 On the Properties Analysis Object Manager, click New.

5 On the Create New ID dialog box, select the type of Analysisyou want to create in the Select Type list.

6 Enter an ID for the new Analysis, or accept the default ID.

7 Click OK.The remaining specifications for using forms to generate aProperty Analysis depend on the Analysis type. The followingsections provide instructions for specifying each type ofAnalysis.

Creating A PropertyAnalysis UsingForms


When creating Property Analyses on forms, there are three types:

Property AnalysisType

For

Generic Property evaluations for multi-phase mixtures fromflash calculations, or single-phase mixtures withoutflash calculations

PT-Envelope Pressure-temperature envelopes and properties alonga constant vapor fraction line

Residue Generating residue curve maps which plot thecomposition trajectories of a ternary mixtureundergoing distillation at total reflux

You must use the interactive Analysis commands to define youranalysis, save the specifications as forms using the Save As Formbutton, then edit the form to add additional specifications. Useforms to modify pure component Property Analyses only whenyou need flexibility not afforded by the simpler interactiveAnalysis commands (for example results at multiple pressures).

You must use the interactive Analysis commands to define youranalysis, save the specifications as forms using the Save As Formbutton, then edit the form to add additional specifications.

Use the Property Analysis Generic form to generate tables ofproperties of either:

• Multi-phase mixtures (for example, vapor and liquid) resultingfrom flash calculations

• Single-phase mixtures without flash calculations

The generic type of Property Analysis is the most flexible.

To generate a generic Property Analysis using forms:

1 On the System sheet of the Properties Analysis Generic Inputform, click one of the options in the Generate frame to specifywhether you want to generate properties at points along a flashcurve for a multi-phase mixture resulting from flashcalculations, or at points for single-phase mixtures withoutflash calculations.

Click either Points Along a Flash Curve or Point(s) WithoutFlash.

2 If you choose to generate points along a flash curve, specify thevalid phases for flash calculations in the Valid Phases list.Choices are Vapor-Liquid, Vapor-Liquid-Liquid, or Vapor-Liquid-FreeWater. The default is Vapor-Liquid.

3 In the System section, enter the flowrates of your system. Youcan enter the component flow rates in the mole, mass or

Pure

Binary

Generic


standard liquid volume basis. To exclude a component from thecalculation, leave the Flow field blank.

4 Click the Variable sheet.

5 On the Variable sheet, specify the independent variables andtheir values to be used in calculations.

Notes:You must either vary or specify on this form two oftemperature, pressure, and vapor fraction. For adjustedvariables, specify the variable and component on this sheet. Fora given variable, click the Range/List button to specify either:

• A list of values– or –

• Upper and lower limits for the variable and either thenumber of points or the increment size.

If a mole, mass, or standard volume fraction is varied, no othertype of composition variable can be varied. For example, if amole fraction is varied, a mass fraction cannot also be varied.

6 Click the Tabulate sheet.

On the Tabulate sheet, specify the Property Set(s) that containproperties you want to tabulate. To add a Property Set to theSelected Prop-Sets list, select it from the Available Prop-Setslist, and click the right arrow button. To select all availableProperty Sets, click the double right arrow button. Use the leftarrow buttons to remove items from the Selected Prop-Sets list.To create a new Property Set, in the Available Prop-Sets areaclick right mouse, then select New. Optionally you can clickthe Table Specifications button to enter a heading, change theprecision of the results, or specify the width of the tablesgenerated in the report file.

Further optional specifications include:

• Using the Properties sheet to change default propertymethods used to generate the generic Property Analysis.

• Using the Diagnostics sheet to set how much informationyou receive about warnings and errors from calculations.

Results for the generic Analysis can be viewed on the PropertiesAnalysis Generic Results form. For more information on Analysisresults see Examining Property Analysis Results this chapter.


Use the PT-Envelope Property Analysis type to generate pressure-temperature envelopes. These tables are parametric, consisting ofone curve for each vapor fraction, through the critical point, and itscomplementary vapor fraction. For example, the complementarybranch for a vapor fraction of 0.75 is 0.25.

You can generate PT-Envelopes using any property method exceptelectrolyte property methods (for example, ELECNRTL).However, PT-Envelopes generated from activity coefficient-basedand other non-equation-of-state property methods will not passthrough the critical point. Instead there will be separate curves foreach vapor fraction and its complementary branch.

To generate a PT-Envelope using forms:

1 On the System sheet of the Properties Analysis PTEnvelopeInput form, enter the flow rates of your system.

2 Click the Envelope sheet. By default this sheet is alreadycomplete.

3 On the Envelope sheet, specify the vapor fractions for whichtables will be generated. By default, Aspen Propertiesgenerates the dew and bubble point curves (vapor fraction = 1and 0, respectively.) You can specify additional vaporfractions. Aspen Properties generates one curve for each vaporfraction, through the critical point, and its complementaryvapor fraction. For example, if you specify a vapor fraction of0.25, Aspen Properties will generate one curve for the 0.25 and0.75 vapor fraction branches.

You can also specify these options:

• Temperature or pressure of the first point

• Maximum number of points

• Termination point

Further optional specifications include:

• Using the Tabulate sheet to specify properties to calculate inaddition to the default temperature and pressure tabulations.Specify any additional properties by adding Property Set IDs tothe Selected Prop-Sets list (see Chapter 14). You can also clickthe Table Specifications button to enter a heading, change theprecision of the results, or specify the width of the tablesgenerated in the Report file.

• Using the Properties sheet to change default property methodsused to generate the PT envelope.

• Using the Diagnostics sheet to set how much information youreceive about warnings and errors from calculations.

Pressure-TemperatureEnvelopes


Results for the PT-Envelope can be viewed on the PropertiesAnalysis PT-Envelope Results form. For more information onAnalysis results see Examining Property Analysis Results thischapter.

Residue Curves (or maps) plot the composition trajectories of aternary mixture undergoing distillation at total reflux. You can usethem to visualize the presence of azeotropes and the constraintsazeotropes impose on the degree of separation. Use ResidueCurves to predict feasible splits, select entrainers, and analyzepotential column operability problems (Doherty, 1978 andWahnschaft, 1992).

Use Residue Curves with nonideal chemical systems, and PropertyMethods that represent such systems. Examples are activity-coefficient-based Property Methods, such as NRTL, Wilson,UNIQUAC, and UNIFAC.

Warning: Do not use electrolyte property methods.

To generate a Residue Curve using forms:

1 On the System sheet of the Properties Analysis Residue Inputform, specify:

• Components for the ternary mixture you want to analyze,using the Component 1, Component 2, and Component 3list boxes.

• System pressure using the Pressure field. The default is 1atm.

• Whether you want Aspen Properties to perform rigoroustwo-phase or three-phase calculations. Choose eitherVapor-Liquid or Vapor-Liquid-Liquid in the Valid Phaseslist. The default is Vapor-Liquid.

• Number of curves to be generated. Choose either 3-5Curves, 10-15 Curves, or 15-20 Curves. Note that morecurves require more calculation time. The default is 10-15curves.

Optional specifications include:

• Using the Properties sheet to change default property methodsused to generate the Residue Curve.

• Using the Diagnostics sheet to set how much information youreceive about warnings and errors from calculations.

Results for the Residue Curve can be viewed on the PropertiesAnalysis Residue Results form.

Residue Curves


Examining Property Analysis ResultsTo examine Property Analysis results:

1 From the Data menu, select Properties.

2 From the left pane of the Data Browser menu, double-click theAnalysis folder.

3 Double-click the folder for the Property Analysis you wish toexamine.

4 Click the Results folder.

ReferencesDoherty, M.F. and Perins, J.D., Chem. Eng. Sci., (1978), Vol. 33,p. 281

Wahnschaft, O., "The Product Composition Regions of Single-feedAzeotropic Distillation Columns," Ind. Eng. Chem. Res., (1992),Vol. 31, pp. 2345-2362.

Aspen Properties 11.1 User Guide Estimating Property Parameters • 16-1

C H A P T E R 16

Estimating Property Parameters

OverviewAspen Properties stores physical property parameters in databanksfor a large number of components. If a required parameter is not inany Aspen Properties databank, it can be:

• Entered directly

• Estimated using Property Estimation

• Regressed from experimental data using Data Regression

About Property EstimationThis topic includes the following information about estimatingparameters using Property Estimation:

• Property parameters Aspen Properties can estimate

• Defining molecular structure

• Estimating parameters

• Using experimental data to improve estimated parameters

• Comparing estimated parameters for components

• Examining parameter estimation results

Aspen Properties estimates the required parameters before itperforms other calculations, such as property analysis. If you wantAspen Properties to perform property estimation without makingother calculation, use the Tools menu and click on Estimation.You must uncheck this option to be able to perform propertyanalysis or data regression.

It is important to understand which parameters will be used if aparameter is available from multiple sources.

16-2 • Estimating Property Parameters Aspen Properties 11.1 User Guide

If you select Estimate All Missing Parameters on the EstimationInput form, Aspen Properties will estimate and use all missingparameters that are required in the calculations. Parameters that areestimated, but are not missing, will not be used in the calculations.

If you selectively specify the estimation of an individual parameterthat is required by the calculation, this estimated parameter will beused regardless of whether another value is available in a databank,or on a Properties Parameters input form.

What Property Parameters CanAspen Properties Estimate?Property Estimation in Aspen Properties can estimate many of theproperty parameters required by physical property models,including:

• Pure component thermodynamic and transport property modelparameters

• Binary parameters for the Wilson, NRTL, and UNIQUACactivity coefficient models

The following tables list the property parameters Aspen Propertiescan estimate.

Property Names and Estimation Methods for Pure Component Constants

Description Parameter Method Information Required †

Molecular weight MW FORMULA Structure

Normal boiling point TB JOBACKOGATA-TSUCHIDAGANIMANI

StructureStructureStructureTC, PC, Vapor pressure data

Critical temperature TC JOBACKLYDERSENFEDORSAMBROSESIMPLEGANIMANI

Structure, TBStructure, TBStructureStructure, TBMW, TBStructureVapor pressure data

Critical pressure PC JOBACKLYDERSENAMBROSEGANI

StructureStructure, MWStructure, MWStructure



Critical volume VC JOBACKLYDERSENAMBROSERIEDELFEDORSGANI

StructureStructureStructureTB, TC, PCStructureStructure

Critical compressibilityfactor

ZC DEFINITION TC, PC, VC

Standard heat offormation

DHFORM BENSONJOBACKBENSONR8GANI

StructureStructureStructureStructure

Standard Gibbs freeenergy of formation

DGFORM JOBACKBENSONGANI

StructureStructureStructure

Acentric factor OMEGA DEFINITIONLEE-KESLER

TC, PC, PLTB, TC, PC

Solubility parameter DELTA DEFINITION TB, TC, PC, DHVL, VL

UNIQUAC R UNIQUAC R BONDI Structure

UNIQUAC Q UNIQUAC Q BONDI Structure

Parachor PARC PARACHOR Structure

Solid enthalpy offormation at 25 C

DHSFRM MOSTAFA Structure

Solid Gibbs energy offormation at 25 C

DGSFRM MOSTAFA Structure

Aqueous infinite dilutionGibbs energy offormation for theHelgeson model

DGAQHG AQU-DATATHERMOAQU-EST1AQU-EST2

DGAQFMDGAQFM, S025CDGAQFMS025C

Aqueous infinite dilutionenthalpy of formation forthe Helgeson model

DHAQHG AQU-DATATHERMOAQU-EST1AQU-EST2

DGAQFMDGAQFM, S025CDGAQFMS025C

Entropy at 25 C for theHelgeson model

S25HG AQU-DATATHERMOAQU-EST1AQU-EST2

S025CDGAQFM, DHAQFMDGAQFMDHAQFM

Helgeson OMEGA heatcapacity coefficient

OMEGHG HELGESON S25HG, CHARGE

† Structure indicates that molecular structure or functional groupsmust be defined using the Properties Molecular Structure forms.When another parameter is required, such as TB, it can come froma databank or from another estimation method. Or you can enter iton a Properties Parameters form.


Property Names and Estimation Methods for Temperature-DependentProperties


Ideal gas heat capacity CPIG DATABENSONJOBACKBENSONR8

Ideal gas heat capacity dataStructureStructureStructure

Vapor pressure PL DATARIEDELLI-MAMANI

Vapor pressure dataTB, TC, PCStructure, TBTC, PC, Vapor pressure data

Enthalpy of vaporization DHVL DATADEFINITIONVETEREGANIDUCROSLI-MA

Heat of vaporization dataTC, PC, PLMW, TBStructureStructureStructure, TB

Liquid molar volume VL DATAGUNN-YAMADALEBAS

Liquid molar volume dataTC, PC, OMEGAStructure

Liquid viscosity MUL DATAORRICK-ERBARLETSOU-STIEL

Liquid viscosity dataStructure, MW, VL, TC, PCMW, TC, PC, OMEGA

Vapor viscosity MUV DATAREICHENBERG

Vapor viscosity dataStructure, MW, TC, PC

Liquid thermalconductivity

KL DATASATO-RIEDEL

Liquid thermal conductivity dataMW, TB, TC

Vapor thermalconductivity

KV DATA Vapor thermal conductivity data

Surface tension SIGMA DATABROCK-BIRDMCLEOD-SUGDEN

Surface tension dataTB, TC, PCTB, TC, PC, VL, PARC

Solid heat capacity CPS DATAMOSTAFA

Solid heat capacity dataStructure

Helgeson C heat capacitycoefficient

CHGPAR HG-AQUHG-CRISHG-EST

OMEGHG, CPAQ0OMEGHG, S25HG, CHARGE, IONTYPOMEGHG, S25HG

Liquid heat capacity CPL DATARUZICKA

Liquid heat capacity dataStructure

† Structure indicates that molecular structure or functional groupsmust be defined using the Properties Molecular Structure forms.Data indicates that correlation parameters are determined directlyfrom experimental data you enter on Properties Data Pure-Compforms. When another parameter is required, such as TB, it cancome from a databank or from another estimation method. Or youcan enter it on a Properties Parameters form.


Aspen Properties estimates missing binary parameters only if yourequest them on the Properties Estimation Input Binary sheet. Ifinfinite dilution activity coefficients are estimated or supplied onthe Properties Data Mixture form at only one temperature, then theparameters in brackets [ ] are set to zero.

Property Names and Estimation Methods for Binary Parameters


Wilson parameters WILSON/2[WILSON/1]

DATAUNIFACUNIF-LLUNIF- LBYUNIF- DMDUNIF-R4

Infinite dilution activity coefficient dataStructureStructureStructureStructureStructure

NRTL parameters NRTL/2[NRTL/1]


Infinite dilution activity coefficient dataStructureStructureStructureStructureStructure

UNIQUAC parameters UNIQ/2[UNIQ/1]


Infinite dilution activity coefficient dataStructure, GMUQR, GMUQQStructure, GMUQR, GMUQQStructure, GMUQR, GMUQQStructure, GMUQR, GMUQQStructure, GMUQR, GMUQQ

† Structure indicates that molecular structure or functional groupsmust be defined using the Properties Molecular Structure forms.Data indicates that correlation parameters are determined directlyfrom experimental data you enter on Properties Data Mixtureforms. When another parameter is required, such as GMUQR, itcan come from a databank or from another estimation method. Oryou can enter it on a Properties Parameters form.

Property Names and Estimation Methods for UNIFAC Group Parameters


UNIFAC R UNIFACR BONDI Structure

UNIFAC Q UNIFACQ BONDI Structure

Lyngby UNIFAC R UNIFLR BONDI Structure

Lyngby UNIFAC Q UNIFLQ BONDI Structure

Dortmund UNIFAC R UNIFDR BONDI Structure

Dortmund UNIFAC Q UNIFDQ BONDI Structure

† Structure indicates that molecular structure or functional groupsmust be defined using the Properties Molecular Structure forms.


Required Information for ParameterEstimationThe minimum information required for parameter estimation is:

• Normal boiling point temperature (TB)

• Molecular weight (MW)

• Molecular structure, preferably entered using the Generalmethod

Property Estimation uses normal boiling point and molecularweight to estimate many parameters. You can greatly reduce thepropagation of errors in estimating other parameters by using theexperimental value of TB. If you do not supply TB and MW butyou enter the general molecular structure, Property Estimation canestimate TB and MW.

To obtain the best possible estimates for all parameters, enter allthe experimental data that is available.

Defining Molecular Structure Usingthe General MethodWhen you use the general method to describe the atoms and bondsin a compound, Aspen Properties automatically generates therequired functional groups for the estimation methods used in aparticular run.

To use the general method:

1 Sketch the structure of the molecule on paper.

2 Assign a number to each atom, omitting hydrogen. Thenumbers must be consecutive, starting from 1.


4 In the left pane of the Data Browser, click Molecular Structure.

5 From the Molecular Structure Object Manager, select acomponent ID for which you want to specify the molecularstructure, then click Edit.

On the General sheet, define the molecule by its connectivity, onepair of atoms at a time.


In this field Enter

Number Unique number identifying an atom in the molecule.This should be the atom number that you assigned inyour preliminary drawing.

Type Atom type (for example, carbon or oxygen)

Bond type Type of bond that connects a pair of atoms (for example,single or double)

Atom numbers and atom types appear on the correspondence list atthe bottom of the form.

Note: For ring compounds, make sure you connect the last pair ofatoms to form a ring.

When you enter an existing atom number, Aspen Propertiesdisplays the atom type (except for the first pair of atoms). You canomit specifying values in the Number and Type fields for the firstatom of a pair. Aspen Properties will automatically use the atomnumber and type of the second atom for the previously enteredpair. Enter a number for the second atom of the current pair.

You can use the following bond types to simplify the task ofentering the structure of common ring compounds and saturatedhydrocarbons:

Special Bond Type Description

Benzene ring Benzene ring

Sat. 5-member ring Saturated 5-member ring



Sat. hydrocarbon chain Saturated hydrocarbon chain

When you use these special bond types, the atom numbersassigned to the members of the carbon ring or carbon chain mustbe consecutive.

Defining Molecular Structure UsingMethod-Specific Functional GroupsUse the Properties Molecular Structure Functional Group sheet toenter method-specific functional groups. For each group-contribution method, specify:

• Functional groups

• Number of times each group occurs in the compound

Atoms Numbers andTypes


Functional groups are defined and numbered differently for eachmethod. For functional group definitions, browse through theGroup Number list. The prompts describe each group number.

You can enter any number of pairs for group numbers and numberof occurrences, with one exception. For the UNIFAC, UNIF-LL,UNIF-DMD, and UNIF-LBY methods the limit is 12.

To specify method specific functional groups:

1 Sketch the structure of the molecule on paper.


3 In the left pane of the Data Browser, click Molecular Structure.

4 From the Molecular Structure Object Manager, select acomponent ID for which you want to specify the molecularstructure, then click Edit.

5 Click the Functional Group sheet.

6 On the Functional Group sheet, select the estimation methodfrom the Method list box.

7 In the Group Number list, select a functional group for themethod, that represents a functional group contained in yourmolecule. The prompt area displays a description of thefunctional group.

8 Count the number of times this group occurs in the moleculeand enter that number in the Number of Occurrences field. Thedefault is one.

9 Repeat steps 7 and 8 until all functional groups in yourmolecule are represented with the appropriate number ofoccurrences.

Identifying Parameters to beEstimatedYou can use the Properties Estimation Input form to requestparameter estimation and to:

• Specify the properties and components for which parametersare to be estimated

• Select estimation methods

• Request estimation for parameters that are not missing

You must request estimation of missing parameters. AspenProperties estimates all missing required parameters using defaultmethods, unless you specify otherwise on the Input form.


To request parameter estimation:


2 In the left pane of the Data Browser Menu, select Estimationthen Input.

3 On the Setup sheet, specify one of the following Estimationoptions.

Option Estimates

Do not estimate anyparameters

Nothing. This is the default.

Estimate all missingparameters

All missing required parameters and anyparameters you request on the PureComponent, T-Dependent, Binary, andUNIFAC Group sheets

Estimate only the selectedparameters

Only the types of parameters you specify onthe Setup sheet. Specific estimations mustbe specified on the sheets identified by yourparameter types selection on this sheet.

The Estimate All Missing Parameters option is stronglyrecommended unless you:

• Know exactly what parameters are missing and want toestimate only those parameters

• Want to evaluate the estimation methods only for certainparameters

4 If you selected Estimate Only the Selected Parameters, specifythe type(s) of parameters to estimate by checking theappropriate checkboxes. Go to the appropriate sheet to specifythe desired parameters and methods.

You must supply all information required to estimate theparameters.

5 If you selected Estimate All Missing Parameters, you canoverride default estimation methods. Go to the appropriatesheet to specify parameters and methods for the different typesof parameters.

Use these sheets to select parameters and methods:

Sheet What is Specified

Pure Component Parameter names and estimation methods for purecomponent constants

T-Dependent Parameter names and estimation methods fortemperature-dependent parameters

Binary Parameter names and estimation methods for binaryparameters

UNIFAC Group Parameter names for UNIFAC group parameters


If you manually request the estimation of specific parameters usingthe sheets in the table above, these estimated values are usedpreferentially over any values available in a databank or on aProperties Parameters form.

You can specify more than one estimation method for a parameter.This allows you to compare the estimates predicted by differentmethods.

When you specify multiple estimation methods for a parameter, thecalculation uses the value estimated by the first estimation methodselected.

Use the Estimation Input Pure Component sheet to requestestimation of pure component constants, such as criticaltemperature (TC).

To request estimation of a pure component constant:

1 From the Data menu, click Properties

2 In the left pane of the Data Browser Menu, select Estimation,then Input.

3 On the Setup sheet, choose estimation options. For moreinformation, see Identifying Parameters to be Estimated.

4 Click the Pure Component sheet.

5 On the Pure Component sheet, select a parameter you want toestimate using the Parameter list box.

6 In the Component list box, select the component for which youwant to estimate the selected parameter. If you want to estimatethe chosen parameter for multiple components, you maycontinue to select additional components individually, or youmay select All to estimate the parameter for all components.

7 In the Method list box for each selected component, choose theestimation method you want to use. You can specify more thanone method.

8 To request estimation of additional pure componentparameters, select a different parameter in the Parameter listbox, and repeat steps 6 and 7.

If you specify more than one method, only the value estimated bythe first method is used. Results for all the methods specified aredisplayed on the Estimation Results form. See ExaminingParameter Estimation Results .

The only reason for specifying more than one method is toevaluate the accuracy of methods used in estimating a givenparameter. See Comparing Estimated Parameters to ExperimentalData .

Estimating PureComponentParameters


Use the Estimation Input T-Dependent sheet to request estimationof correlation parameters for temperature-dependent properties(such as parameters for the extended-Antoine vapor pressuremodel). Property Estimation uses estimation methods based ongroup contributions and corresponding-states theory. In addition,Property Estimation accepts experimental property versustemperature data and uses them to determine the correlationparameters by regression.

To request estimates of temperature-dependent properties:


2 In the left pane of the Data Browser, select Estimation, thenInput.


4 Click the T-Dependent sheet.

5 On the T-Dependent sheet, specify the property you want toestimate in the Property list box.

6 In the Component list box, select the component for which youwant to estimate the selected property. If you want to estimatethe chosen property for multiple components, you maycontinue to select additional components individually, or youmay select All to estimate the property for all components.

7 In the Method list box for each selected component, choose theestimation method you want to use. You can specify more thanone method for each property. To do this, list the componentagain, and choose a different method.

8 To request estimation of additional temperature dependentproperties, select a different property in the Property list box,and repeat steps 6 and 7.

If you specify more than one method for a component, only theestimated value of the first method is used. Results for all themethods specified are displayed on the Results form. SeeExamining Parameter Estimation Results .

The only reason for specifying more than one method is toevaluate the accuracy of methods used in estimating a givenproperty. See Comparing Estimated Parameters toExperimental Data .

9 If you want to restrict estimation to a temperature range, enterthe lower temperature limit in the Lower Temp. field, and enterthe upper temperature limit in the Upper Temp. field.

10 If you have experimental property versus temperature data,enter them on the Properties Data Pure-Comp form.

EstimatingTemperature-Dependent Properties


When you select Then Aspen Properties

DATA in the Methodfield

Uses the experimental data you enter on theProperties Data Pure-Comp form to determinethe correlation parameters by regression

DATA in the Methodfield, and specifyUpper Temp. andLower Temp.

Uses only the experimental data within thetemperature ranges you specify in the regression

A method other thanDATA

Uses the specified method to estimate theproperty over a range of temperatures (UpperTemp. and Lower Temp.), then determines thecorrelation parameters that best fit the estimateddata

A method other thanDATA and you checkthe Use Data check box

Combines the experimental data you enter onthe Properties Data Pure-Comp form with theestimated values using the method you specifiedto determine the best correlation parameters

If you combine the experimental data and estimated values (byselecting the Use Data check box), you can assign a weight tothe experimental data in the Weight field. The weight isrelative to 1.0 for estimated values.

Use the Estimation Binary Input sheet to request estimates ofbinary parameters, such as WILSON/1 and WILSON/2 for theWilson model. Aspen Properties estimates binary parameters usinginfinite-dilution activity coefficient data.

To request estimates of binary parameters:


2 In the left pane of the Data Browser Menu, click Estimationthen Input.


4 Click the Binary sheet.

5 On the Binary sheet, click New then specify the parameter youwant to estimate in the Parameter list box.

6 In the Method list box, choose the estimation method you wantto use. You can specify more than one method for eachparameter.

When Method is Then Aspen Properties uses

DATA The infinite dilution activity coefficient data youenter on the Properties Data Mixture form.

A method other thanDATA

The method to estimate infinite dilution activitycoefficients

Estimating BinaryParameters


7 In the Component i and Component j list boxes, specify twocomponents for which you want to estimate interactionparameters. If you want to estimate the chosen parameter formultiple component pairs, you may continue to selectadditional component pairs individually, or you may select Allto estimate the parameters for all component pairs.

8 In the Temp field, you can specify the temperature(s) of theinfinite-dilution activity coefficient data. The defaulttemperature is 25 °C. If you select DATA in the Method field,the default is all the data you entered on the Properties DataMixture form.

When you Aspen Properties estimates

Enter no temperaturevalue, or enter only onetemperature value

Only the second element of the parameter (forexample, WILSON/2 for Wilson)

Enter more than onetemperature value

Elements one and two of the parameter (forexample, WILSON/1, WILSON/2)

9 To request estimation of additional binary parameters, clickNew, then specify a different parameter in the Parameter listbox, and repeat steps 6, 7 and 8.

Use the Properties Estimation UNIFAC Group sheet to requestparameter estimation for UNIFAC functional groups. Groupparameters for all UNIFAC groups are built into Aspen Properties.You do not need to estimate them. The only time you need toestimate UNIFAC group parameters is when you define your ownUNIFAC functional groups.

If you define a new UNIFAC group on the Components UNIFAC-Groups form:

Use this sheet To

Properties MolecularStructure FunctionalGroup

Define the structure of the new UNIFAC groupusing the Bondi method

Properties EstimationInput UNIFAC Group

Estimate group parameters

To request parameter estimation for UNIFAC functional groups:


2 In the left pane of the Data Browser Menu, select Estimationthen Input.


4 Click the UNIFAC Group sheet.

Estimating UNIFACGroup Parameters


5 In the Parameter list box, specify the UNIFAC group parameteryou want to estimate.

6 In the Group ID fields, enter the UNIFAC Group IDs for whichyou want to estimate parameters.

UNIFAC group IDs must have been defined on theComponents UNIFAC-Groups form.

You can use any experimental property data available to improvethe quality of your parameter estimation. Whenever possible,supply experimental data to minimize the propagation of errors dueto the uncertainty of estimated values.

Temperature-dependent property data (such as vapor pressureversus temperature data) can be used directly to determinecorrelation parameters by regression. Infinite-dilution activitycoefficient data are used to estimate binary parameters.

Use this form To enter this type of property data

Properties ParametersPure Component Scalar

Scalar property constants, such as normalboiling point (TB) or critical temperature (TC).

Properties ParametersPure Component T-Dependent

Temperature-dependent correlation parameters,such as PLXANT for the extended Antoinevapor pressure model .

Properties Data PURE-COMP

Temperature-dependent property data, such asvapor pressure versus temperature points .

Properties DataMIXTURE

Infinite dilution activity coefficient data versustemperature for binary systems .

Use the Properties Data PURE-COMP form to enter temperature-dependent property data.

Enter the data as pairs of temperature and property values.

To enter temperature-dependent property data listed in the table :


2 In the left pane of the Data Browser, click the Data subfolder.

3 To create a new Data ID, on the Data Object Manager, clickNew.

4 In the Create New ID dialog box, enter an ID for the data, oraccept the default ID. Choose PURE-COMP from the SelectType list box, and click OK.

5 To modify an existing Data ID, select the ID from the DataObject Manager, and click Edit.

6 On the Setup sheet, select the category For Estimation, thenspecify the property for which you have data, in the Propertylist box.

Using ExperimentalData to ImproveEstimatedParameters

Using Temperature-Dependent Property Data


7 Select the component for which you have data, in theComponent list box.

8 If your data was measured at a constant temperature orpressure, you can enter this value in the Constant Temperatureor Pressure frame.

9 Click the Data sheet.

10 On the Data sheet, enter the experimental data in theappropriate columns. The first column in the data table, Usage,will be filled in automatically when you begin entering yourdata points.

The first row of the data table is filled in with default values ofstandard deviation. These standard deviations are not considered inProperty Estimation however. They are only used in DataRegression. The experimental data you enter can be used in threeways:

• By Data Regression, to obtain correlation parameters byregression.

• By Property Estimation, to obtain correlation parameters byregression.

• By Property Estimation, together with other estimated values,to obtain correlation parameters.

To use the experimental pure component property data to estimatetemperature-dependent property parameters:

1 Select the Properties Estimation Input T-Dependent sheet.

2 Select the property you wish to estimate in the Property listbox.


3 Specify the component then select DATA in the Method listbox.

You can combine experimental temperature-dependent propertydata with estimated data. For example, you can combineexperimental vapor pressure data with values estimated by theRiedel method. The combined data are then used to determine thebest set of PLXANT parameters. You can use this feature toextrapolate limited experimental data. For more information, seeEstimating Temperature-Dependent Properties.

Using Property Estimation is similar to using Data Regression toregress pure component temperature-dependent property data orinfinite-dilution activity coefficient data. However, with DataRegression you can:

• Mix VLE and pure component data

• Regress any parameter, such as an equation-of-state parameter

• Control which parameters in a correlation to regress

• Provide standard deviations (weightings) for individualvariables and data points

Use the Properties Data MIXTURE form to enter infinite-dilutionactivity coefficient (gamma infinity) data for binary systems.

To enter infinite-dilution activity coefficient data:


2 In the left pane of the Data Browser Menu, select the Datasubfolder.

3 To create a new Data ID, on the Data Object Manager, clickNew. On the Create New ID dialog box, enter an ID for thedata, or accept the default ID. Choose MIXTURE from theSelect Type list box, and click OK.

4 To modify an existing Data ID, select the ID from the DataObject Manager, and click Edit.

5 On the Setup sheet, select the category For Estimation in thecategory list box, then GAMINF in the Data Type list box.

6 Select the components for which you have data from theAvailable Components list, and use the right arrow button tomove the two components of interest to the SelectedComponents list.


8 On the Data sheet, enter the experimental data in theappropriate fields as described in the table below. The firstcolumn in the data table, Usage, will be filled in automaticallywhen you begin entering your data points.

Using Infinite DilutionActivity Coefficient Data


The first row of the data table is filled in with default values ofstandard deviation. These standard deviations are notconsidered in Property Estimation however. They are only usedin Data Regression.

Field Enter

TEMP1 Temperature corresponding to the infinite-dilution activitycoefficient of component 1 (GAMINF1)

GAMINF1 Infinite-dilution activity coefficient of component 1

TEMP2 Temperature corresponding to the infinite-dilution activitycoefficient of component 2 (GAMINF2)

GAMINF2 Infinite-dilution activity coefficient of component 2

If one infinite-dilution activity coefficient value is missing,leave both the TEMP and GAMINF fields blank.

To use the experimental infinite-dilution activity coefficient data toestimate binary parameters:

1 Select the Properties Estimation Input Binary sheet.

2 Click New then select the parameter you want to estimate inthe Parameter list box.

3 Select DATA in the Methods list box.

4 In the Component i and Component j fields, specify the twocomponents for which you have entered infinite-dilutionactivity coefficient data.

By default, all the infinite-dilution activity coefficient data are usedto determine the binary parameters. If you specify temperature(s)in the Temp field, only data at the specified temperature(s) areused.

Use the Properties Estimation Compare form to compare estimatedparameters to experimental data. You can also compare theestimated values of components to results for other components.This feature can help you select the best method for estimatingparameters for a nondatabank component when only limitedexperimental data is available.

To evaluate the accuracy of estimation methods used for aparameter and to select the best methods for estimating parametersfor a nondatabank component:

1 Identify databank components that are similar to thenondatabank component in terms of molecular structure orfunctional groups.

2 Request parameter estimation for these databank componentsusing all methods available on the Estimation Input form.

3 Use the Estimation Compare form to compare the estimatedparameters to the experimental data.

Comparing EstimatedParameters toExperimental Data


From the comparison you can determine the best method for eachparameter. The best methods for the databank components shouldalso be best for the nondatabank component.

To compare estimated parameters to experimental data:


2 In the left pane of the Data Browser Menu, double-click theEstimation subfolder.

3 Select the Compare form.

4 On the Compare Setup sheet, use the Components andUNIFAC Group IDs list boxes to enter components or groupsto be compared with experimental data.

To examine parameter estimation results:


2 In the left pane of the Data Browser Menu, double-click theEstimation subfolder.

3 Select the Results or the Compare Results form.

The Estimation Results form displays the estimated properties andparameters that you requested on the Estimation Input form.Estimated parameters are also placed on appropriate PropertiesParameters forms. The Compare Results form displayscomparisons between estimated and experimental data , asrequested on the Estimation Compare form. Comparisons betweencomponents are not displayed on the Compare Results form, theyare contained in the reports.

To view comparisons between components:

From the View menu, click Reports.

Using Estimated ParametersIf you estimate parameters, you can choose whether or not theresults are automatically written to Properties Parameters inputforms. See the following sections on Saving Estimation ResultsAutomatically.

If you select Estimate All Missing Parameters, Aspen Propertiesestimates and uses all missing parameters that are required in thecalculations. Aspen Properties does not estimate any parametersthat are not missing.

If you specifically request the estimation of an individualparameter, this estimated parameter will be used preferentiallyover any databank value, or any value entered on PropertiesParameters forms.

Examining ParameterEstimation Results


If you estimate parameters, by default the results are automaticallywritten to Properties Parameters input forms.

This means that when you are satisfied with your estimationresults, you can turn off Property Estimation because the estimatedparameters have been preserved on the Parameters forms for use insubsequent calculations.

To turn off Property Estimation:

• On the Setup sheet of the Properties Estimation Input form,check Do Not Estimate Any Parameters.

If you do not want the estimation results to be written to theParameters forms automatically:


2 Click the Component Data tab.

3 Clear the Copy Regression and Estimation Results ontoParameters Forms checkbox.

Saving EstimationResults Automatically

Not SavingEstimation ResultsAutomatically

Aspen Properties 11.1 User Guide Regressing Property Data • 17-1

C H A P T E R 17

Regressing Property Data

OverviewYou can use experimental property data to determine the physicalproperty model parameters you need for an Aspen Propertiescalculation.

The Aspen Properties Data Regression System fits parameters ofphysical property models to measured data for pure component ormulticomponent systems. You can enter almost any kind ofexperimental property data, such as:

• Vapor-liquid equilibrium

• Liquid-liquid equilibrium

• Density

• Heat capacity

• Activity coefficients

You can use Data Regression for all property models in AspenProperties, including electrolyte and user models.

This topic includes the following information about DataRegression:

• Setting up a regression

• Entering pure component, phase equilibrium, and mixture data

• Plotting experimental data

• Formulating a regression case

• Evaluating the accuracy of known model parameters

• Examining and plotting regression results

• Comparing results from several cases

• Retrieving data from DETHERM and the Internet

• Data regression example

17-2 • Regressing Property Data Aspen Properties 11.1 User Guide

Setting Up a RegressionTo set up a Data Regression:

1 Start Aspen Properties and create a new run from a Template.

2 Define components on the Components SpecificationsSelection sheet.

3 Select a property method on the Properties SpecificationsGlobal sheet.

4 Enter or estimate any supplemental property parameters on theProperties Parameters and Properties Estimation forms.

5 Enter experimental data on the Properties Data forms.

6 Select Regression from the Tools menu.

7 Specify the regression case on the Properties Regression form.See Formulating a Regression Case.

Use Next to guide you through these steps.

Selecting a Property MethodYou must select a property method that uses the property modelfor which you want to determine parameters.

For example, to fit UNIQUAC binary parameters, choose one ofthe following property methods:

• UNIQUAC

• UNIQ-HOC

• UNIQ-NTH

• UNIQ-RK

Choose the same property method you plan to use in propertycalculations or in the property package. For example, if you wantto use UNIQUAC with the Hayden-O’Connell vapor phaseassociation property method (UNIQ-HOC) in your subsequentcalculations, you must also use the UNIQ-HOC property method inperforming your data regression.

There is one important exception. Do not use property methodsending in -2 in Data Regression, even when fitting LLE data. Forexample, to determine parameters to use with the UNIQ-2 propertymethod, use the UNIQUAC property method during dataregression. The resultant UNIQUAC binary parameters can beused in the UNIQ-2 property method.


Entering Supplemental ParametersIf any component being regressed is not in the Aspen Propertiesdatabank, do one of the following:

• Enter the required parameters on Properties Parameters forms

• Estimate the parameters using the Properties Estimation forms

For example, suppose you are regressing binary VLE data usingthe WILSON property method and a component is not in thedatabank. You must enter or estimate the following parameters:Molecular weight(MW), critical temperature(Tc), criticalpressure(Pc), critical compressibility factor(Zc), heat ofvaporization(DHVLWT), Vapor pressure(PLXANT), and ideal gasheat capacity(CPIG).

You can also enter values of the parameters to be determined on aProperties Parameters form. Data Regression will use these valuesas initial guesses.

Fitting Pure Component DataTo fit pure component temperature-dependent property data, suchas vapor pressure data:

1 Use the Properties Data PURE-COMP form to enter theexperimental data as a function of temperature.

2 Use the Properties Regression Input form to specify theproperty method, experimental data, and parameters to beregressed.

Entering Pure Component DataUse the Properties Data PURE-COMP form to enter experimentaldata for pure component properties as a function of temperature.For example, you can enter vapor pressure versus temperaturedata.

To enter pure component data:


2 In the left pane of the Data Browser, click the Data folder.

3 To create a new Data ID, click New on the Data ObjectManager.

4 In the Create New ID dialog box, enter an ID or accept thedefault. Choose PURE-COMP in the Select Type list box, andclick OK.


5 To edit an existing ID, select the Data ID from the ObjectManger, and click Edit.

6 On the Setup sheet, select the type of property data in theProperty list box. Prompts describe each property. You canlimit the types of property data under the Property list box, byselecting a property category in the Category list box. Thedefault category is All.

7 In the Component list box, specify the component for whichyou have experimental data.

8 In the Temperature and Pressure fields, if active, specify aconstant temperature or pressure. A value entered in thesefields applies to all data points on the Data sheet, and simplifiesthe task of entering isothermal or isobaric data.


10 On the Data sheet, enter the experimental data in theappropriate columns.

11 Enter standard deviation values for the property data ifavailable or accept the system defaults

If you want Aspen Properties to ignore some data or standarddeviations that have already been entered, go to the Usage field,click on the row, and select Ignore. Aspen Properties will not usethe data point in any subsequent regressions.

Fitting Phase Equilibrium and MixtureDataTo fit phase equilibrium and mixture data, such as vapor-liquidequilibrium and mixture density data:

1 Use the Properties Data MIXTURE form to enter experimentaldata. See the following section.

2 Use the Properties Regression Input form to specify theproperty method, experimental data, and the binary or pairparameters to be regressed.

Entering Phase Equilibrium andMixture DataUse the Properties Data MIXTURE form to enter experimentaldata for phase equilibrium and mixture properties as a function oftemperature, pressure, and composition. For example, you canenter Txy vapor-liquid equilibrium(VLE) data for two components.


To enter phase equilibrium and mixture data:



3 To create a new Data ID, click New on the Data ObjectManager. In the Create New ID dialog box, enter an ID oraccept the default. Choose MIXTURE in the Select Type listbox, and click OK.


5 On the Setup sheet, choose the type of property data in theData Type list box, from the choices in Data Types Tables thatfollow. Prompts describe each property. You can limit thetypes of property data under the data Type list box, by selectinga property category in the Category list box. The defaultcategory is All.

6 Select the components from the Available Components list,and use the right arrow button to move them to the SelectedComponents list.

7 In the Temperature and Pressure fields, if active, specify aconstant temperature or pressure. A value entered in thesefields applies to all data points on the Data sheet.

8 In the Composition Basis list box, specify the basis of thecomposition data. You can enter composition data as molefraction, mass fraction, mole percent, or mass percent. Molefraction is the default.


10 On the Data sheet, enter the experimental data in theappropriate columns.

11 Enter standard deviations for the property data or accept thesystem defaults.

If you want Aspen Properties to ignore some data or standarddeviations that have already been entered, go to the Usage field,click on the row, and select Ignore. Aspen Properties will not usethe data point in any subsequent regressions.

Vapor-Liquid Equilibrium(VLE) Data

Select For this type of data

TXY Isobaric VLE

PXY Isothermal VLE

TPXY T-P-x-y VLE (x denotes liquid composition; y denotesvapor composition.)

ALPHA Relative volatility. Defined with respect to the firstcomponent listed on the Setup sheet.

Data Types


Liquid-Liquid Equilibrium(LLE) Data †


TXX T-x-x

PXX P-x-x

TPXX T-P-x-x

TPXXY †† T-P-x-x-y

† Use with property methods that can accurately represent twoliquid phases, such as the NRTL or UNIQUAC-based propertymethods; the ELECNRTL property method; or SR-POLAR,PRWS, PRMHV2, RKSWS, RKSMHV2, and PSRK equation-of-state property methods.

†† Vapor-liquid-liquid equilibrium data.

Mixture Property Data


CPLMX Liquid heat capacity

CPVMX Vapor heat capacity

CPSMX Solid heat capacity

GLXS Excess liquid Gibbs free energy

HLMX Liquid enthalpy

HLXS Excess liquid enthalpy

HVMX Vapor enthalpy

HSMX Solid enthalpy

KLMX Liquid thermal conductivity

KVMX Vapor thermal conductivity

KSMX Solid thermal conductivity

MULMX Liquid viscosity

MUVMX Vapor viscosity

RHOLMX Liquid mass density

RHOVMX Vapor mass density

RHOSMX Solid mass density

SIGLMX Liquid surface tension

USER-X User property versus liquid composition

USER-Y User property versus vapor composition

VLMX Liquid molar volume

VVMX Vapor molar volume

VSMX Solid molar volume


Partial Property Data (Data for Components in a Mixture)


DLMX Liquid diffusion coefficients

DVMX Vapor diffusion coefficients

GAMMA Liquid activity coefficients

GAMMAS Solid activity coefficients

HENRY Henry’s constants

KLL Liquid-liquid distribution coefficients

KVL Vapor-liquid K-values

USERI-X User partial property versus liquid composition

USERI-Y User partial property versus vapor composition

Data Types for Electrolyte Systems

Select For this typeof data

To

GAMMAM Mean ionicactivitycoefficient †

Determine parameters for the electrolyte activity coefficient model

HLMX Liquid molarenthalpy

Determine the temperature dependency of binary or pair parameters forthe activity coefficient model †

OSMOT Osmoticcoefficient

Determine parameters for the electrolyte activity coefficient model

PH pH Determine chemical equilibrium constants (use only the apparentcomponent approach)

TPX, or TX Salt solubility†††

Regress parameters for the electrolyte activity coefficient model andchemical equilibrium constants for precipitating salts. Obtain electrolyte-electrolyte pair parameters for the electrolyte NRTL model

TXY, PXY, orTPXY

Vapor liquidequilibrium

Regress electrolyte activity coefficient model parameters, Henry'sconstants, and chemical equilibrium constants

TXX, TPXX,or TPXXY

Liquid liquidequilibrium

Regress electrolyte activity coefficient model parameters and chemicalequilibrium constants

VLMX Liquid molarvolume

Determine parameters for the Clarke density model

† You can enter only the molality scale mean ionic activitycoefficient data of single electrolyte systems.

†† Use data at several temperatures to ensure accuraterepresentation of heat of mixing.

††† Enter at saturation, for single or mixed electrolyte solutions.You must specify the salt precipitation reactions on the ReactionsChemistry form.


Generating Binary VLE and LLE DataYou can generate VLE and LLE data for a two-component system,using a specified property method. Aspen Properties can then usethe generated data to regress parameters for another propertymethod. With this feature you can convert parameters betweendifferent property models.

For example, you can generate VLE data using the UNIFACpredictive property method, then use the generated data todetermine the binary parameters for the WILSON propertymethod.

To generate binary VLE and LLE data:



3 To create a new Data ID, click New on the Data ObjectManager.

4 In the Create New ID dialog box, enter an ID or accept thedefault. Choose MIXTURE in the Select Type list box, andclick OK.


6 On the Setup sheet, choose the type of property data in theData Type list box:

Select To generate this data

TXY, PXY, or TPXY VLE

TXX or TPXX LLE

Note: Do not select the GEN-TPXY or GEN-TPXX data type

7 Select the components from the Available Components list andclick the right arrow button to move them to the SelectedComponents list.

8 In the Temperature and Pressure fields, if active, specify aconstant temperature or pressure at which the data will begenerated.


10 On the Data sheet, click the Generate Data button.

11 In the Generate Binary VLE or LLE Data dialog box, select aproperty method, and a Henry’s Components ID and ChemistryID, if applicable.

12 Click the Generate button to generate the data.


The Data sheet displays the liquid phase compositions forwhich data are to be generated for the regression.

Entering Standard Deviations ofMeasurementsThe standard deviation of a measurement variable is an estimate ofthe magnitude of random error. Data Regression assignsreasonable default values for standard deviations, based on theproperty or data type you select. If you know the standarddeviations of your data, enter them on the Properties Data Datasheet.

Data Regression assigns the following default standard deviationvalues:

For Value

Temperature 0.1 degrees †

Pressure 0.1%

Liquid compositions 0.1%

Vapor compositions 1.0%

Properties 1.0%

† For Txx or TPxx data, the default is 0.01

You can assign a set of standard deviation values to:

• A single data point

• Several data points

• All data points in a data group

To enter a standard deviation row on a Properties Data Data sheet,go to the Usage field, and select Std-Dev. The values you enterwill apply to all subsequent data points until another Std-Dev rowis encountered. Enter the standard deviation in percent or as anabsolute value. Data Regression does not require precise values ofstandard deviations. Usually you only need to determine theappropriate order of magnitude and ratios.

A variable that has a standard deviation value of zero is treated aserror-freeOnly state variables with little or no random error canhave standard deviations of zero. Properties such as vapor pressureor density cannot. You cannot enter all standard deviation valuesas zero.

For phase equilibrium data, such as TPXY data, the number ofnon-zero standard deviations must be greater than or equal to thenumber of phase equilibrium constraints (or equivalently, thenumber of components in the mixture that participate in phase


equilibrium). For example, for TPXY data of two components, youcan assign a standard deviation of zero to only two variables.Either T or P, and either X(1) or Y(1) can have zero standarddeviations. An exception is TPX data. You can set the standarddeviation of X and either T or P to zero.

Note: Unrealistically small standard deviations for "noisy"measurement variables can cause convergence problems.

Plotting Experimental DataYou can display a plot of the experimental data you entered usingthe Plot Wizard from the plot menu.

Depending on the type of data you entered, the Plot Wizard allowsthe following types:

Plot Type Description

T-xy T-xy plot for isobaric VLE data

P-xy P-xy plot for isothermal VLE data

T-x T-x plot for isobaric VLE data

P-x P-x plot for isothermal VLE data

y-x y-x plot for VLE data

T-xx T-xx plot for LLE data

P-xx P-xx plot for LLE data

Prop-x Property vs. Composition

Prop-T Property vs. Temperature

Triangular Triangular diagram for ternary LLE data

Formulating a Regression CaseUse the Properties Regression forms to formulate a regressioncase.

A regression case requires:

• Experimental data

• Parameters for regression

To formulate a regression case:


2 In the left pane of the Data Browser, click the Regressionfolder. If the Regression folder is not available, Click on theTools menu, then select Regression. A new Data Browser willappear with the Regression folder.


3 To create a new Regression ID, click New on the RegressionObject Manager. In the Create New ID dialog box, enter an IDor accept the default, and click OK.

4 To edit an existing ID, select the Regression ID from theObject Manger, and click Edit.

5 In the Property Options frame of the Regression Input Setupsheet, specify property method, Henry Components ID,Chemistry ID, and electrolyte calculation method. The globalproperties specifications you entered on the PropertiesSpecifications Global sheet are the default. You can select anyproperty method already entered on the PropertiesSpecifications form.

6 At the bottom of the Setup sheet, use the Data Set list boxes toenter the Data set IDs for the experimental data to be regressed.To assign more weight to data sets, enter a value greater than 1in the Weight field.

7 For each Binary VLE Data set referenced, you can choosewhether you want a thermodynamic consistency testperformed, using the Perform Test check box. If you choose toperform a consistency test, you can use the Test Method listbox to choose the type of consistency test. Also select whetheryou want to reject data sets that fail the consistency test, usingthe Reject check box.

8 Click the Parameters sheet.

9 Enter the Parameters to be regressed, according to theprocedure in the following section, Specifying Parameters to beRegressed.

In many cases Aspen Properties will automatically complete theRegression Input form based on the property method and Data setsyou have specified. For example, suppose you select the NRTLproperty method and enter Txy data for a binary system. AspenProperties completes the Regression Input form by:

• Filling in the Data Set field

• Specifying that the NRTL binary parameters are to beregressed


In cases where the parameters to be regressed are not specifiedautomatically, or when you want to modify the default parametersor add additional parameters, you can use the Regression InputParameters sheet.

To specify parameters to be regressed:

1 In the Type field of the Regression Input Parameters sheet,select one:

Option For

Parameter Pure component parameter

Binary parameter Binary parameter

Group parameter UNIFAC group parameter

Group binary parameter UNIFAC group binary parameter

Pair parameter Electrolyte NRTL model pair parameter

Chemistry Equilibrium constants for electrolytechemistry

2 In the Name/Element list box, select the parameter names.The prompt identifies parameters.

3 Enter the element number of the parameter in the field just tothe right of the parameter name.

4 Enter the component(s) or UNIFAC group IDs in theComponent/Group list boxes.

5 For each parameter, use the Usage list box to:

Specify If you want the parameter to be

Regress † Used in the current regression case

Exclude Excluded †† from the current regression case. The valuein the Initial Value field is ignored.

Fix Set ††† to the fixed value given in the Initial Value field

† Default

†† If the parameter is in the databank or has been entered on theProperties Parameters forms, Aspen Properties uses this value inthe property calculation during the regression.

††† You can fix a parameter to a given value in one case, then setit to another value in another case to study the effect on the fit. Forexample, you can fix the third element of the NRTL binaryparameter (the nonrandomness factor) in a case study to see whichvalue gives the best results.

6 You can enter Initial Value, Lower Bound, Upper Bound, andScale Factor for the parameter.

SpecifyingParameters to beRegressed


Thermodynamic Consistency Test forVLE DataAspen Properties tests the binary VLE data you enter on the DataMixture form for thermodynamic consistency when you supplyboth of the following:

• Composition data for both the liquid and vapor phases

• At least five data points, not counting pure component datapoints (x=0.0 and x=1.0)

Aspen Properties provides two methods for testing consistency:

• The area test of Redlich-Kister

• The point test of Van Ness and Fredenslund

Both methods use the Gibbs-Duhem equation. For detailedinformation on both tests, see J. Gmehling and U. Onken, Vapor-Liquid Equilibrium Data Collection, DECHEMA Chemistry DataSeries, Vol. I, Part 1, ed. Dieter Behrens and Reiner Eckermann(Frankfurt/Main: DECHEMA, Deutsche Gesellschaft furChemisches Apparatewesen, 1977).

By default, Aspen Properties performs the area test. To selectanother test method or to change the test tolerance, use theRegression Input Setup sheet. On the Setup sheet you can alsospecify whether you want to use or reject the data sets that fail theconsistency tests.

The Consistency Tests sheet on the Regression Results formindicates whether your data passes or fails the consistency test.Failed data can cause accuracy and convergence problems in yourcalculation.

The test can fail because:

• The data contains errors, either in the original data or occurringduring data entry

• The vapor phase equation-of-state model does notappropriately account for the vapor phase nonideality

• You do not have enough data points or the data cover only asmall concentration range. To obtain meaningful consistencytest results, enter data for the entire valid composition range.

If your data fail the test, check the data values and units in the Txy,Pxy, or TPxy data you entered on the Data Mixture form. If thesystem contains components that are highly nonideal, such asorganic acid, make sure that appropriate vapor phase equation ofstate model is used in the selected property method. For these


systems, the Hayden-O’connell or Nothnagel model arerecommended.

To obtain meaningful consistency test results, enter data for theentire valid composition range. You can ignore the test results ifyour data covers only a narrow composition range.

Evaluating the Accuracy of KnownModel ParametersYou can use Data Regression to evaluate the accuracy of knownmodel parameters. Compare the calculated results obtained usingthe model with your experimental data.

1 Select a property method on the Properties SpecificationsGlobal sheet.

2 Enter the experimental data on the Properties Data forms. SeeEntering Pure Component Data, and Entering PhaseEquilibrium and Mixture Data, this chapter.

3 Enter the known model parameters on the PropertiesParameters forms. To evaluate parameters stored in thedatabanks, skip this step.

4 Specify the property method and experimental data to be usedin the evaluation on the Regression Input Setup sheet

5 In the Calculation Type frame on the Regression Input Setupsheet, select Evaluation.

Running the RegressionTo run the regression, select Start from the Calculate menu or theControl Panel. If you have more than one regression case, the DataRegression Run Selection dialog box appears. All cases are listedin the Run area. The Don’t Run area is empty. You can:

• Run all the cases by clicking on OK.

• Change the order in which the cases are executed. Select a caseand use the Up and Down arrows.

• Exclude certain Regression cases from the run. Select a case,then use the left arrow to move the case into the Don’t Runarea.


Note: The order in which the regression cases are run may besignificant. The regressed parameter values from a regression caseare used automatically in all subsequent regression cases – thusaffecting their results. Aspen Properties will execute the regressioncases in the order they appear in the Run area.

Using Regression ResultsThis section discusses examining, plotting and comparingregression results.

To examine regression results:


2 In the left pane of the Data Browser, double-click theRegression folder.

3 From the Data Browser menu tree, double-click the RegressionID of interest, and select Results.

The Regression Results form appears, containing these sheets:

Sheet Shows

Parameters Final parameter estimates, final parameter standard deviations, numberof iterations and the property method used

ConsistencyTests

Thermodynamic consistency test results for binary VLE data

Residual Residual for each property: the experimental value; regressed value;standard deviation; difference between the experimental and regressedvalues; the percent difference. A summary of the deviation, includingaverage and maximum deviations can be obtaining by clicking theDeviations button

Profiles All experimental and calculated values. These data are used on all pre-defined plots. (see Plotting Regression Results this chapter)

Correlation Parameter correlation matrix: intercorrelation between the parameters

Sum of Squares Objective function, regression algorithm, initialization method, finalweighted sum of squares and residual root mean square error

Evaluation Property method, final weighted sum of squares and residual root meansquare error for the evaluation of experimental data. This result sheet isonly active for Evaluation cases.

Extra Property Residuals for extra properties when VLE data is used, as requested onthe Regression Input Report sheet (for example, activity coefficients andK-values)

ExaminingRegression Results


If your Data Regression run fails to converge, the Properties Dataforms probably contain data entry errors. Check the data valuesand units. Plot the data to check for errors or outliers using the PlotWizard from the Plot menu.

Inappropriate standards deviations may have been used for thedata. See Entering Standard Deviations of Measurements forguidelines.

If you use binary VLE data, the data may not bethermodynamically consistent. Request consistency test on theSetup sheet. Rerun the regression. Examine the test results on theRegression Results Consistency Tests sheet.

When fitting different models to the same data set, choose themodel that gives the smallest residual root mean square errorvalue.

On the Regression Results Correlation sheet, the off-diagonalelements of the matrix indicate the degree of correlation betweenany two parameters. When the parameters are completelyindependent, the correlation coefficient is zero. A number close to1.0 or -1.0 indicates a high degree of correlation. If possible, selectparameters that are not correlated. An important exception:asymmetric binary parameters for activity coefficient models arehighly correlated. Both the ij and ji parameters are required for bestfits.

It is possible for your Data Regression run to converge withouterrors, but with results unsuitable for use in subsequent calculationrun. Use these Regression Results sheets to identify bad fits:

• Parameters

• Sum of Squares

• Consistency Tests

These signs indicate a bad fit:

• A standard deviation for a regressed parameter is 0.0,indicating the parameter is at a bound.

• A large residual root mean square error value. Normally, thisvalue should be less than 10 for VLE data and less than 100 forLLE data.

• Your VLE data fail the thermodynamic consistency test.

If any of these conditions exist, check the original data source andthe data and units on the Properties Data forms for errors. Plot thedata using the Plot Wizard from the Plot menu. Use theRegression Results Residual sheet to see how well each data pointwas fitted. Look for out-liers.

Problems with DataRegression Results

How to IdentifyUnsatisfactory DataRegression Results


When viewing the Regression Results form, you can use the PlotWizard to generate useful plots of the regression results. AspenProperties provides a number of predefined plots.

To start the Plot Wizard, choose Plot Wizard from the Plot menuon the main menu bar while viewing the Regression Results form.Depending on your type of regression, some of the plots below willbe available:

Name of Plot Description

T-xy Temperature versus liquid and vapor composition forisobaric VLE data

P-xy Pressure versus liquid and vapor composition forisothermal VLE data

T-x Temperature versus liquid composition for isobaric VLEdata

P-x Pressure versus liquid composition for isothermal VLEdata

y-x Vapor versus liquid composition

T-xx Temperature versus liquid 1 and liquid 2 compositionfor LLE data

P-xx Pressure versus liquid 1 and liquid 2 composition forLLE data

Prop-x Property versus liquid composition

Prop-T Property versus temperature

(y-x) vs. x Vapor minus liquid composition versus liquidcomposition

Triangular Triangular diagram for ternary LLE data

Exp vs. Est Experimental versus calculated

Residual Residual versus property

The residual versus property plot shows how the errors aredistributed. If the measurement data contain no systematic errors,the deviations should distribute randomly around the zero axis.

Predefined plots such as T-xy or P-xy display the experimentaldata as symbols and the calculated values as lines. These plotsallow you to assess the quality of the fit. You can also identify baddata points by comparing the experimental data with the calculatedresults.

You can use the Property Analysis capabilities to plot T-xy or P-xydiagrams at other conditions to check the extrapolation of theregressed parameters.

Plotting RegressionResults


You can plot the results from several Regression cases on a singleplot. This allows you to compare several property models in fittingthe same sets of data. To plot results from several cases, select Addto Plot on the Plot Wizard (step 6). For example, you could make aTxy plot using results from two cases:

1 From the Plot menu of a results form of the first case, use thePlot Wizard to generate a T-xy plot.

2 Select the data group and component to plot. Click Next orFinish to display the plot.

3 Go to the Regression Results form of the second case. Do notclose the plot.

4 Use the Plot Wizard from the Plot menu. Select the T-xy plottype. Click Next.

5 Select the same data group and component as in Step 2.

6 For select Plot Mode, select Add to Plot, then select the firstplot from the list box.

7 Click Next of Finish to display the combined plot.

You can change the plot attributes as necessary, by using theProperties option from the right mouse button menu.

You can retrieve a wide range of experimental data fromDETHERM via the internet. DETHERM contains the world’s mostcomprehensive collection of thermo physical property and phaseequilibrium data. If you have a valid license to use DETHERMInternet, click the DETHERM Internet icon on the mainapplication tool bar to search for the experimental data you need.Experimental data you retrieve will appear on the Properties Dataforms and are ready for use in data regression.

The DETHERM Internet is provided in partnership withDECHEM. DECHEMA is the producer of the DETHERMdatabase which is the world’s most comprehensive, single-sourcecompilation of thermophysical properties of pure substances andmixtures. The database features 3.3 million data sets for about18,000 pure components and 87,000 mixtures.

The database includes:

• Phase equilibria

• PVT-Data

• Thermodynamic Properties

• Transport Properties

• Interfacial Properties

• Electrolyte data

• Total: 211 different Properties

Comparing Resultsfrom Several Cases

Retrieving Data FromDETHERM and theInternet


Detherm Internet is available free of charge for searching thedatabase to determine whether or not data for a given system areavailable. You pay for only the actual data tables downloaded.

Data tables include:

• Data and description

• Complete substance identification

• Literature reference

To sign up for Detherm Internet, complete the Software LicenseAgreement and the Login ID Request forms, which can be locatedby visiting the AspenTech Web site http://www.aspentech.com.Click on partners/alliances, then Technology Partners, thenDECHEMA. Follow the instructions found on this web page.

Aspen Properties 11.1 User Guide Petroleum Assays and Pseudocomponents • 18-1

C H A P T E R 18

Petroleum Assays andPseudocomponents

OverviewThis topic explains how to use the Assay Data Analysis andPseudocomponent System (ADA/PCS) to define and characterizepetroleum mixtures for use in Refining and related applications.

Topics include how to:

• Use ADA/PCS

• Create assays and enter assay data including petroleumproperties

• Create a blend and enter blend specifications

• Generate pseudocomponents from assays and blends

• Define your own pseudocomponents

• Select property method to characterize the pseudocomponents

• Define and modify petroleum properties

• Examine ADA/PCS results

Aspen Properties cannot use petroleum assays, blends or thegenerated pseudocomponents in its property analysis tools.However, it can use the user-defined pseudocomponents in allcalculations.

The petroleum assays and blends defined in Aspen Properties canbe used in other applications, such as Aspen Plus, that use AspenProperties and its property packages.

18-2 • Petroleum Assays and Pseudocomponents Aspen Properties 11.1 User Guide

About ADA/PCSYou can use ADA/PCS for defining and characterizing petroleummixtures.

You can enter data for any number of assays. The minimum assaydata consists of a distillation curve and a bulk gravity value. Youcan enter optional data, such as:

• Light-ends analysis

• Gravity curve

• Molecular weight curve

You can enter any number of petroleum property curves, such as:

• Sulfur content

• Metal content

• Freeze point

• Octane numbers

Given data for any number of assays, ADA/PCS:

• Converts the distillation data into the true boiling point(TBP)basis

• Performs extrapolations on assay curves and estimates anymissing data

• Generates blends from two or more assays

• Develops sets of pseudocomponents to represent the assays andblends

• Reports distillation curves for assays and blends in user-specified bases

• Estimates physical properties and characterization parametersfor each pseudocomponent

You can also define your own pseudocomponents and useADA/PCS to estimate their physical properties.

Creating AssaysYou can define an assay using one of the following:

• Components Specifications Selection sheet

• Assay/Blend Object Manager


To define an assay using the Components Specifications Selectionsheet:

1 From the Data menu, select Components, then Specifications.

2 On the Components Specifications Selection sheet, enter aname for the assay in the Component ID field.

3 In the Type list, select Assay as the component type.

4 In the left pane of the Data Browser, click the Assay/Blendfolder.

5 In the Assay/Blend Object Manager, select the Assay ID forwhich you are entering assay data, then click Edit.

6 Select the appropriate sheet to enter the assay data EnteringAssay Data.

To define an assay using the Assay/Blend Object Manager:

1 From the Data menu, select Components, then Assay/Blend.

2 On the Assay/Blend Object Manager, click New.

3 In the Create New ID dialog box, choose Assay in the SelectType list.

4 Enter an ID for the assay, or accept the default ID.

5 Click OK.

The Components Assay/Blend Basic Data form appears. Select theappropriate sheet to enter assay data.

Entering Assay DataFor each assay you must enter:

• At least four points on a distillation curve

• Either a bulk gravity or a gravity curve

Instructions for enter this required data, as well as other optionaldata, are contained in the subsequent discussions of sheets andforms.

The assay distillation curve and bulk gravity value are entered onthe Dist Curve sheet of the Components Assay/Blend Basic Dataform.

To enter the required distillation curve and gravity input:


2 On the Assay/Blend Object Manager, select the assay forwhich you wish to enter data, and click Edit.

3 On the Dist Curve sheet, select a type of curve in theDistillation Curve Type list.

Defining an AssayUsing theComponentsSpecificationsSelection Sheet

Defining an AssayUsing theAssay/Blend ObjectManager

Entering a DistillationCurve and BulkGravity Value


4 In the Percent Distilled and Temperature columns, enter at leastfour pairs of distillation percent and temperature values for thecurve.

5 In the Bulk Gravity Value frame, enter either Specific Gravityor API Gravity, by clicking the appropriate radio button, andtyping in the value.

- or -

Click the Gravity/UOPK tab to open that sheet, and enter in agravity curve. (See next section for details on entering a gravitycurve.)

By default Aspen Properties reports the distillation curve in theinput and the true boiling point (liquid volume) basis. You canuse the Optional sheet to request additional distillation curvesto be reported for the assay.

Use the remaining sheets on the Basic Data form, as well as theProperty Curves form, to enter optional information asdescribed below.

If you do not enter a bulk gravity value on the Dist Curve sheet,you must enter a gravity curve using the Gravity/UOPK sheet. Youmay enter either:

• Gravity curve data

• Watson UOP K curve data

Gravities you specify on this sheet are normalized to match thebulk gravity value specified on the Dist Curve sheet.

To enter a gravity curve:

1 On the Gravity/UOPK sheet of the Components Assay/BlendBasic Data form, select the type of gravity data you wish toenter by clicking one of the options in the Type frame.

2 Enter at least four pairs of mid-percent (on the same basis asdistillation data, i.e., volume or weight) and gravity values todefine the profile in the columns for data.

If you enter a Watson UOPK curve, you must enter an averagegravity on the Assay Basic Data Dist Curve sheet. If the distillationtype is True Boiling Point (weight basis) or Vacuum (weightbasis), you cannot enter a Watson UOPK curve.

Entering a GravityCurve


You can enter a molecular weight curve using the Molecular Wtsheet of the Assay/Blend Basic data form. If you do not enter amolecular weight curve, Aspen Properties estimates it from thedistillation curve and gravity you specify.

To enter a molecular weight curve:

• On the Molecular Wt sheet, enter at least four pairs of values inthe Mid Percent Distilled and Molecular Weight fields todefine the curve.

You can enter light-ends analysis for an assay in terms of thecompositions of light-ends components. If you enter light-endsanalysis, Aspen Properties does not generate pseudocomponentsfor the light-ends portion of the assay. If you wish to specify light-ends analysis, do this on the Light Ends sheet of the ComponentsAssay/Blend Basic Data form.

To enter a light-ends analysis:

1 In the Light Ends Analysis frame of the Light Ends sheet, usethe Component and Fraction columns to enter the componentIDs and light ends fractions that make up the analysis. For yourfractions, you can select a basis of Mass, Mole, or StandardLiquid Volume at the top of the column.

2 If the light-ends component is not in the databank, specifygravity and molecular weight in the Gravity and MolecularWeight fields of the analysis table.

3 Optionally, at the top of the sheet, enter the light-ends fractionas a fraction of the assay, in the Light Ends Fraction field.

If you enter this value, the specified individual componentfractions are normalized to this overall value. If you omit this

Entering a MolecularWeight Curve

Entering Light-EndsAnalysis


value, individual component fractions are treated as fractionsof the entire assay mixture.

You can enter any number of petroleum property curves for anassay, using the Petro Properties sheet of the ComponentsAssay/Blend Property Curves form. Aspen Properties allows avariety of built-in curve types. Based on these curves, AspenProperties assigns property values to individual pseudocomponentsin the calculation.

When the assay or blend is assigned to a material stream in e.g.Aspen plus, the petroleum properties are associated with thestream. The prop-set feature can be used to report the petroleumproperties of the stream or mixture.

Examples of petroleum properties include:

• Sulfur content

• Metal content

• Octane numbers

To enter petroleum property curves:


2 On the Assay/Blend Object Manager, select the assay forwhich you wish to enter data, and click Edit.

3 Select Property Curves, from the left pane of the Data Browser.

4 On the Petro Properties sheet, select a petroleum property inthe Property Type list.

5 In the Property Curve Data frame, enter at least four pairs ofvalues in the Mid Percent Distilled (on the same basis as

Entering PetroleumProperty Curves


distillation data, i.e., volume or weight) and Property Valuefields, to define the curve.

6 Optionally, enter a bulk value for the property in the BulkValue field. If you enter a bulk value, Aspen Propertiesnormalizes the individual curve values to the bulk value.

7 To enter additional property curves, repeat steps 1 through 3for each additional property.

You can enter viscosity curves at different temperatures for anassay using the Viscosity sheet of the Components Assay/BlendProperty Curves form. Viscosity curves can be entered as eitherabsolute or kinematic viscosity values as a function of percentdistilled for the assay. Based on these curves, Aspen Propertieswill assign viscosity to the pseudocomponents generated for theassay.

To enter viscosity curves:

1 On the Viscosity sheet of the Components Assay/BlendProperty Curves form, choose a type of viscosity (Absolute orKinematic) by clicking on the appropriate option in the Typeframe.

2 In the Temperature list, select New.

3 In the New Item dialog box, enter a temperature for theviscosity curve, and click OK.

4 In the Mid Percent Distilled (on the same basis as distillationdata, i.e., volume or weight) and Viscosity fields, enter at leastfour pairs of values to define the curve.

5 To enter viscosity curves at additional temperatures, repeatsteps 1 through 4 for each curve.

To compute viscosity at multiple temperatures from the curves inthe calculation, you must enter viscosity curves for at least twotemperatures.

Entering ViscosityCurves


Creating a BlendYou can create a blend from any number of assays.

Aspen Properties performs blending on all available assay data:

• Distillation curves

• Gravity curves

• Molecular weight curves

• Light-ends analysis

• Petroleum properties curves

• Viscosity curves

Petroleum and viscosity curves are blended using the built-in oruser-supplied blending rules. See Modifying Petroleum PropertyDefinitions.

You can define a blend using either of the following:

• Components Specifications Selection sheet

• Assay/Blend Object Manager

To define a blend using the Components Specifications Selectionsheet:


2 On the Components Specifications Selection sheet, enter aname for the blend in the Component ID field.

3 In the Type list, select Blend as the component type.

4 In the left pane of the Data Browser, click the Assay/Blendfolder.

5 In the Assay/Blend Object Manager, select the Blend ID youjust created, and click Edit. The Components Assay/Blendform appears.

To enter the blend specifications, see Entering BlendSpecifications.

To define a blend using the Assay/Blend Object Manager:


2 On the Assay/Blend Object Manager, click New.

3 In the Create New ID dialog box, choose Blend in the SelectType list.

4 Enter an ID for the blend, or accept the default ID.

5 Click OK.

Defining a BlendUsing theComponentsSpecificationsSelection Sheet

Defining a BlendUsing theAssay/Blend ObjectManager


The Components Assay/Blend form appears. To enter theblend specifications, see Entering Blend Specifications.

Entering Blend SpecificationsTo enter blend specifications, use the Specifications sheet of theComponents Assay/Blend form:

1 On the Specifications sheet, select two or more assays in theAssay ID column, and specify the corresponding fraction ofeach assay, in the Fraction column. You can enter the assayblending fractions on a mole, mass or standard liquid volumebasis.

2 By default Aspen Properties reports the distillation curve forthe blend using the input basis and the true boiling point (liquidvolume) basis. If you want to request additional distillationcurve reports for the blend, you can specify this by clicking thedesired curves in the Report Distillation Curve As frame.

Specifying Assay Analysis OptionsAspen Properties provides several options for:

• The assay data analysis procedure

• Converting and extrapolating distillation curves

• The initial and final boiling points for distillation curves

The defaults are appropriate for most applications.

To override the default options:

1 From the Data menu, select Components, then PetroCharacterization.

2 In the left pane of the Data Browser window, click the AnalysisOptions folder.

3 On the Assay Procedures sheet, choose the preferred analysisprocedure by clicking one of the options in the Assay DataAnalysis Procedure frame:

Version 9 or later

- or -

Version 8 or earlier


4 In the Curve Processing Options frame, you can optionallymodify any of the following specifications from their defaults:


Initial boiling point 0.5

Final boiling point 99

Extrapolation method Probability

Spline fitting method Harwell

5 In the Distillation Curve Conversion Method frame, you canoptionally modify the default conversion methods.

About PseudocomponentsYou can specify how assays and blends are used to generatepseudocomponents. ADA/PCS can generate one or more sets ofpseudocomponents for a group of assays and blends. You can use aparticular assay or blend to generate only one set ofpseudocomponents.

If you do not enter any specifications for pseudocomponentgeneration, ADA/PCS generates one average set ofpseudocomponents for all the assays and blends. The average setuses equal weighting for each assay and blend.

You should generate pseudocomponents only for the assays andblends that will be used to define material streams in Aspen Plus.This achieves the best characterization for a calculation. Typicallyyou enter data for several assays to create a blend, then use theblend to define material streams. You should generatepseudocomponents for the blend only.


In general, one average set of pseudocomponents can sufficientlyrepresent all assays and blends. Be sure to assign appropriateweighting factors to reflect their relative flow rates.

At times you can improve characterization accuracy by generatinga separate set of pseudocomponents for each assay and blend. Useseparate sets of pseudocomponents when multiple assays andblends define flowsheet streams in Aspen Plus, and when theassays and blends have the following characteristics:

• Distillation curves have significant overlaps.

• Gravities and Watson K factors are very different.

However using multiple sets of pseudocomponents in thecalculations can increase computation time.

Generating PseudocomponentsTo generate a set of pseudocomponents:


2 In the left pane of the Data Browser window, select theGeneration folder.

3 In the Generation Object Manager, click New.

4 In the Create New ID dialog box, enter an ID for the set ofpseudocomponents, or accept the default ID.

5 Click OK.The Components Petro Characterization Generation formappears with the Specifications sheet selected:

6 On the Specifications sheet, select the assays and blends forwhich an average set of pseudocomponents is to be generated,using the Assay/Blend ID list.

7 In the Weighting Factor field, you can assign weighting factorsto reflect the relative importance of each assay or blend in thegeneration of pseudocomponents. By default each assay orblend is given an equal weight of one.

8 At the bottom of the sheet, select a property method in theProperty Method list. This property method represents themodels to be used in the estimation of all pseudocomponentproperties and characterization parameters. By defaultADA/PCS uses the ASPEN pseudocomponent property methodto estimate pseudocomponent properties. See AboutPseudocomponent Property Methods for a description of thebuilt-in property methods.


By default Aspen Properties generates pseudocomponents using astandard set of cut points:

TBP Range ( F) Number of Cuts Increments ( F)

100 – 800 28 25

800 – 1200 8 50

1200 – 1600 4 100

To override the standard cut points, use the Cuts sheet on theGeneration form to specify a list for one of the following:

• Cut temperatures

• Cut ranges. For each range, enter either the number of cuts orthe temperature increment for each cut.

By default the generated pseudocomponents are named accordingto their mean average normal boiling point. You can use theNaming Options sheet on the Generation form to select from fivebuilt-in naming conventions. If you choose User Defined List, youmust enter the pseudocomponent IDs in the Pseudocomponentfields of the Preview of Pseudocomponent Names frame.

Defining Pseudocomponents andEntering PseudocomponentPropertiesIn addition to allowing Aspen Properties to automatically generatepseudocomponents for your specified assays and blends, you alsocan choose to define your own pseudocomponents directly.

Specifying Cut Points

PseudocomponentNaming Options


To create user-defined pseudocomponents, first enter them on theComponents Specifications form:


2 On the Selection sheet, enter the IDs for the user-definedpseudocomponents in the Component ID fields.

3 Select PseudoComponent as the component type in the Typelist. Leave the Component Name and Formula fields blank forpseudocomponents.

Once you defined the pseudocomponents on the ComponentsSpecifications form, you must enter the basic properties for thepseudocomponents on the Components PseudocomponentsSpecifications sheet.

From these basic properties, Aspen Properties estimates all purecomponent characterization parameters needed for propertycalculation.

To enter basic properties for user-defined pseudocomponents:

1 From the Data menu, select Components, thenPseudoComponents.

The Components PseudoComponents form appears with theSpecifications sheet displayed:

2 On the Specifications sheet, the pseudocomponents youdefined on the Components Specifications form are listed inthe Pseudocomponents column. For each pseudocomponent,enter at least two of the following properties to characterize thepseudocomponent:

• Average normal boiling point

• Gravity/Density

• Molecular weightGravity or density can be entered in any of the followingformats:

• API gravity

• Specific gravity

• Standard liquid density

3 If you wish to modify the default pseudocomponent propertymethod, select a new method in the Property Method list. Referto About Pseudocomponent Property Methods for descriptionsof the built-in property methods.

The default view of the PseudoComponents Specifications sheet isthe Basic Layout view. This view allows for a singlepseudocomponent property method, and a single type of gravity ordensity to represent all pseudocomponents. If you wish to specify

Entering BasicProperties forPseudocomponents


different property methods, or different types of gravity or densityfor individual pseudocomponents, you can select Advanced Layoutfrom the View list at the top of the sheet. The Advanced Layoutallows individual specifications of property method and gravity ordensity type for each pseudocomponent.

You can provide vapor pressure, viscosity, and water solubilitydata as a function of temperature for pseudocomponents. Thisimproves the accuracy of the characterization because these dataare used directly to determine the parameters for the extendedAntoine vapor pressure model, the Andrade liquid viscosity model,and the water solubility model, respectively.

To enter these temperature-dependent properties:

1 From the Data menu, select Components, thenPseudoComponents.

2 On the Components PseudoComponents form, there areseparate sheets for Vapor Pressure, Viscosity, and WaterSolubility. Click the appropriate sheet for the type of data youwish to enter.

3 On the selected sheet, choose a pseudocomponent from theComponent ID list.

4 In the frame below the Component ID, enter the property dataas a function of temperature.

5 To enter data for other components, repeat steps 3 and 4.

6 To enter another property, repeat steps 2 through 5.

EnteringTemperature-Dependent PropertiesforPseudocomponents


About Pseudocomponent PropertyMethodsA pseudocomponent property method is a collection of models forestimating pseudocomponent properties and characterizationparameters needed for property calculations. Pseudocomponentproperties that are estimated include:

• Molecular weight

• Critical properties

• Acentric factor

• Vapor pressure

• Liquid molar volume

• Water solubility

• Viscosity

• Ideal gas heat capacity

• Enthalpy of vaporization

• Standard enthalpy and Gibbs free energy of formation

• Equation of state parameters

You can use a pseudocomponent property method in two ways:

On sheet Specify a pseudocomponentproperty method for

Components PetroCharacterization GenerationSpecifications

Pseudocomponents generated fromassays and blends

ComponentsPseudoComponentsSpecifications

User-defined pseudocomponents

You can choose from five built-in pseudocomponent propertymethods:

Method Description

API-METH Uses procedures recommended by the AmericanPetroleum Institute (API) Data Book.

API-TWU Based on the ASPEN property method, but usescorrelations by Twu for critical properties.

ASPEN Based on the API-METH property method, withproprietary AspenTech enhancements for selectedproperties. (Default)

COAL-LIQ Uses correlations developed for coal liquids.

LK Uses correlations by Lee and Kesler.


You also can create your own pseudocomponent property methods.Use your own property methods in the same way as the built-inmethods.

Creating Pseudocomponent PropertyMethodsYou can create your own pseudocomponent property methods bystarting with a built-in method, and modifying individual modelsfor different pseudocomponent properties.

Aspen Properties provides several built-in models for eachpseudocomponent property. You can also supply your own modelusing a user-supplied subroutine.

To create a new pseudocomponent property method:


2 In the left pane of the Data Browser window, click the PropertyMethods folder.

3 In the Petro Characterization Properties Object Manager, clickNew.

4 In the Create New ID dialog box, enter an ID (name) for thenew method, or accept the default ID.

5 Click OK.

6 On the Basic sheet, select one of the built-in methods, by usinga pull down menu under Basic property method. The chosenproperty method will be used as a basis for the new method.


The remaining fields on the sheet (as well as theThermodynamic sheet and the EOS sheet) display the modelsused by the base method for each property.

7 Use the remaining fields on the Basic sheet, theThermodynamic sheet and the EOS sheet to select the newmodels to be used in the new property method.

Modifying Petroleum PropertyDefinitionsAspen Properties has a list of pre-defined petroleum properties.You can enter property curves for these petroleum properties, asdiscussed in Entering Petroleum Property Curves.

You can modify the definition of these pre-defined properties, aswell as define new properties. See Defining a New PetroleumProperty.

To modify the definition of a petroleum property such as theblending method:


2 In the left pane of the Data Browser window, click the AnalysisOptions folder.

3 On the Analysis Options form, select the Blend Options sheet.

4 In the Property list, select a petroleum property you wish tomodify.


5 In the Blend Method field, select a property blending method.

6 If you are using a user blending subroutine, enter an optioncode in the Blend Option field.

7 If the property curve does not encompass 0 and 100 percent,specify whether it is to be extrapolated in the Extrapolate field.

Defining a New Petroleum PropertyYou can use a new petroleum property in the same ways as a pre-defined petroleum property. You can enter the curve data of thisproperty for any assay. See Entering Petroleum Property Curves.

You can define any number of additional petroleum properties tobe used on the Prop-Sets Properties sheet and the Assay/BlendProperty Curves form.

To define a new petroleum property:

1 From the Data menu, select Properties, then Advanced.

2 In the left pane of the Data Browser window, click the UserProperties folder.

3 In the User Properties Object Manager, click New.

4 In the Create New ID dialog box, enter an ID (name) for thenew property, or accept the default ID.

5 Click OK.

6 On the Specifications sheet, click the Assay Curve Propertyradio button at the top of the sheet.

7 In the Assay Curve Property Frame, select a blending methodfrom the choices provided. The default method is StandardLiquid Volume Averaging.

If you choose to use a user blending subroutine, enter an optioncode in the Blending Option field.

8 In the Default Property Used for Light Ends list, select aproperty to provide values for light-ends components.

9 At the bottom of the sheet, you can choose whether you wantto extrapolate curve data that does not encompass the entirecomposition range (0-100%). Extrapolation is turned on bydefault. To turn off this option, click the check box to deselectit.

10 Click the Units sheet.

11 Click the appropriate check box to specify how you want theunits conversion to be calculated.

12 If you choose to let Aspen Properties perform the unitsconversion, select the type of units in the Units type list.


13 If you choose to perform the units conversion in a usersubroutine, enter a units label in the Units Label field. Thislabel will be used in property curve results.

Examining ADA/PCS ResultsAspen Properties produces a variety of ADA/PCS results. You canexamine:

• ADA results

• Pseudocomponent property results

To examine ADA results:


2 On the Assay/Blend Object Manager, select the assay or blendfor which you want to display results, and click Edit.

3 In the left pane of the Data Browser window, click the Resultsform beneath the selected assay or blend.

The Assay/Blend Results form appears, containing these sheets:

Sheet Shows

Light Ends Analysis Results of the light ends analysis

Pseudocomp Breakdown Pseudocomponent and light ends breakdownresults

Curves Distillation curves and bulk propertiesresults

Blend Fraction (Blendsonly)

Compositions of blends

4 From the Curves sheet, you can generate plots of distillationtemperatures versus percent distilled.

To examine pseudocomponent property results:


2 In the left pane of the Data Browser, click the Results folder.The Summary sheet on the Components Petro CharacterizationResults form displays the key properties for eachpseudocomponent in table format.

3 You can generate plots of pseudocomponent properties versusboiling points or any other property.

Examining ADAResults

ExaminingPseudocomponentProperty Results

Aspen Properties 11.1 User Guide Working with Other Windows Programs • 19-1

C H A P T E R 19

Working with Other WindowsPrograms

OverviewThe Aspen Properties Windows user interface is built usingMicrosoft's OLE Automation (ActiveX™) technology. Thistechnology enables you to transfer data easily to and from otherWindows® programs. It enables you to access calculation data andmethods through an Automation client, such as Visual Basic®(VB).

See one of the following topics for help on Windowsinteroperability features:

• About copying, pasting and OLE

• Copying and pasting calculation data

• Copying and pasting plots

• Creating active links between Aspen Properties and otherWindows applications

About Copying, Pasting, and OLEBecause Aspen Properties is a true Windows application, you cantake advantage of full Windows interoperability and object linkingand embedding (OLE). You can make your calculation work moreproductive by creating active links between input/output fields inAspen Properties and other applications such as Word® andExcel®.

For example, calculation results such as property analysis resultscan be pasted into a spreadsheet for further analysis, into a word

19-2 • Working with Other Windows Programs Aspen Properties 11.1 User Guide

processor for reporting and documentation, or into a designprogram.

Live data links can be established that update these applications asthe Aspen Properties model is changed to automatically propagateresults of engineering changes. The benefits to you are quick anderror-free data transfer and consistent engineering resultsthroughout the engineering work process.

In Aspen Properties, data contained in the fields of input and resultforms can be copied and pasted using the standard Copy and Pastecommands on the Edit menu. For example, you can copyinformation from a field or group of fields in Aspen Properties, andthen paste it into:

• Another location within the same Aspen Properties calculation

• Another Aspen Properties calculation

• Any other Windows application such as Word, Excel, orAccess®

To copy information in Aspen Properties using the Copycommand:

1 Select (or highlight) the information you wish to copy.To select an individual field of data, simply click the mouse inthe field.

To select multiple fields of data, hold down the Ctrl key whileclicking the mouse on multiple fields.

When copying values from a table, you can:

• Click-and-drag the mouse over a desired range of results

• Select an entire column of data by clicking the columnheading

• Select an entire row of data by clicking the row selectorbutton (on the left of the row of data)

• Select the entire table by clicking the button on the top leftcorner of the table

2 From the Edit menu, click Copy, or on the keyboard, press Ctrl+ C.

The selected values are now contained in the Windows pastebuffer, and can be pasted into Aspen Properties, or anotherWindows application.

Note: When selecting data to be copied from a field in AspenProperties, the entire field of information is copied, not just aselected portion of the field. For example, if a field contains as itsvalue the number "1234.567", you cannot use the mouse tohighlight a portion of the value (such as "123") for copying.

Copying and PastingData

Copying Data


The Copy command always copies the whole field, with theseexceptions:

• The Setup Specifications Description sheet

• The Comments dialog box for individual formsUse the text box on these sheets for entering information, andto select and copy information.

By default, the Copy command copies only the value (or values) ofinformation. Use the Copy with Format command from the Editmenu to request that the label, units and basis for the values beincluded with the value.

To copy information in Aspen Properties using the Copy withFormat command:

1 Select (or highlight) the information you wish to copy.To select an individual field of data, click the mouse in thefield.


Tip: When copying values from a table, you can click-and-dragthe mouse over a desired range of results, or you can select anentire column or row of data by clicking the column heading orrow selector button.

2 From the Edit menu, click Copy with Format.

3 On the Copying dialog box that appears, click the check boxesrepresenting the type(s) of information that you want to beincluded in the copy buffer.

4 Click OK.The selected information is now contained in the Windowspaste buffer, and can be pasted into Aspen Properties, oranother Windows application.

Note: You can change the default formats included with thestandard Copy command, by selecting options in the Copy BufferFormat frame of the General sheet on the Tools Options dialogbox.

Copying with Format


To paste information in Aspen Properties using the Pastecommand:

1 First, ensure that the paste buffer contains information that hasbeen copied from Aspen Properties, or another Windowsapplication.

2 Click the mouse in the input field where you wish to paste theinformation.

For multiple fields of information, click in the upper-left mostfield.

3 From the Edit menu, click Paste or on the keyboard, press Ctrl+ V.

4 If prompted with a message asking if you want to extend thegrid, click Yes. Aspen Properties needs to extend the grid ifyou are pasting more rows or columns of data than arecurrently displayed.

The information contained in the paste buffer will now appearin the field, or group of fields you selected with the cursor.This information remains in the paste buffer, and can be pastedinto additional locations by repeating steps 2 through 4.

Note: The Paste command has automatic filtering which preventsthe pasting of inconsistent or inappropriate information. Forexample, you cannot paste a real value into an integer input field.

Pasting


In this example, experimental VLE data from one data group arepasted into another data group. This is then used as a starting pointfor completing the data for the target data group.

1 In the Data Browser, select Properties, then Data, and edit thedata group from which data are to be copied. On the Data tab,click the left mouse button on the data field and drag the mousedown to select all the data to be copied.

The example stream results are shown here.

Tip: If all the data are not displayed, you can expand the DataBrowser window to display more data. Or you can select additionalby holding down the Ctrl key and clicking with the mouse.

2 From the Edit menu, click Copy.

3 Using the Data Browser, open the Data form of the target datagroup.

4 In the Data tab, click in the first temperature data field.

5 From the Edit menu, click Paste.

The molar flowrates from the stream results have been copied intothe stream input specifications. You can now enter two statevariables (you could also copy these values if you wish) tocomplete the initial estimates for this tear stream.

Example of Cutting andPasting Within AspenProperties


The example Stream Specifications sheet is shown here.

This example shows the steps necessary to paste property analysisresults in Aspen Properties into an Excel spreadsheet.

1 Open the Properties Analysis Results form.

2 On the Results tab, click and drag over the results you wish tocopy.

– or –

Hold down the Ctrl key while you click the column headingsfor the data you wish to copy.

An example is shown here.

3 From the Edit menu, click Copy.

4 Open a spreadsheet in Excel.

Example of PastingAspen Properties ResultsInto Other Applications


5 Select a cell in the Excel spreadsheet where you want to pastethe information.

6 From the Edit menu in Excel, click Paste.

An example is shown here.

The copied RadFrac results profile has been pasted into thespreadsheet, where it can be manipulated, reformatted, combinedwith additional data, and plotted using the features of Excel. Thissame data could also be pasted into other applications such as atable in Word, or a database in Access.


In this example, atmospheric Txy data for ethyl acetate and ethanolwill be copied from an Excel spreadsheet and pasted into aProperties Data form in Aspen Properties.

Excel data

1 In the Aspen Properties calculation, create a properties data setof an appropriate type to input the data. In this case, open orcreate a mixture Txy data set (from the Properties Data ObjectManager) for the components ethyl acetate and ethanol, at apressure of 1 atmosphere.

Example of Pasting DataFrom Another ApplicationInto Aspen Properties


2 Open the Properties Data mixture form for the newly createddata set, and examine the format for the columns of data.Modify units and standard deviations if necessary.

Notice that there are columns for the compositions of ethanol,as well as ethyl acetate. See illustration. The composition forthe second component need not be entered, as it will becalculated as the difference between 1 and the composition ofthe first component. This means that you must use two copyand paste operations to transfer the data from Excel to AspenProperties:

• Firstly, copy the Temperature and X columns

• Then copy the Y column

3 Open the Excel spreadsheet containing the data.


4 Click and drag to select the data to be copied. For the first copyoperation, select the temperature and liquid composition data.See illustration.

5 From the Edit menu in Excel, click Copy.

6 In Aspen Properties, on the Data sheet for the newly createddata set, select the first empty cell in the Temperature column.

7 From the Aspen Properties Edit menu, click Paste.

8 In the Paste dialog box, click Yes to extend the data grid.The temperature and liquid composition data is transferred intothe Data sheet. See illustration.

9 Return to the Excel spreadsheet, and select the vaporcomposition data, by clicking and dragging the mouse.



11 In Aspen Properties, on the Data sheet, select the first emptycell in the Y column for ethyl acetate.

12 From the Aspen Properties Edit menu, click Paste.The vapor composition data is transferred into the Data sheet.

You can now use this data set to estimate or regress propertyparameters in Aspen Properties.

After generating plots in Aspen Properties, you can copy the plotsand paste them into other Windows applications as images.

To copy a plot in Aspen Properties:

1 Generate the desired plot and format the appearance of the plotas you want it to appear when pasted. For details on creatingand formatting plots, see chapter 10, Working with Plots.

2 Select the plot in Aspen Properties.

3 From the Edit menu, click Copy.The plot is copied to the paste buffer.Use Paste to paste the plot into other Windows applications.

In this example, the plot generated by property analysis will bepasted into a Word document.

1 First use the Plot Wizard to generate the plot of Txy diagram,and format it as you wish.

2 bmc help0013.bmp}

3 Select the plot, then from the Edit menu, click Copy.

4 Start Word, and open the file in which you want to paste theplot.

5 Click in the Word document where you want to paste the plot.


Creating Active Links Between AspenProperties and Other WindowsApplicationsWhen copying and pasting information, you can create active linksbetween input or results fields in Aspen Properties and otherapplications such as Word and Excel. The links update theseapplications as the model is modified to automatically propagateresults of engineering changes.

Copying and PastingPlots and OtherImages

Copying a Plot in AspenProperties

Example of Pasting a Plotinto Another Application


To create active links between a result in Aspen Properties andanother Windows application:

1 Make sure you have both applications open:

• Aspen Properties open with the completed calculation andresults available

• Another Windows application open with the file where youwish to paste the active link to Aspen Properties results

2 Open the Aspen Properties results form containing theinformation to be linked.

3 Select the desired results.To select an individual field of data, simply click in the field.


When copying values from a table, you can:

• Click-and-drag the mouse over a desired range of results

• Select an entire column of data by clicking the columnheading

• Select an entire row of data by clicking the row selectorbutton

• Select the entire table of data by clicking the button on thetop left corner of the table

4 From the Edit menu, click Copy (or Copy with Format). If youchoose Copy with Format, in the Copying dialog box, checkthe items you want included with the value (Label, Units orBasis), and click OK.

5 Go to the appropriate location in another Windows application,where you wish to paste the active link.

6 From the Edit menu in the other application, choose PasteSpecial.

7 In the Paste Special dialog box, click the Paste Link radiobutton and make sure you are pasting as text by selecting Textin the As box.

8 Click OK to close the Paste Special dialog box.

Creating Active LinksBetween an AspenProperties Result andanother WindowsApplication


Now an active link has been established between AspenProperties (the source document) and another application.

9 When you exit, be sure you save both the Aspen Properties fileand the other application file. If you do not, the link will notwork when you open the files. If you save the link source file(Aspen Properties in this case) with another name, you mustsave the link container (other application file) after saving theAspen Properties run.

The link source is the program that is providing the data.

The link container is the program into which you paste the link.

In this example, the property analysis results will be copied withunits, and pasted into an Excel spreadsheet as an active link.

1 Open the Property Analysis Results form.

2 Click Total Temp column to select temperature of the phaseequilibrium calculations.

Example of CreatingActive Links from AspenProperties Results intoExcel


3 From the Edit menu, click Copy with Format.

4 In the Copying dialog box, check the Unit checkbox, then clickOK.

5 Open the Excel spreadsheet, and select the cell where you wantto create the link to the Aspen Properties temperature results.

6 From the Edit menu in Excel, choose Paste Special.

7 In the Paste Special dialog box, click the Paste Link radiobutton.

8 Select Text in the As: list, and click OK.The temperature and units are copied into the specifiedlocation.


The pasted value is an active link between Aspen Properties (thesource document) and the Excel spreadsheet (the destinationdocument.) As inputs are changed in the Aspen Properties analysisspecification (such as pressure), and the calculation is rerun togenerate new results, the active link displayed in the Excelspreadsheet will reflect the changes.

You can review the source of the link in Excel by selecting thelinked cell in Excel. The source will display in the Excel FormulaBar below the toolbar.

You can view and modify the status of the link in Excel byselecting Links from the Edit menu.

In addition to creating active links from Aspen Properties to otherapplications, you can also create active links from otherapplications such as Word or Excel, to input fields within AspenProperties calculations. This can be used to create a simpleinterface to your calculation models for non Aspen Properties users(e.g. operators or other engineers.)

1 Make sure you have:

• Aspen Properties open at the completed calculation whereyou will add the active link

• Another Windows application open at the source file fromwhere you will originate the active link to an AspenProperties input field

2 In the source file of the other application, select theinformation to be linked.

For example, in Excel, click in the cell containing the data tobe linked.

3 From the Edit menu in the other application, click Copy.

4 In Aspen Properties, open the appropriate input form, andselect the field where the information will be pasted to createthe active link.

5 From the Edit menu in Aspen Properties, click Paste Special.

6 In the Paste Special dialog box, click the Paste Link button andensure you are pasting as text by selecting Text in the As list.

7 Click OK to close the Paste Special dialog box.Now an active link has been established between anotherapplication (the source document) and Aspen Properties (thedestination document); if you change a value in the sourcedocument, the change will be reflected on the appropriateAspen Properties input forms.

8 When you exit, ensure you save both the Aspen Properties fileand the other application file. If you do not, the link will not

Creating Active Linksfrom a WindowsApplication to AspenProperties InputFields


work when you open the files. If you save the link source (theother application in this case) with a different file name, youmust save the link container (Aspen Properties) after saving theother application file.

In this example, an active link will be established from Excel thatcontrols the pressure of a Txy property analysis in AspenProperties.

1 Open the Excel spreadsheet to display the data from where youwill establish the link (the source file.)

2 Select the cell containing the information that will be linked.


4 In the Aspen Properties problem, open the Properties AnalysisInput Temperature/Pressure sheet, and select the Pressure valuefield.

Example of Creating aLink from Excel to anAspen Properties InputField


5 From the Edit menu in Aspen Properties, click Paste Special.

6 In the Paste Special dialog box, click the Paste Link radiobutton and make sure you are pasting as text by selecting Textin the As list.

7 Click OK to close the Paste Special dialog box.The pressure field on the Temperature/Pressure sheet is now anactive link to the source cell in the Excel spreadsheet. Anychanges made to the linked cell in the Excel spreadsheet willautomatically be reflected in the calculation input.


To illustrate the effect of the active link established in thisexample:

1 Open the Excel spreadsheet, and change the pressure in thelinked cell from 760 to 1000.

2 Open the Properties Analysis Input Temperature/Pressure sheetagain, and note that the new value for Puressure has beenautomatically changed.

Saving and Opening Files with ActiveLinksIf you create active links between Aspen Properties and otherWindows programs, you must follow a few rules to ensure that thelinks continue to work when you save files and open them again.You should understand the following terms:

• The link source is the program that is providing the data.

• The link container is the program into which you paste the link.

For example, if you copy data from Aspen Properties and use PasteSpecial to paste a link into Excel, Aspen Properties is the linksource and Excel is the link container.

See one of the following topics:

• Saving files with active links

• Opening files with active links

When you save files with active links:

• Be sure to save both the link source file and the link containerfile. If you do not, the link will not be there when you open thefiles again.

• If you save the link source with a different name (for example,using Save As), you must save the link container after savingthe link source. This is because the link container contains thefile name of the link source.

• If you have active links in both directions between the twoapplications and you change the name of both files, you mustdo three Save operations:

• Save the first application with a new name

• Save the second application with a new name

• Save the first application againFor example, if you have links in both directions betweenAspen Properties and Excel:

Saving Files withActive Links


• Use Save As in Aspen Properties to save the run asMYRUN

• Go to Excel and use Save As

• Return to Aspen Properties and Save

Note: Links are saved when you save in Aspen PropertiesDocument format (.apw) or Aspen Properties Backup format(.bkp).

When you open the link source file, there is nothing special thatyou need do.

When you open the link container file, you will usually see adialog box asking you if you want to re-establish the links.Applications will behave differently or may show different dialogboxes.

If you:

Click Then And

No The link will not be active Any changes you make in thelink source will not be reflectedin the link container.

Yes Windows will re-establish thelink and open the link sourceapplication in background. Thatis, the application will be openand running, but there will beno visible windows for theapplication.

You will not see the applicationon the Windows taskbar. Youmight notice a pause asWindows activates theapplication.

In some cases, when the link source is running in background, youmight want to make the application visible (have its windowsdisplayed) so that you can make changes.

In some cases, when the link source is running in background, youmight want to make the application visible (have its windowsdisplayed) so that you can make changes.

For example, you may be using Excel (as link source) to supplypressure data to an Aspen Properties calculation (the linkcontainer). Normally, you can just open Aspen Properties, re-establish the links, and run the calculation. But if you want tochange the pressure data or add links to a another piece of data inthe Excel spreadsheet, you need to make Excel visible.

The method to make the link source application visible depends onthe application:

• For some applications, for example Aspen Properties andMicrosoft Word, you can open the file in the normal way using

Opening Files withActive Links

Making the Link SourceVisible


Open from the File menu or double-clicking the file inWindows Explorer.

• For other applications, like Excel, if you try to open the file inthe normal way, you will receive a message that the file islocked or in use by another user. If you proceed and open thefile, you are actually working on another copy of the documentand links will not work properly.

Because of problems with some applications, follow this procedureto make the link source application visible:

1 From the Edit menu in the link container application, selectLinks.

The Links dialog box appears.

2 In the Links dialog box, select the source file and click OpenSource.

Now the link source application is visible. The application willappear on the Windows taskbar.

Microsoft Excel has an option which you must use to ensure thatlinks are correctly re-established when you open files with activelinks. To check the option:

1 In Excel, from the Tools menu, click Options.

2 In the Options dialog box, click the Calculations tab.

3 Ensure the Update Remote References checkbox is selected.There is also an option to Save External Link Values. Thiscontrols the behavior of Excel when you have links but do notre-establish them when you open the file or the links becomebroken.

If this option is Excel will display

Selected The last value it had before the link was broken

Clear An error

Updating References inExcel

Aspen Properties 11.1 User Guide Using the Aspen Properties ActiveX Automation Server • 20-1

C H A P T E R 20

Using the Aspen PropertiesActiveX Automation Server

OverviewSee one of the following topics for help on the Aspen PropertiesActiveX Automation Server:

• About the Automation server

• Viewing the properties and methods of Aspen Propertiesobjects

• Objects exposed by the Automation server

• Using the Variable Explorer to navigate the tree structure

• Navigating the tree structure in the Automation interface

• Data values and Node attributes

• Physical quantities and Units of Measure

• Referencing non-scalar data

• Controlling a calculation problem

This topic assumes that you are familiar with Visual Basic andunderstand the concepts of object-oriented programming.

The examples in this topic use Visual Basic 5.0 and Visual Basicfor Applications (VBA) as the Automation Client. Examples arebased on the thiazole example problem which is provided with thestandard Aspen Properties installation as a backup file namedthiazole.aprbkp. If you installed Aspen Properties in the defaultlocation, this file is inC:\Program Files\AspenTech\Aspen Properties 11.1\GUI\xmp.

20-2 • Using the Aspen Properties ActiveX Automation Server Aspen Properties 11.1 User Guide

About the Automation ServerThe Aspen Properties Windows user interface is an ActiveXAutomation Server. The ActiveX technology (also called OLEAutomation) enables an external Windows application to interactwith Aspen Properties through a programming interface using alanguage such as Microsoft’s Visual Basic. The server exposesobjects through the COM object model.

With the Automation interface, you can:

• Connect both the inputs and the results of Aspen Propertiescalculations to other applications such as design programs ordatabases.

• Write your own user interface to an Aspen Properties model.You can use this interface to distribute your model to otherswho can run the Aspen Properties model without learning touse the Aspen Properties user interface.

In order to use the Aspen Properties Automation Server, you must:

• Have Aspen Properties installed on your PC

• Be licensed to use Aspen Properties

Aspen Plus and Aspen Properties now share the same type library,happ.tlb, which is located in the APrSystem GUI\xeq directory. Ifyou installed the APrSystem in the default directory, this will be:

C:\Program Files\AspenTech\APrSystem 11.1\GUI\xeq

The out-of-process server is AspenProperties.exe. An in-processserver AspenProperties.dll is also available.

Before you can access the Aspen Properties type library fromVisual Basic, in the Visual Basic Project References dialog box,you must check the Aspen Plus GUI 11.1 Type Library box.

Before you can access the Aspen Properties type library fromExcel VBA, in the Excel Tools | References dialog box, you mustcheck the Aspen Plus GUI 11.1 Type Library box.

If Aspen Plus GUI 11.1 Type Library does not exist in the list,click Browse and find happ.tlb in the directory listed above.

Errors may occur in calling methods or accessing properties of theAspen Properties objects. It is important to create an error handlerfor all code which accesses an automation interface. Anautomation interface may return a dispatch error for many reasons,most of which do not indicate fatal or even serious errors.

Unless there is an error handler in place any error will normallycause a dialog box to be displayed on the user’s screen. In VB theerror handler is in the form of an On Error statement, e.g. On Error

Using the AutomationServer

Error Handling


Goto <line>. It is usual to create an error handling subroutinewhich will tidy up and exit the application cleanly if any severeerrors are encountered.

Viewing the Properties and Methodsof Aspen Properties ObjectsThe properties and methods of the Aspen Properties objects maybe viewed in the Automation Client Object Browser:

In Visual Basic 5 and Excel, from the View menu, click ObjectBrowser.

In Excel, the Module sheet must be active for this menu item to bepresent.

Most of the properties of Aspen Properties objects may be setthrough the Automation interface to modify the calculationproblem. However some properties of calculation objects are read-only. If a property is read-only this is shown in the VB ObjectBrowser, but not in the Excel VBA Object Browser.

The objects exposed by Aspen Properties are the HappLS (alsocalled IHapp) and HappIP objects. These are the only objecttypes that the class Happ supports. An Aspen Propertiesapplication object may be declared as an IHapp object or aHappLS object. An in-process Aspen Properties object may bedeclared as a HappIP object. Through one of these objects, theother objects and their properties and methods may be accessed.

The objects exposed by Aspen Properties are as follows:

Object Description

HappLS The Aspen Properties client object

HappIP The Aspen Properties in-process client object

IHNode The Aspen Properties problem input and results data areexposed as a tree structure composed of IHNode objects

IHNodeCol Each IHNode object may own other nodes, and these areorganized in an IHNodeCol collection object

IHAPEngine This object provides an interface to the Aspen Propertiescalculation engine

The following code illustrates a method for creating a new AspenProperties problem from the automation interface:Dim MyAspenProperties As ObjectSet MyAspenProperties =CreateObject("AspenProperties.Document")MyAspenProperties.InitNew2’ Do stuff with Aspen Properties’ When done with Aspen Properties:Set MyAspenProperties = Nothing

Objects Exposed byAspen Properties


The HappLS (IHapp) and HappIP objects are the principal objectsexposed by Aspen Properties. This object provides methods andproperties such as:

• Opening a calculation problem

• Controlling the visibility of the Aspen Properties GUI

• Saving a problem

The following VB example obtains the simulation object for anexisting calculation stored in the backup file thiazole.aprbkp, andsets the Visible property to display the Aspen Properties graphicaluser interface.

Function OpenSimulation() As HappLSDim ihAPSim As HappLSOn Error GoTo ErrorHandler’ open existing simulationSet ihAPSim = _ GetObject("C:\Aspen Properties 11.1\GUI\xmp\thiazole.aprbkp")’ display the GUIihAPSim.Visible = TrueSet OpenSimulation = ihAPSimExit FunctionErrorHandler:MsgBox "OpenSimulation raised error " & Err & ": " & Error(Err)EndEnd Function

The effect of the GetObject reference is to create a process runningthe AspenProperties.exe object server. Any references to the sameproblem file from the same or other processes will connect to thesame running instance of the AspenProperties server.

The following VB example obtains the simulation object for anexisting simulation problem stored in the backup filethiazole.aprbkp, while loading Aspen Properties as an in-processserver, then illustrates the proper way to shut down the in-processserver to allow for reuse by the same process.

Private Sub Command1_Click() Dim aspen As HappIP

Set aspen = CreateObject("aspenproperties.document.IP") aspen.InitFromArchive2 _ "C:\Aspen Properties 11.1\GUI\xmp\thiazole.aprbkp", 0 aspen.Visible = True

’ Close Aspen Plus aspen.Close Set aspen = Nothing

’ VB won’t try to unload libraries until it unloads ’ the form. The Aspen Properties dll needs to be unloaded ’ before reuse by this process. CoFreeUnusedLibraries

End Sub

The HappLS and HappIPObjects

Example of Opening ACalculation

Example of StartingAspen Properties as anIn-Process Server


The final step, calling CoFreeUnusedLibraries, is needed to allowaspenproperties.dll to be unloaded. This allows global variables tobe reinitialized if it is loaded again by the same executable.

The input and results data in an Aspen Properties calculationproblem are organized in a tree structure.

In order to access the data of interest in an Aspen Propertiescalculation, you need to understand and navigate through the treestructure and locate and identify the variables of interest. To dothis, you can use the Variable Explorer in the Aspen PropertiesUser Interface.

Using the Variable Explorer toNavigate the Tree StructureUse the Variable Explorer to view and access variables associatedwith your calculation. The Variable Explorer displays the attributesof each variable in the calculation in a similar way to the DataBrowser.

To open the Variable Explorer:

• From the Tools menu, click Variable Explorer.

The Variable Explorer displays a tree view similar to the DataBrowser. The difference is that the Data Browser displays thevariables conveniently grouped and laid out on forms with prompt

The Aspen PropertiesTree Structure


text, scrolling controls, selection boxes and fields for data entry.The Variable Explorer exposes the underlying variables within thecalculation problem.

The Variable Explorer is important to the Automation user becauseit shows the names and the structure of the variables which may beaccessed through the Automation interface.

Note: The Variable Explorer is read-only. You cannot use theVariable Explorer to change values or other attributes of variables.If you navigate through the tree structure in the Variable Explorer,it is possible to create new objects which you may not be able todelete. For this reason, you should save your Aspen Properties runbefore using the Variable Explorer and not save it after you use theVariable Explorer.

This example gives instructions for using the Variable Explorer toaccess data in the RadFrac block (Block B6) in pfdtut.bkp.

1 From the Tools menu, click Variable Explorer to open theVariable Explorer.

The tree view on the left displays just the node labeled Root.

2 Double-click on the Root folder icon or click on the + icon todisplay the nodes immediately below this: Data, Unit Table andSettings.

3 Expand Data to display the next level of nodes: Setup throughto Results Summary.

4 Expand the Blocks icon to reveal a list of blocks on theflowsheet: B1 through B6.

5 Expand B6 to display nodes labeled Input through to WorkResults.

6 Expand Input to display a list of nodes labeled Unit Set throughto Y_EST.

These nodes represent the calculation input data for theRadFrac block. For example, below the Input node, the nodelabeled NSTAGE holds the input value for the number ofstages in the column.

7 Click on the Output node to display a list of nodes labeled UnitSet through Y_MS.

These nodes represent the output data for the RadFrac block.For example, below the Output node, the node labeledBU_RATIO holds the result value for the boilup ratio.

The Path to Node field of the Variable Explorer displays thepath to the node which is currently open. From this field, you

Example of Using theVariable Explorer


can copy and paste directly into your program. To do this,complete these steps:

8 Select the text in the Path to Node field, then click the rightmouse button.

9 From the menu that appears, click Copy.

10 Go to your application (for example, Visual Basic or the ExcelModule sheet).


Navigating the Tree Structure in theAutomation InterfaceThe tree structure observed in the Data Browser is reflected in theAutomation interface.

The objects in an Aspen Properties calculation are exposed as atree structure of IHNode node objects. The root node of the tree isobtained by the Tree property of IHapp.

Each IHNode object may have zero or more offspring IHNodeobjects. Each IHNode object has a Dimension property whichdetermines how the offspring nodes are organized. A leaf node (i.e.one with no offspring) has a Dimension of zero.

The offspring nodes of a node object may be obtained as acollection object, IHNodeCol from the Elements property of anIHNode object.

To illustrate this, consider this example.

Sub GetCollectionExample(ihAPsim As IHAPP)’ This example illustrates use of a collection objectDim ihRoot As ihNodeDim ihcolOffspring As IHNodeColDim ihOffspring As ihNodeDim strOut As StringOn Error GoTo ErrorHandler’get the root of the treeSet ihRoot = ihAPsim.Tree’now get the collection of nodes immediately below the RootSet ihcolOffspring = ihRoot.ElementsFor Each ihOffspring In ihcolOffspring strOut = strOut & Chr(13) & ihOffspring.NameNextMsgBox "Offspring nodes are: " & strOut, , "GetCollectionExample"Exit SubErrorHandler:MsgBox "GetCollectionExample raised error" & Err & ": " &Error(Err)End Sub

Example to Illustratea Collection Object


The collection object ihcolOffspring contains the collection ofnodes immediately below the root, i.e. those nodes with the labelsData, Unit Table and Settings as observed in the Variable Explorer.

Nodes within each collection object may be accessed in one of twoways:

• You can iterate through the collection object using a For Each… Next structure, accessing each node in turn.

• You can access a node explicitly using the Item property of theIHNodeCol object. In order to identify a particular item in acollection, the Item property takes one or more arguments.Each argument is either a string specifying the label or itemname of an offspring node in the next level of the tree, or aninteger specifying the ordinal number of the node in thecollection of offspring nodes. The number of argumentsrequired to the Item property is given by the Dimensionproperty of the parent.

Thus:For Each ihOffspring In ihcolOffspring...Next

iterates through each node in the ihcolOffspring collection, and

Set ihDataNode = ihcolOffspring.Item("Data")

obtains the node with the label "Data". Note that the item namesare case sensitive.

The Dimension property determines the number of argumentsrequired:if ihcolOffspring.Dimension = 1 then Set ihDataNode = ihcolOffspring.Item("Data")else if ihcolOffspring.Dimension = 2 then Set ihDataNode = ihcolOffspring.Item("Data","id2")endif

The Item property is the default property of IHNodeCol, so thisstatement may be abbreviated simply by writing:Set ihDataNode = ihcolOffspring("Data")

To navigate down the tree you can chain the Item propertyreferences together. For example, to get to the node labeledNSTAGE which represents the number of stages in a RadFracblock:Set ihNStageNode = ihAPsim.Elements("Data"). _ Elements("Blocks").Elements("B6"). _ Elements("Input").Elements("NSTAGE")

A more concise notation is also available to navigate down thetree. This simply allows the item names to be chained together,

Dot Notation forNavigating the Tree


without specifying either the Elements or the Item properties. Forexample, the above assignment may be written:Set ihNStageNode = ihAPSim.Tree.Data.Blocks.B6.Input.NSTAGE

However, although this ’dot’ notation is convenient in manysituations it has some restrictions:

• It will only work if the item names are consistent with thesyntax of an identifier within the language used by theautomation client, in this example Visual Basic. So the itemname must not contain embedded spaces or special characters.For example the item name "Unit Table" would be invalid inthis notation.

• Certain node types do not support the dot notation. The nodetypes that do not support dot notation are connection, port,setting table, route, label, & unit table.

Data ValuesOnce you have the leaf node containing the data value of interest,you can obtain the data value associated with the node from theValue property. Data values have an associated data type which isheld in the ValueType property.

ValueType returns one of the following:

ValueType Description Visual Basic Data Type

0 Value not defined

1 Integer Long

2 Real Double

3 String String

4 Node IHNode

Note: Aspen Properties returns 32bit integer and 64bit real values.Therefore when using Visual Basic, integer and real valuedproperties should be assigned to Long and Double variablesrespectively in order to avoid potential overflow errors.

Node AttributesYou can obtain information called attributes about the node fromthe AttributeValue and AttributeType properties. These take anattribute number argument which is an enumerated value fromthe HAPAttributeNumber class.

See one of these topics to see some commonly used attributes andtheir descriptions.


The Attribute Name corresponds to the field in the VariableExplorer.

• Value-related Attributes

• Meta-data Attributes for Records

• Attributes for Variable Nodes

• Attributes for Multi-dimensioned Variables Nodes

• Other attributes

You can see the full range of possible values and descriptions inthe Object Browser of your Automation client (e.g., VB5). Ingeneral, you will only need a small subset of the attributes.

Each node typically only supports a subset of the attributes. Youcan check whether an attribute is supported by querying theAttributeType for the attribute. The attribute types returned are asshown above for ValueType. If the AttributeType property returnsa value of zero for an attribute then the attribute is not defined forthat node.

This table shows commonly used value related attributes:

AttributeName

HAP_AttributeNumber Description

Value HAP_VALUE The current value

PhysicalQuantity

HAP_UNITROW The row in the Unit Table for the physical quantity of thevalue

Units ofMeasure

HAP_UNITCOL The column in the Unit Table for the physical quantity of thevalue

Basis HAP_BASIS The basis e.g. MOLE or MASS for a value

Option List HAP_OPTIONLIST A node whose offspring contain the valid values for this node

This table shows commonly used meta-data attributes for records:

AttributeName

HAP_AttributeNumber Description

Record Type HAP_RECORDTYPE If the node is record structured, e.g. a block or a stream, thisproperty is a string containing the record type, e.gRADFRAC for a RADFRAC block and MATERIAL for amaterial stream.

CompletionStatus

HAP_COMPSTATUS Returns an integer code giving completion status. Bit masksfor interpretation are available in the enumHAPCompStatusCode.

Value-relatedAttributes

Meta-data Attributesfor Records


This table shows commonly used attributes for variable nodes:

Attribute Name HAP_AttributeNumber Description

Output HAP_OUTVAR Is the variable node a results variable (read-only)

Enterable HAP_ENTERABLE Can the value attribute be modified?

Upper Limit HAP_UPPERLIMIT The upper limit on the value attribute.

Lower Limit HAP_LOWERLIMIT The lower limit on the value attribute.

Default Value HAP_VALUEDEFAULT The default value for the value attribute.

Prompt HAP_PROMPT A descriptive prompt for the node.

This table shows commonly used attributes for multi-dimensionedvariables nodes:


First Scrolled Pair HAP_FIRSTPAIR If the variable uses paired scrolling, the 1 based indexof the first item of the pair.

This table shows a commonly used attribute:


Has Children HAP_HASCHILDREN Returns True if the node has offspring nodes.

Physical Quantities and Units ofMeasureFor a value which represents a physical quantity, there are twoimportant attributes:

• The physical quantity (for example, temperature or pressure)

• The units of measurement in which the physical quantity isexpressed (for example, degrees Kelvin or degrees Fahrenheit)

The following sections describe how to:

• Retrieve the physical quantity and the units for a value

• Convert a value to a different units of measurement

• Change the units in the Aspen Properties run

You can retrieve:

• Units of measure for a value as a string

• Physical quantity and units of measure as references to the UnitTable

Attributes forVariable Nodes

Attributes for Multi-dimensionedVariables Nodes

Other Attributes

Retrieving Units ofMeasure


The unit of measurement symbol for a value can be obtained fromthe UnitString property.

Example of Using Units of Measure

The following subroutine uses the UnitString property to displaythe outlet pressure of a flash block together with the unit ofmeasurement.

Sub UnitStringExample(ihAPSim As IHApp)’ This example retrieves the units of measurement symbol for a’ variableDim ihPresNode As ihNodeOn Error GoTo ErrorHandlerSet ihPresNode = ihAPSim.Tree.Data.Blocks.B3.Output.B_PRESMsgBox "Flash pressure is: " & ihPresNode.Value & Chr(9) & _ ihPresNode.UnitString, , "UnitStringExample"Exit SubErrorHandler:MsgBox "UnitStringExample raised error " & Err & ": " & Error(Err)End Sub

Physical quantities and the corresponding units of measurement aredescribed in Aspen Properties by references to a Unit Table.Sometimes it is convenient to use the units table directly, instead ofdealing with the UnitString of a particular value.

The unit table consists of rows representing physical quantitiesand columns representing the units of measurement in which thequantities can be expressed. The unit table is exposed in theautomation interface below the root node as a node labeled "UnitTable". The elements in the collection below the Unit Table noderepresent the rows of the table i.e. physical quantities. The labels ofthese nodes are the names of the physical quantities. Below eachphysical quantity node is a collection of nodes whose labels arestrings representing the symbols of the units of measurement inwhich the owning physical quantity may be expressed.

For a node in the tree containing a physical value, the physicalquantity, or Unit Table row number, is obtained by reference to theproperty AttributeValue(HAP_UNITROW). The unit ofmeasurement symbol, or Unit Table column number, is referencedby the property AttributeValue(HAP_UNITCOL). Note that theattribute values are actual row and column numbers and that whenreferencing the row numbers with the Unit Table collections, youmust subtract one from these values.

You can retrieve a value in a specific unit with the ValueForUnitproperty. The ValueForUnit property takes two arguments, thedesired unit row and the desired unit column.

Example of Converting Units of Measure

Retrieve the pressure of block B3, both in the units specified in therun (psi) and in atm. atm is column 3 in the Unit Table.

Units of Measure as aString

The Units Table

Converting the Unitsof Measure for aValue


Sub UnitsConversionExample(ihAPSim As IHApp)’ This example retrieves a value both in the display units and an alternativeDim ihPres As ihNodeDim nRow As LongDim nCol As LongDim strDisplayUnits As StringDim strConvertedUnits As StringOn Error GoTo ErrorHandlerSet ihPres = ihAPSim.Tree.Data.Blocks.B3.Output.B_PRES’ retrieve the attributes for the display units (psi)nRow = ihPres.AttributeValue(HAP_UNITROW)nCol = ihPres.AttributeValue(HAP_UNITCOL)strDisplayUnits = UnitsString(ihAPSim, nRow, nCol)’select the alternative unit table column (atm)nCol = 3strConvertedUnits = UnitsString(ihAPSim, nRow, nCol)MsgBox "Pressure in Display units: " & ihPres.Value & _ " " & strDisplayUnits & Chr$(13) & _ "Pressure in Converted units: " & _ ihPres.ValueForUnit(nRow, nCol) & " " & strConvertedUnits, _ , "UnitsConversionExample"Exit SubErrorHandler:MsgBox "UnitsConversionExample raised error " & Err & ": " & Error(Err)End SubPublic Function UnitsString(ihAPSim As IHApp, nRow As Long, nCol As Long)’ This function returns the units of measurement symbol given’ the unit table row and columnOn Error GoTo UnitsStringFailedUnitsString = ihAPSim.Tree.Elements("Unit Table"). _ Elements(nRow - 1).Elements.Label(0, nCol - 1)Exit FunctionUnitsStringFailed:UnitsString = ""End Function

You can use the HAP_UNITCOL attribute to directly change theunits of measurement in the Aspen Properties run.

Changing the HAP_UNITCOL attribute value has a different effectdepending on whether the value in an Input or Output value, asfollows:

• Changing the HAP_UNITCOL attribute of an output value willconvert the retrieved output value into the selected unit ofmeasurement. This is equivalent to changing the units on aResults sheet in the Aspen Properties GUI.

• Changing the HAP_UNITCOL attribute for an input valuenode will change the input specification units. It does notconvert the value into the selected unit of measurement. This isequivalent to changing the units on an Input sheet in the AspenProperties GUI.

Changing the Units ofMeasure for theAspen PropertiesRun


Sub UnitsChangeExample(ihAPsim)Dim ihPres As ihNodeOn Error GoTo ErrorHandlerSet ihPres = ihAPsim.Tree.Data.Blocks.B3.Output.B_PRESMsgBox "Pressure in default units: " _ & ihPres.Value _ & Chr(9) & ihPres.UnitString’ change units of measure to barihPres.AttributeValue(HAP_UNITCOL, True) = 5MsgBox "Pressure in selected units: " _ & ihPres.Value _ & Chr(9) & ihPres.UnitStringExit SubErrorHandler:MsgBox "UnitsChangeExample raised error " & Err & ": " _ & Error(Err)End Sub

Referencing Non-Scalar Variables inthe Automation InterfaceMost of the data in a calculation problem is organized into arrays,lists or tables, and therefore is contained in multi-valued variables.

Non-scalar data is accessed through the automation interface onevalue at a time via the Value property of a leaf node. Theorganization of the nodes which yield the values depends bothupon on the number of identifiers required to identify the value,and upon the context. For example:

• A value in a column temperature profile requires the variablename and one additional identifier: the stage number.

• A value in a column composition profile requires the variablename and two additional identifiers: the stage number and thecomponent.

• A reaction coefficient within a reactor requires the variablename and three additional identifiers: the reaction number, thecomponent and the substream.

Once a multi-valued variable node is located, selection ofidentifiers to reach the required individual value involvestraversing down the tree. In some cases a single node traversalrepresents selection of a single identifier. In other cases traversal ofa node represents selection of more than one identifier. Each nodehas the property Dimension. If the value of Dimension is > 0 thenthe node has offspring. The value of the Dimension property for anode determines the number of identifiers associated with anoffspring of that node. Dimensions are referenced by an offset; thefirst dimension number is zero and the last dimension number isthe value of the Dimension property minus one.

Example of ConvertingUnits of Measure


Offspring nodes are obtained in one of two ways:

• Using an iterator to loop through the collection object. Forexample, using a For Each loop in Visual Basic

• Using the Item property of the collection object and specifyingan argument for each Dimension of the collection. Theargument may be either:

• An integer Location (also known as RowNumber) whichrepresents the ordinal number within the dimension. Thefirst Location in each dimension is numbered zero.

• A string Label which identifies the offspring node withinin the Dimension.

For each dimension you can obtain the number of valid locationsor labels from the RowCount property of the collection.

Note: Collections are not guaranteed to be in any particular order.If it is important to you to access the items in a collection in aparticular order, use the string Labels of the items to access eachone in its proper order. Use For Each loops or loops over theinteger Location values only when you need to process allelements of a collection and order is not important.


The temperature profile in a RadFrac column is an example of avariable with a single identifier. For the pfdtut calculation results,the temperature profile is displayed in the Data Browser in tabularform under Blocks>B6>Profiles>TPFQ.

The same information is located in the Variable Explorer under theRoot>Data>Blocks>B6>Output>B_TEMP variable node. Underthis node there are fifteen leaf nodes labeled 1 through 15,corresponding to the temperatures on the stages.

See illustration.

To obtain the B_TEMP variable node:Set ihTVar =ihAPSim.Tree.Data.Blocks.B6.Output.B_TEMP

Next, create a simple iteration loop to access the offspring nodesrepresenting the stages.For Each ihStage In ihTVar.Elements..Next ihStage

The identifier representing the stage number is retrieved by theName property of the stage node. The temperature value isretrieved from the Value property of the stage node.

Accessing VariablesWith a SingleIdentifier: ColumnTemperature Profile

Example Showing How toAccess ColumnTemperature Profilethrough the AutomationInterface


Sub TempProfExample(ihAPsim)’ This example retrieves values for a non-scalar variable with one identifierDim ihTVar As ihNodeDim ihStage As ihNodeDim strOut As StringOn Error GoTo ErrorHandlerSet ihTVar = ihAPsim.Tree.Data.Blocks.B6.Output.B_TEMPstrOut = ihTVar.Elements.DimensionName(0) & Chr(9) & ihTVar.NameFor Each ihStage In ihTVar.Elements strOut = strOut & Chr(13) & ihStage.Name _ & Chr(9) & Format(ihStage.Value, "###.00") _ & Chr(9) & ihStage.UnitStringNext ihStageMsgBox strOut, , "TempProfExample"Exit SubErrorHandler:MsgBox "TempProfExample raised error " & Err & ": " & Error(Err)End Sub

The liquid composition profile for RadFrac is an example of avariable with two identifiers. For the pfdtut calculation results, thevariable X in the Variable Explorer tree view is shown in thisdiagram.

The first level of nodes below the variable X represents the stagesin the column and each node has the Name property set to the stagenumber. The second level of nodes contains the nodes for each ofthe component compositions and the Name property of these nodes

Accessing Variableswith 2 Identifiers:Column CompositionProfile


is the component id. The Value property of the second level nodeis the composition of the component in the stage represented by thefirst level node.

The following code fragment illustrates how to retrieve thecomponent compositions from this structure. It contains two nestedloops which iterate through the levels to access the value nodes.

Public Sub CompProfExample(ihAPsim As IHApp)’ This example retrieves values for a non-scalar variable with two’ identifiersDim ihTrayNode As ihNodeDim ihXNode As ihNodeDim ihCompNode As ihNodeDim strOut As StringOn Error GoTo ErrorHandlerSet ihXNode = ihAPsim.Tree.Data.Blocks.B6.Output.Elements("X")For Each ihTrayNode In ihXNode.Elements For Each ihCompNode In ihTrayNode.Elements strOut = strOut & Chr(13) & ihTrayNode.Name & _ Chr(9) & ihCompNode.Name & Chr(9) & _ ihCompNode.Value Next ihCompNodeNext ihTrayNodeMsgBox strOut, , "CompProfExample"Exit SubErrorHandler:MsgBox "CompProfExample raised error " & Err & ": " & Error(Err)End Sub


This illustration shows the Variable Explorer tree view for the theRStoic reactor block B2 in the pfdtut calculation.

In the RStoic reactor model, the stochiometric coefficients of thereactions are held in the input variables COEF and COEF1 whichrepresent the reaction coefficients for the reactants and products,respectively.

Both these nodes have a list of offspring nodes, each of whichrepresents a reaction equation.

As this block has only one reaction, both COEF and COEF1 havejust one offspring node labeled "1" representing the single reactionwith the reaction number "1".

The reaction node has two dimensions so the Dimension propertyof this node returns a value of 2. There are two identifiersassociated with each offspring. The identifier for the firstdimension is the component of the reactant. The identifier for thesecond dimension is the substream, in this case the MIXEDsubstream.

The reaction node is an example of a node which uses pairedscrolling of identifiers. Here the only significant offspring nodesare those with the same row number in each dimension. The

Accessing VariablesWith 3 Identifiers:Reaction Coefficients


existence of paired scrolling may be determined from the value ofthe property AttributeValue (HAP_FIRSTPAIR). If the node usespaired scrolling of offspring, this property returns the 1-basedindex of the first item of the scrolling pair.

The following example code shows how to retrieve the coefficientsunder the COEF node together with the associated identifiers. Notethat because paired scrolling is used, only the nodes with the samevalue of location in each dimension are accessed.

Sub ReacCoeffExample(ihAPsim As IHApp)’ This example illustrates retrieving values for a non-scalar variable’ with three identifiersDim ihReacNode As ihNodeDim ihCoeffNode As ihNodeDim intOff As LongDim strHeading As StringDim strTable As StringDim nReacCoeff As IntegerOn Error GoTo ErrorHandlerSet ihCoeffNode = ihAPsim.Tree.Data.Blocks.B2.Input.COEF’ loop through reaction nodesFor Each ihReacNode In ihCoeffNode.Elements strHeading = ihCoeffNode.Elements.DimensionName(0) _ & Chr(9) & ihReacNode.Elements.DimensionName(0) _ & Chr(9) & ihReacNode.Elements.DimensionName(1) nReacCoeff = ihReacNode.Elements.RowCount(0) ’ loop through coefficient nodes retrieving component and substream ’ identifiers and coefficient values For intOff = 0 To nReacCoeff - 1 strTable = strTable & Chr(13) & ihReacNode.Name & Chr(9) _ & Chr(9) & ihReacNode.Elements.Label(0, intOff) & Chr(9) _ & Chr(9) & ihReacNode.Elements.Label(1, intOff) & Chr(9) _ & Chr(9) & ihReacNode.Elements.Item(intOff, intOff).Value Next intOff MsgBox strHeading & strTable, , "ReacCoeffExample"Next ihReacNodeExit SubErrorHandler:MsgBox "ReacCoeffExample raised error " & Err & ": " & Error(Err)End Sub


Controlling a Calculation from anAutomation ClientThe Engine property of a Happ object returns a IHAPEngineobject, which is an interface to the calculation engine. The Happand IHAPEngine objects provide methods to enable an Automationclient program to run and control a calculation.

The following code fragment illustrates how a user is prompted fora calculation parameter, the calculation is re-run and the updatedresults are displayed to the user.

Public Sub RunExample(ihAPsim As IHApp)’ This example changes a calculation parameter and’ re-runs the calculationDim ihEngine As IHAPEngineDim nStages As VariantDim strPrompt As StringOn Error GoTo ErrorHandlerSet ihEngine = ihAPsim.EngineEditCalculation:nStages = ihAPsim.Tree.Data.Blocks.B6.Input.Elements("NSTAGE").ValuestrPrompt = "Existing number of stages for column B6 = " & nStages _ & Chr(13) & "Enter new value for number of stages."nStages = InputBox(strPrompt)If (nStages = "") Then GoTo finish’ edit the calculationihAPsim.Tree.Data.Blocks.B6.Input.Elements("NSTAGE").Value = nStages’ run the calculationihAPsim.Run’ look at the status and resultsCall ListBlocksExample(ihAPsim)Call TempProfExample(ihAPsim)GoTo EditCalculationfinish:Exit SubErrorHandler:MsgBox "RunExample failed with error " & Err & Chr(13) & Error(Err)End Sub


Members of Aspen PropertiesClassesThis section lists the members of each of the exposed AspenProperties classes.

Standard VB Properties and Properties to Manipulate the Main Window

Name and ArgumentsMemberType

Read-only Description

Activate() Sub Activate the application

Application As Happ Property Yes Returns the application of the object

FullName As String Property Yes Returns the full name of the application

Name As String Property Yes Returns the name of the application

Parent As Happ Property Yes Returns the creator of the object

Visible As Boolean Property Returns the visible state of the application

Properties to Access Other Parts of the Object Model



Engine AsIHAPEngine

Property Yes Return the interface to the calculation engine

Tree As IHNode Property Yes Get top node of file

Basic File Operations



Save() Sub Saves current file

SaveAs(filename AsString, [overwrite])

Sub Saves current file under new name

Restore(filename AsString)

Property Yes Restores, or merges, an archive file into the currentproblem

WriteArchive(filename As String)

Sub Exports a archive file.

Members of ClassesHappLS and HappIP


Initialization Methods to be Used with CreateObject()



InitFromArchive(filename As String)

Sub Opens an archive and initializes

InitFromFile(filenameAs String, [readonly])

Sub Opens a file and initializes

InitFromTemplate(filename As String)

Sub Opens a template and initializes

InitNew([filename],[overwrite])

Sub Initializes a new, untitled tree

Basic Run Operations

Name and ArgumentsMember Type Read-only Description

Reinit() Sub Reinitialize the calculation case. To reinitializespecific blocks or streams, use the Reinit member ofthe IHAPEngine class.

Run() Sub Run the calculation case.

Selection Buffer Operations Used to do Cut and Paste Strictly ViaAutomation


DeleteSelection(KeyAs String)

Sub Delete a selection buffer.

NewSelection(Key AsString) As IHSelection

Function Create and return a new selection buffer.

SaveSelection(Key AsString)

Sub Save a selection buffer.

Selection(Key AsString) As IHSelection

Property Yes Retrieve a selection buffer.

Standard VB Properties


Application As Happ Property Yes Returns the application of the object.

Parent As Happ Property Yes Returns the creator of the object.

Properties to Access Other Parts of the Object Model


Dimension As Long Property Yes Return the number of dimensions in the directory (0for scalar).

Elements AsIHNodeCol

Property Yes Return a collection object containing the node’soffspring nodes

Members of ClassIHNode


Access Data Values


Read-onlyDescription

AttributeType(attrnumber AsInteger) As Integer

Property Yes Get type of attribute for attrnum:1=int2=real3=string4=node5=memory block(see Enum HAPAttributeNumber for possible values).

AttributeValue(attrnumbe As Integer,[force])

Property Get the value of the attribute for attrnum (see EnumHAPAttributeNumber for possible values).

HasAttribute(attrnumber AsInteger) As Boolean

Property Yes Checks whether attribute is defined for attrnum (seeHAPAttributeNumber for possible values).

SetValueAndUnit(Value, unitcol AsInteger, [force])

Sub Store the value attribute and the Unit of Measurementattribute of the object simultaneously.

SetValueUnitAndBasis(Value, unitcol AsInteger, basis AsString, [force])

Sub Store the value attribute, the Unit of Measurementattribute, and the basis for the object simultaneously.

Value([force]) Property Get the value attribute of the object.

ValueForUnit(unitrowAs Integer, unitcol AsInteger)

Property Gets the value in the specified units.

ValueType As Integer Property Yes Get type of value attribute:0=not defined1=int2=real3=string4=node5=memory block

Helper Methods



FindNode(path AsString) As IHNode

Function Navigate to a different node.

Name([force]) AsString

Property Returns the name of the object (force argument isunused).

UnitString As String Property Yes Returns the unit of measurement symbol of the nodevalue as a string.


Methods Used to Manipulate the Data



Clear() Sub Clear contents of the node.

Delete() Sub Delete element.

RemoveAll() Sub Remove all elements.

Standard VB Properties

Name and ArgumentsMember Type Read-only

Description

Application As Happ Property Yes Returns the application of the object.

Parent As Happ Property Yes Returns the creator of the object.

Main Navigation Method



Item(loc_or_name,[loc_or_name2],[loc_or_name3],[loc_or_name4],[loc_or_name5]) AsIHNode

Property Yes Given a set of indices or names, returns an element inthe collection

Principal Data Manipulation Methods



Add([loc_or_name],[loc_or_name2],[loc_or_name3],[loc_or_name4],[loc_or_name5]) AsIHNode

Function Creates and adds a child of type:1 = scalar4 = list5 = named list, with value type of:0=not defined1=int2=real3=string4=node5=memory block.

Insert(element AsIHNode,[loc_or_name],[loc_or_name2],[loc_or_name3],[loc_or_name4],[loc_or_name5])

Sub Inserts an element into collection.

InsertRow(dimensionAs Long, location AsLong)

Sub Inserts a new row at location in the specified dimension,dim.

Members of ClassIHNodeCol




Remove(loc_or_name,[loc_or_name2],[loc_or_name3],[loc_or_name4],[loc_or_name5]) AsIHNode

Function Removes an element.

RemoveRow(dimension As Long,location As Long)

Sub Removes a row at location in the specified dimension,dim.

Important Properties About the Data



Dimension As Long Property Yes Returns the number of dimensions in the directory.

Label(dimension AsLong, location AsLong, [force]) AsString

Property Returns the row label for the specified row location inthe specified dimension (force argument is unused).

LabelLocation(LabelAs String, dimensionAs Long) As Long

Property Yes Returns the location, or row number, of the label alongthe dimension, dim.

RowCount(dimensionAs Long) As Long

Property Yes Returns the number of elements in the dimension.

Other Properties About the Data


Description

Count Property Yes Returns total number of object slots in collection.

DimensionName(dimension As Long)As String

Property Yes Gets a display name for the given dimension for variableor table.

LabelNode(dimensionAs Long, location AsLong, [Label]) AsIHNode

Property Yes Returns a node for manipulating the label.

IsNamedDimension([dim]) As Boolean

Property Yes Returns whether the rows for this dimension of thecollection are named.

ItemName(location AsLong, [dim], [force])As String

Property Returns name or row name for element at location (forceargument is unused).

LabelAttribute(dimension As Long,location As Long,attrnum As Integer,[force])

Property Returns the value of an attribute for the label in the row,location, along the dimension, dim, for attrnum (seeHAPAttributeNumber for possible values), (forceargument is unused).



Description

LabelAttributeType(dimension As Long,location As Long,attrnum As Integer) AsInteger

Property Yes Returns the type of an attribute for the label in the row,location, along the dimension, dim, for attrnum (seeHAPAttributeNumber for possible values).

Basic Run Operations



MoveTo(object_typeAsIAP_MOVETO_TYPE,[object_id])

Sub Move current calculation step to object or begining ofsequence.

Reinit([object_type],[object_id])

Sub Reinitialize all or portion of calculation (if object_type isused it must be an IAP_REINIT_TYPE.)

Run() Sub Run calculation problem.

Stop() Sub Stop calculation run.

Manipulate Stop Points



AddStopPoint(type AsIAP_STOPPOINT_TYPE,object_id As String,before_or_after AsLong)

Sub Add a stop point, before_or_after:1 = before2 = after.

ClearStopPoints() Sub Clear all stop points.

DeleteStopPoint(indexAs Long)

Sub Delete stop point based on 1-based index.

StopPointCount AsLong

Property Yes How many stop points are set?

GetStopPoint(index AsLong, type AsIAP_STOPPOINT_TYPE,object_id As String,before_or_after AsLong)

Sub Retrieve information about a stop point, index: 1-basedindex of stop point before_or_after: 1 = before , 2 =after.

Members of ClassIHAPEngine


Manipulate the Client-Server Communications



Host(host_type AsLong, [node],[username],[password],[working_directory])As Boolean

Function Connect to host specified by host_type (0-based index ofavailable host types).

HostCount As Long Property Yes Returns the number of host types available to connect to.

HostDescription(host_type As Long)As String

Function Returns a description for the host type specifed by thehost_type index (0-based).

Miscellaneous Option Settings



EngineFilesSettings(file AsIAP_ENGINEFILES)As String

Property Retrieve setting for engine files.

OptionSettings(type AsIAP_RUN_OPTION)As Boolean

Property Retrieve setting for calculation run options.

Aspen Properties 11.1 User Guide Aspen Properties Excel Calculator • 21-1

C H A P T E R 21

Aspen Properties ExcelCalculator

OverviewThis chapter describes how to install and use the Aspen PropertiesExcel Calculator for your property calculation needs fromMicrosoft Excel™.

Topics covered include:

• About Aspen Properties Excel Calculator

• Adding Aspen Properties Excel Calculator to the ExcelEnvironment

• Using Aspen Properties Excel Calculator

• Aspen Properties Excel Functions

• Flash Calculations

• Example of Using the Aspen Properties Excel Calculator

About Aspen Properties ExcelCalculatorMany chemists and engineers use the Excel spreadsheet to buildspecialized models as part of their daily work such as a reactormodel or a program to perform emission calculations. Thesemodels often require physical properties. The Aspen PropertiesExcel calculator provides rigorous physical properties as Excelbuilt-in functions. These functions are easy-to-use, can beintegrated in spreadsheet calculations, and provide full access to allthe property methods and models available in Aspen Properties.You can use these functions to calculate physical properties of pure

21-2 • Aspen Properties Excel Calculator Aspen Properties 11.1 User Guide

components and mixtures, as well as to perform phase equilibriumcalculations.

Adding Aspen Properties ExcelCalculator to the Excel EnvironmentTo add the Aspen Properties Excel Calculator to the Excelenvironment:

1 Open Microsoft Excel 95 or 97.

2 Go to the Tools menu and select Add-ins. The Add-ins dialogbox appears.

3 Click on the Browse button, go to the \Engine\xeq directorywhere the Aspen Properties calculation engine was installed(e.g., C:\Program Files\AspenTech\Aspen Properties11.1\Engine\xeq), select the Aspen Properties.xla file.

A new menu item, Aspen Properties will appear on the main menubar of Microsoft Excel.

If you installed Aspen Properties with the Lite Client option, instep 3, you need to locate the Aspen Properties.xla file in the\Engine\xeq directory on the file server. You must respond No,when asked whether or not to copy the Excel Add-In file to yourlocal drive.

Using Aspen Properties ExcelCalculatorThe steps involved in using the Aspen Properties Excel Calculatorare:

• Setting a property package for use in the property calculations.A property package contains all the components, propertymethods, and data that are required for property calculations.Therefore, this is the most important step.

• Selecting components and properties

• Selecting Units of measure for use in converting values to thedesired Units. Units for input and results of the propertyfunctions are in SI units.

• Selecting the built-in functions for performing the propertycalculations


A Property package is a complete, reusable, validated collection ofchemical components, property methods, property constants andmodel parameters required for property calculations. You caneither use one of the existing property packages or create a newpackage using Aspen Properties User Interface. Property packagesare saved in the Aspen Properties backup format (*.aprbkp).

To select a property package:

1 Select any cell on the worksheet. Go to the Aspen PropertiesTool bar menu and choose the Select Property Package option.Choose either Aspen Properties (for the package saved as*.aprbkp file) or CAPE-OPEN (for the package saved asCAPE-OPEN compliant property package) from the list oftypes of Property Packages available.

If you select CAPE-OPEN, the following property packagesappear. The available CAPE-OPEN property packages arethose saved in the Cape-Open Property Packages directorywhere the Aspen Properties Engine was installed (e.g.,C:\Program Files\AspenTech\Aspen Properties11.1\Engine\CapeOpen Property Packages).

2 Choose the desired property package from the list then clickthe OK button.

If you select Aspen Properties, the Open dialog box appears.

Type *.aprbkp in the File name field to show all Aspen Propertiesbackup files. You can then locate the property packages that havebeen configured and saved as the Aspen Properties backup files.Click open to select the property package.

Setting a PropertyPackage

Selecting a PropertyPackage


To create a new property package, use the Aspen Properties UserInterface. You can start Aspen Properties in the following ways:

• From the Aspen Properties Toolbar menu of Excel, selectLaunch Aspen Properties.

• From the Start menu of the desktop, select Programs,AspenTech, Aspen Engineering Suite, Aspen Properties 11.1and then Aspen Properties User Interface.

Use the Aspen Properties User Interface to select components andproperty methods, enter property parameters and data, performanalysis to verify the property data and methods, or estimate anymissing parameters. When you are satisfied that you canadequately represent the system of interest, save the propertypackage by using File/Save As then select the Aspen Propertiesbackup (*.aprbkp) format.

To select components from a selected property package for use inthe Excel property functions:

1 Select a range of cells depending on the number of componentsrequired. Go to the Aspen Properties/Select Components menu.

A list of components available in the property package appears.

2 Select the desired components. Click OK.

To select properties to be used in defining the Excel propertyfunctions:

1 Select a range of cells and go to the Aspen Properties/SelectProperties menu.

A list of supported properties appears.

2 Select the desired properties. Click OK.

Creating a New PropertyPackage

SelectingComponents

Selecting Properties


All input to and output from Aspen Properties functions are in SIunits. However, Aspen Properties Excel Calculator provides:

1 Utility to specify a units label for a value you enter. Forexample, you can specify that the value has the temperatureunits of C.

2 A function to convert a value from one units to another units.

To select units:

1 Select a cell and go to the Aspen Properties/Select Units menu.A list of available units appears.

Selecting Units


Alternatively, use right click on mouse to bring up a windowand select Specify Units or Convert Units. Temperature andpressure units have been predefined for quick access. This willtag the cell for units conversion (see the note onUnitsConversion in the Using Properties Functions section).

2 Select a units type, then the units label. Click OKThe selected units label will be displayed in the current cell.You can choose another cell and select the desired units. Toconvert units, you need to use the UnitsConversion functiondescribed in the Using Properties Functions section. Note thatthe units label you specify is not associated with any value inanother cell.

You can also tag a value entered in a cell with units. The units ofmeasure appears as the comment for the value. To assign units to avalue:

1 Select the cell where the value has been entered. Use the rightmouse button to bring up the option menu. Select Specityunits. The Select Units dialog box appears.

2 Select a Units type, then units label. Click OK.

The selected units label appears as comments for the value.

For convenience, the right mouse menu contains options fortemperature and pressure units specification and conversion.

Aspen Properties provides functions for performing property andflash calculations as well as units conversion. These functions canbe categorized in two types, depending on their return value. Scalarfunctions return a single value, whereas Array functions returnmultiple values in the form of an array.

Aspen Properties functions work in the same way as the Excelbuilt-in functions, such as the SUM, AVERAGE, STDEV, MAX,etc.

To use a property function, highlight the desired cell (or multiple

cells for an array function), click on the button on the toolbar,then follow the instructions for the functions wizard.

These functions return a single property value.

1 Select a single cell and go to the Insert/Function menu or use

the Function button on the toolbar.A Paste Function window appears.

Using PropertiesFunctions

Scalar Functions


2 Select Aspen Properties in the Function category list and adesired scalar Function name from the list available (Adescription of available functions is given below). Once afunction is selected, click OK.

A new window appears with a list of function arguments to befilled. Fill the arguments by selecting the cells on thespreadsheet containing the corresponding information, e.g.Temperature, Pressure, ComponentList, or you can enter thevalue directly.

Make sure you complete all the arguments. Use the scroll barto see more arguments. Due to the limitation of the Excelfunction dialog, the dialog box cannot be expanded to show allthe required arguments. Click OK.


These functions return multiple values, depending on the numberof components.

• Select a horizontal range of cells and go to the Insert/Function

menu or use the Function button on the toolbar. A PasteFunction window appears. Note that array functions return ahorizontal row of results; a column range will not work.

• Select Aspen Properties in the Function Category list and adesired array Function name from the list available (Adescription of available functions is given below).

• Fill the arguments by selecting the cells on the spreadsheetcontaining the corresponding information, e.g. Temperature,Pressure, ComponentList, or you can enter the value directly.Make sure you fill in all the arguments.

• While holding down Ctrl + Shift keys, click OK.

Aspen Properties Excel FunctionsThe following Aspen Properties Excel functions are available:

Function Type Description

MixtureProperty Scalar andArray

Mixture Properties

PHFlash Scalar andArray

Pressure – Molar enthalpy flash

PureComponentConstant Array Pure component constant, suchas molecular weight.

PureProperty Array Pure component properties

PVFlash Scalar andArray

Pressure – Vapor fraction flash

THFlash Scalar andArray

Temperature – Molar enthalpyflash

TPFlash Scalar andArray

Temperature – Pressure flash

TVFlash Scalar andArray

Temperature-Vapor fractionflash

UnitsConversion Scalar Units Conversion , e.g. Converttemperature from K to °F

VaporPressure Array Vapor pressure of purcomponent at a giventemperature.

Array Functions


Arguments for the functions are listed below:

Name Type Description

ComponentList Array List of components for whichproperties are to be calculated.

MoleFraction Array Composition of the mixture(mole fraction of eachcomponent). Should be in thesame order as ComponentList.

PropertyName Scalar Property to be calculated. Usethe Aspen Properties, SelectProperties menu to obtain a listof available properties.

Temperature Scalar Temperature (K)

Pressure Scalar Pressure (N/sqm)

MolarEnthalpy Scalar Molar enthalpy (J/kmol)

Phase Scalar Phase identifier. L for liquid, Vfor vapor.

VaporFraction Scalar Vapor fraction (a numberbetween 0 and 1)

FlashType Scalar Type of flash calculation (seeFlash Calculations Section))

From_Units Scalar Units from which conversion isto be performed

To_Units Scalar Units to which conversion is tobe performed.

From_Value Scalar Numerical value which needs tobe converted

This function returns pure component constant values such asmolecular weight and normal boiling point. This function returnsmultiple values, with one value for each component specified. UseShift-Ctrl while defining this function for multiple components.You must select the same number of cells as the number ofcomponents. Return values are in SI units.

Syntax:

PureComponentConstant(ComponentList, Property Name)

Arguments:

ComponentList List of strings specifying component IDs forcomponents in the mixture. Can be a single valueor an array.

Property Name A string specifying name of property to becalculated. Must be a single value. Valid propertynames are displayed through Aspen Property/Selectproperties menu item.

PureComponentConstant


This function returns vapor pressure of pure component at a giventemperature. Temperature must be specified in Kelvin. Thisfunction returns multiple values, with each value representingvapor pressure of a component specified in the list. Use Shift-Ctrlwhile defining this function for multiple components. You mustselect the same number of cells as the number of components.

Syntax:

VaporPressure(ComponentList,Temperature)

Arguments:

ComponentList List of strings specifying component IDs forcomponents in the mixture. Can be a single valueor an array.

Temperature A real number specifying temperature in Kelvin.

VaporPressure


This function returns the pure component property for the specifiedcomponents at given temperature and pressure. Temperature mustbe specified in Kelvin and pressure in N/sqm. This function returnsmultiple values, with one property value for each componentspecified. Use Shift+Ctrl while defining this function for multiplecomponents. Return values are in SI units.

Syntax:

PureProperty(ComponentList, PropertyName, Temperature, Pressure,Phase)

Arguments:

ComponentList List of strings specifying component IDs forwhich properties are to be calculated. Can be asingle value for one component or an array formulticomponents.

PropertyName A string specifying name of property to becalculated. Must be a single value. Valid propertynames are displayed through the AspenProperties/Select properties menu.


Pressure A real number specifying pressure in N/sqm.

Phase A string specifying the phase for the property.Valid phases are L, V and S.

PureProperty


This function returns property for the specified mixture at thegiven temperature, pressure and mole fractions. Temperature mustbe specified in Kelvin and pressure in N/sqm. This function returnsa single property value( molar volume, molar enthalpy etc.) as wellas multiple values for the property of a component in the mixture(fugacity coefficient, activity coefficient etc. ). Use Shift+Ctrl whiledefining this function for multiple values. Return values are in SIunits.

Syntax:

MixtureProperty(ComponentList, MoleFraction, PropertyName,Temperature, Pressure, Phase)

Arguments:

ComponentList List of strings specifying componentIDs for components in the mixture. Canbe a single value or an array.

MoleFraction Mole fractions of components in themixture. Must be in the same order asComponentList. Total of mole fractionvalues must be 1.

PropertyName A string specifying name of property tobe calculated. Must be a single value.Valid property names are displayedthrough Aspen Property/Selectproperties menu item.

Temperature A real number specifying temperature inKelvin.

Pressure A real number specifying pressure inN/m2.

Phase A string specifying the phase for theproperty. Valid phases are L, V and S.(Note: Phase is case sensitive.)

MixtureProperty


Flash CalculationsThere are several functions available for flash (phase equilibrium)calculations. Aspen Properties supports vapor-liquid (2 phase) aswell as vapor-liquid-liquid (3-phase) equilibrium calculations.Valid types for flash are:

FlashType Descriptions RequiredSpecifications

Return Values

PVFlash Pressure-Vapor fractionvapor-liquid flash

P, V T, H, X, Y

PHFlash Pressure-Enthalpy vapor-liquid flash

P, H T, V, X, Y

TPFlash Temperature-Pressurevapor-liquid flash

T,P V, H, X, Y

TVFlash Temperature-Vapor fractionvapor-liquid flash

T, V P, H, X, Y

THFlash Temperature-Enthalpyvapor-liquid flash

T, H P, V, X, Y

PVFlash3 Pressure-Vapor fractionvapor-liquid-liquid flash

P, V T, H, BETA, X:1,X:2, Y

PHFlash3 Pressure-Enthalpy vapor-liquid-liquid flash

P, H T, V, BETA, X:1,X:2, Y

TPFlash3 Temperature-Pressurevapor-liquid-liquid flash

T,P V, H, BETA, X:1,X:2, Y

TVFlash3 Temperature-Vapor fractionvapor-liquid-liquid flash

T, V P, H, BETA, X:1,X:2, Y

THFlash3 Temperature-Enthalpyvapor-liquid-liquid flash

T, H P, V, BETA, X:1,X:2, Y

T, P, H, BETA, and V are scalar return valuesX, X:1, X:2, and Y are arrays with length equal to the number ofcomponents specified in ComponentList.

The first return value listed for each flash type is the default returnvalue.

All input and return values are in SI units. You can use the UnitsConversion function to convert the input from other units and toconvert the return values to the desired units.

This function performs vapor-liquid flash calculations for a givenmixture at specified pressure and vapor fraction. Pressure must bespecified in N/sqm. Depending on the return value requested, thisfunction returns single or multiple values. If temperature (T) ormolar enthalpy (H) is requested, a single value is returned. If liquid(X) or vapor (Y) composition is requested, multiple values are

PVFlash


returned. Use Shift+Ctrl while defining this function to request Xor Y. Return values are in SI units.

Syntax:

PVFlash(ComponentList, MoleFraction, Pressure, VaporFraction,Returns)

Arguments:

ComponentList List of strings specifying component IDs forcomponents in the mixture.

MoleFraction Mole fractions of components in the mixture.Must be in the same order as ComponentList.Total of mole fraction values must be 1.


VaporFraction A real number between 0 and 1, specifying themolar vapor fraction.

Returns A string specifying the variable to be returned.Valid values are T, H, X and Y representingtemperature, molar enthalpy and liquid and vapormole fractions, respectively.


This function performs vapor-liquid flash calculations for a givenmixture at specified pressure and molar enthalpy. Pressure must bespecified in N/sqm. Molar enthalpy must be specified in J/kmol.Depending on the return value requested, this function returnssingle or multiple values. If temperature (T) or vapor fraction (V)is requested, a single value is returned. If liquid (X) or vapor (Y)composition is requested, multiple values are returned. UseShift+Ctrl while defining this function to request X or Y. Returnvalues are in SI units.

Syntax:

PHFlash(ComponentList, MoleFraction, Pressure, MolarEnthalpy,Returns)

Arguments:




Molar enthalpy A real number specifying the molar enthalpy inJ/kmol.

Returns A string specifying the variable to be returned.Valid values are T, V, X and Y representingtemperature, vapor fraction and liquid and vapormole fractions, respectively.

PHFlash


This function performs vapor-liquid flash calculations for a givenmixture at specified temperature and pressure. Temperature mustbe specified in Kelvin and pressure must be specified in N/sqm.Depending on the return value requested, this function returnssingle or multiple values. If vapor fraction (V) or molar enthalpy(H) is requested, a single value is returned. If liquid (X) or vapor(Y) composition is requested, multiple values are returned. UseShift+Ctrl while defining this function to request X or Y. Returnvalues are in SI units.

Syntax:

TPFlash(ComponentList, MoleFraction, Temperature, Pressure, Returns)

Arguments:




Pressure A real number specifying pressure in N/m2.

Returns A string specifying the variable to be returned.Valid values are V, H, X and Y representing vaporfraction, molar enthalpy and liquid and vapor molefractions, respectively.

TPFlash


This function performs vapor-liquid flash calculations for a givenmixture at specified temperature and vapor fraction. Temperaturemust be specified in Kelvin. Depending on the return valuerequested, this function returns single or multiple values. Ifpressure (P) or molar enthalpy (H) is requested, a single value isreturned. If liquid (X) or vapor (Y) composition is requested,multiple values are returned. Use Shift+Ctrl while defining thisfunction to request X or Y. Return values are in SI units.

Syntax:

TVFlash(ComponentList, MoleFraction, Temperature, VaporFraction,Returns)

Arguments:





Returns A string specifying the variable to be returned.Valid values are P, H, X and Y representingpressure, molar enthalpy and liquid and vapormole fractions, respectively.

TVFlash


This function performs vapor-liquid flash calculations for a givenmixture at specified temperature and molar enthalpy. Temperaturemust be specified in Kelvin. Molar enthalpy must be specified inJ/kmol. Depending on the return value requested, this functionreturns single or multiple values. If pressure (P) or vapor fraction(V) is requested, a single value is returned. If liquid (X) or vapor(Y) composition is requested, multiple values are returned. UseShift+Ctrl while defining this function to request X or Y. Returnvalues are in SI units.

Syntax:

THFlash(ComponentList, MoleFraction, Temperature, MolarEnthalpy,Returns)

Arguments:




Molar Enthalpy A real number specifying the molar enthalpy inJ/kmol.

Returns A string specifying the variable to be returned.Valid values are P, V, X and Y representingtemperature, vapor fraction and liquid and vapormole fractions, respectively.

THFlash


This function performs vapor-liquid-liquid flash calculations for agiven mixture at specified pressure and vapor fraction. Pressuremust be specified in N/sqm. Depending on the return valuerequested, this function returns single or multiple values. Iftemperature (T), molar enthalpy (H), or molar fraction liquid 1(BETA) is requested, a single value is returned. If liquid 1 (X:1),liquid 2 (X:2) or vapor (Y) composition is requested, multiplevalues are returned. Use Shift+Ctrl while defining this function torequest X:1, X:2 or Y. Return values are in SI units.

Syntax:

PVFlash3(ComponentList, MoleFraction, Pressure, VaporFraction,Returns)

Arguments:





Returns A string specifying the variable to be returned.Valid values are T, H, BETA, X:1, X:2 and Yrepresenting temperature, molar enthalpy, molarfraction liquid 1, and liquid 1, liquid 2 and vapormole fractions, respectively.

PVFlash3


This function performs vapor-liquid-liquid flash calculations for agiven mixture at specified pressure and molar enthalpy. Pressuremust be specified in N/sqm. Molar enthalpy must be specified inJ/kmol. Depending on the return value requested, this functionreturns single or multiple values. If temperature (T), vapor fraction(V), or molar fraction liquid 1 (BETA) is requested, a single valueis returned. If liquid 1 (X:1), liquid 2 (X:2) or vapor (Y)composition is requested, multiple values are returned. UseShift+Ctrl while defining this function to request X:1, X:2 or Y.Return values are in SI units.

Syntax:

PHFlash3(ComponentList, MoleFraction, Pressure, MolarEnthalpy,Returns)

Arguments:




Molar enthalpy A real number specifying the molar enthalpy inJ/kmol.

Returns A string specifying the variable to be returned.Valid values are T, V, BETA, X:1, X:2, and Yrepresenting temperature, vapor fraction, molarfraction liquid 1 and liquid 1, liquid 2 and vapormole fractions, respectively.

PHFlash3


This function performs vapor-liquid-liquid flash calculations for agiven mixture at specified temperature and pressure. Temperaturemust be specified in Kelvin and pressure must be specified inN/sqm. Depending on the return value requested, this functionreturns single or multiple values. If vapor fraction (V), molarenthalpy (H), or molar fraction liquid 1 (BETA) is requested, asingle value is returned. If liquid 1 (X:1), liquid 2 (X:2) or vapor(Y) composition is requested, multiple values are returned. UseShift+Ctrl while defining this function to request X:1, X:2 or Y.Return values are in SI units.

Syntax:

TPFlash3(ComponentList, MoleFraction, Temperature, Pressure,Returns)

Arguments:




Pressure A real number specifying pressure in N/m2.

Returns A string specifying the variable to be returned.Valid values are V, H, BETA, X:1, X:2, and Yrepresenting vapor fraction, molar enthalpy, molarfraction liquid 1 and liquid 1, liquid 2 and vapormole fractions, respectively.

TPFlash3


This function performs vapor-liquid-liquid flash calculations for agiven mixture at specified temperature and vapor fraction.Temperature must be specified in Kelvin. Depending on the returnvalue requested, this function returns single or multiple values. Ifpressure (P), molar enthalpy (H), or molar fraction liquid 1(BETA) is requested, a single value is returned. If liquid 1 (X:1),liquid 2 (X:2) or vapor (Y) composition is requested, multiplevalues are returned. Use Shift+Ctrl while defining this function torequest X:1, X:2 or Y. Return values are in SI units.

Syntax:

TVFlash3(ComponentList, MoleFraction, Temperature, VaporFraction,Returns)

Arguments:





Returns A string specifying the variable to be returned.Valid values are P, H, BETA, X:1, X:2, and Yrepresenting pressure, molar enthalpy, molarfraction liquid 1 and liquid 1, liquid 2 and vapormole fractions, respectively.

TVFlash3


This function performs vapor-liquid-liquid flash calculations for agiven mixture at specified temperature and molar enthalpy.Temperature must be specified in Kelvin. Molar enthalpy must bespecified in J/kmol. Depending on the return value requested, thisfunction returns single or multiple values. If pressure (P), vaporfraction (V), or molar fraction liquid 1 (BETA) is requested, asingle value is returned. If liquid 1 (X:1), liquid 2 (X:2) or vapor(Y) composition is requested, multiple values are returned. UseShift+Ctrl while defining this function to request X:1, X:2 or Y.Return values are in SI units.

Syntax:

THFlash3(ComponentList, MoleFraction, Temperature, MolarEnthalpy,Returns)

Arguments:




Molar Enthalpy A real number specifying the molar enthalpy inJ/kmol.

Returns A string specifying the variable to be returned.Valid values are P, V, BETA, X:1, X:2, and Yrepresenting temperature, vapor fraction, molarfraction liquid 1 and liquid 1, liquid 2 and vapormole fractions, respectively.

THFlash3


This function performs Units Conversion from a given unit to adesired unit, for example, you can use this function to converttemperature from K to °C.

Syntax:

UnitsConversion (From_Units, To_Units, From_Value)

For example, UnitsConversion("K","C",300)

Arguments:

From_Units Name of Input Units.

To_Units Name of Output Units.

From_Value A real number in input units which need to beconverted.

Returns A converted number in output units.

Units conversion can also be performed using the following steps,except that the conversion is carried out in the same cell, instead offrom one cell to another.

• Select the cell containing a value to be converted.

• Click the right mouse button and select the Specify Unitsoption on the menu.

• Select the units type from the Select Units dialog box andselect the units label. Click OK. The selected cell is nowtagged with the specified units label.

• Select the cell again. Click the right mouse button and selectthe Convert Units option on the menu.

• Select the units type from the Select Units dialog box andselect the units label. Click OK. The converted number willnow appear in the cell.

UnitsConversion


Example of Using the AspenProperties Excel Calculator

Aspen Properties 11.1 User Guide Index • 1

Index

A

Accounting report information: 4-4Accuracy

evaluating of parameters: 17-14Accuracy: 17-14Active links

saving files: 19-18Active links: 19-11, 19-18ActiveX automation

using: 20-1ActiveX automation: 20-1Activity coefficient models

binary parameters: 7-6Activity coefficient models: 7-6ADA/PCS

about: 18-2ADA/PCS: 18-2Adding

components to lists: 5-14text: 10-6

Adding: 5-14, 10-6Air separation

template: 2-12Air separation: 2-12Analysis

light ends: 18-5Analysis: 18-5Annotations

adding to plots: 10-6Annotations: 10-6Aspen Properties

automation server: 20-1document files: 11-5

Aspen Properties: 11-5, 20-1AspenTech

homepage: 3-4improving our help: 3-5

website: 3-4AspenTech: 3-4, 3-5Assays

creating blends: 18-8creating: 18-3

Assays: 18-3, 18-8Atom numbers: 16-7Attributes

changing plot: 10-7meta-data: 20-10multi-dimensioned variables: 20-11node: 20-9value related: 20-10variable nodes: 20-11

Attributes: 10-7, 20-9, 20-10, 20-11AttributeType: 20-9AttributeValue: 20-9Automation

about: 20-2accessing column temperature profiles:

20-16clients: 20-21controlling calculation: 20-21error handling: 20-2example: 20-19non scalar data: 20-14tree structure: 20-7using: 20-2

Automation serversetting up: 20-2using: 20-1, 20-2

Automation server: 20-1, 20-2Automation: 20-2, 20-7, 20-14, 20-16, 20-

19, 20-21Axis mapping: 10-9

B

Backup files

2 • Index Aspen Properties 11.1 User Guide

exporting: 11-4importing: 11-3, 11-5

Backup files: 11-3, 11-4, 11-5Binary components

databanks search order: 12-5Binary components: 12-5Binary data

generating: 17-8Binary data: 17-8Binary parameters

list of available: 7-5Binary parameters: 7-5Blends

creating: 18-8specifying: 18-9

Blends: 18-8, 18-9Browse buttons: 1-7Buttons

help on: 3-2Buttons: 3-2

C

Calculation engine: 11-14Calculation Run toolbar: 8-2Calculation status

displaying: 1-6Calculation status: 1-6Calculations

checking status: 8-3commands: 8-2completeness: 9-2, 9-3deleting objects: 1-8molar volume: 4-9molecular weight: 4-7overriding history messages: 4-5prop-set: 4-7reinitializing: 8-2running interactively: 8-1running on host: 8-4sheet: 4-6viewing history: 9-3viewing progress: 8-1viewing status: 8-2, 8-3

Calculations: 1-8, 4-5, 4-6, 4-7, 4-9, 8-1, 8-2, 8-3, 8-4, 9-2, 9-3

Chemicals template: 2-13

Client serverfile management: 11-14

Client server: 11-14Commands

controlling calculations: 8-2Commands: 8-2Comments

entering: 1-12Comments: 1-12Compatibility

options 12-9Completeness

forms: 2-5messages: 9-2, 9-3status: 2-5

Completeness: 2-5, 9-2, 9-3Completion status

checking: 9-2displaying: 1-6forms: 2-5

Completion status: 1-6, 2-5, 9-2Component attributes: 5-21Components

adding to list: 5-14attributes: 5-21Component Data tab: 12-5composition: 5-21conventional: 5-9, 5-22databank: 5-4defining groups: 5-26defining: 5-9, 5-24deleting: 5-15electrolyte: 5-16generating required: 5-17groups: 5-26Henry’s: 5-24identifying as solids: 5-20IDs: 5-15list: 5-14nonconventional: 5-23, 6-19nondatabank: 5-7properties: 6-19renaming: 5-15search order: 12-5specifying: 5-4, 5-7supercritical: 5-24, 6-12, 7-3


Components: 5-4, 5-7, 5-9, 5-14, 5-15, 5-16,5-17, 5-20, 5-21, 5-22, 5-23, 5-24, 5-26,6-12, 6-19, 7-3, 12-5

Control Panelabout: 8-1messages: 9-2status messages: 8-3viewing: 9-3

Control Panel: 8-1, 8-3, 9-2, 9-3Controls

commands: 8-2Controls: 8-2Conventional components

assigning attributes: 5-22defining: 5-9

Conventional components: 5-9, 5-22Conventional solids

about: 5-21Conventional solids: 5-21Copy with Format command: 19-3Copying

about: 19-1Copy with Format: 19-3data: 19-2plots: 19-11

Copying: 19-1, 19-2, 19-3, 19-11Curves

additional reports for blends: 18-9gravity: 18-4molecular weight: 18-5viscosity: 18-7

Curves: 18-4, 18-5, 18-7, 18-9Customizing

toolbars: 12-3Customizing: 12-3Cutting and pasting

from applications to Aspen Properties: 19-8

into other applications: 19-6within Aspen Properties: 19-5

Cutting and pasting: 19-5, 19-6, 19-8

D

Dataadding curves to plots: 10-13copying: 19-2

definition: 7-1deleting from plots: 10-13displaying for plots: 10-2lines: 10-7pasting: 19-4points: 10-13

Data Browseropening: 1-3status indicators: 1-6

Data Browser: 1-3, 1-6Data regression

about: 17-1accuracy of model parameters: 17-14deviations of measurement: 17-9phase equilibrium: 17-4problems: 17-16property methods: 17-2results: 17-15, 17-16setting up: 17-2

Data regression: 17-1, 17-2, 17-4, 17-9, 17-14, 17-15, 17-16

Data valuesobtaining: 20-9

Data values: 20-9Data: 7-1, 10-2, 10-7, 10-13, 19-2, 19-4Databanks

about: 5-2components: 5-4molecular weight: 4-7search order: 12-5searching: 12-6viewing list: 5-2

Databanks: 4-7, 5-2, 5-4, 12-5, 12-6Defaults

changing for plots: 10-14for diagnostic information: 4-5overriding calculation option: 4-5restoring on sheets: 1-8setting: 12-3system options: 4-9

Defaults: 1-8, 4-5, 4-9, 10-14, 12-3Descriptions

viewing: 2-17Descriptions: 2-17Diagnostics

messages: 4-5


sheet: 4-5Diagnostics: 4-5Dialog boxes

display help on: 3-2Dialog boxes: 3-2Documentation

available: 3-3Documentation: 3-3Documents

Aspen Properties: 11-5Documents: 11-5Dot notation

using: 20-8Dot notation: 20-8

E

Editorspecifying: 11-15

Editor: 11-15ELECNRTL property method: 2-14Electrolyte Wizard

about: 5-16generated electrolyte reactions: 5-20

Electrolyte Wizard: 5-16, 5-20Electrolytes

generated reactions: 5-20rules for modeling: 6-15systems: 5-16template: 2-14

Electrolytes: 2-14, 5-16, 5-20, 6-15Equations of state

binary parameters: 7-5property methods: 6-3specifying extrapolation threshold: 4-9

Equations of state: 4-9, 6-3, 7-5Errors

automation: 20-2messages: 9-2, 9-3

Errors: 9-2, 9-3, 20-2Estimation

binary parameters: 16-12comparing with experimental data: 16-17parameters: 16-18results: 12-7, 16-18temperature dependent properties: 16-11turning off: 16-19

Estimation Compare form: 16-17Estimation: 12-7, 16-11, 16-12, 16-17, 16-

18, 16-19Examples: 2-16Excel

copying data from: 19-8updating links: 19-20

Excel: 19-8, 19-20Expert system

using: 1-9Expert system: 1-9Exporting

files: 11-12Exporting: 11-12Extrapolation threshold

equations of state: 4-9Extrapolation threshold: 4-9

F

Fieldshelp on: 3-2

Fields: 3-2Files

active links: 19-18Aspen Properties: 11-5descriptions: 2-17exporting: 11-12formats: 11-2generating: 11-12history: 11-6importing: 11-12managing: 11-14report: 11-7saving: 11-11summary: 11-8template: 11-9types: 11-2with active links: 19-19with links: 19-19

Files: 2-17, 11-2, 11-5, 11-6, 11-7, 11-8, 11-9, 11-11, 11-12, 11-14, 19-18, 19-19

Flash Convergence sheet: 4-8Flashes

specifying global options: 4-8Flashes: 4-8Flowsheets


runs: 2-4Flowsheets: 2-4Forms

displaying: 1-3, 1-5for entering property parameters: 7-8

Forms: 1-3, 1-5, 7-8Free water

calculations: 4-4, 6-13phase: 6-14property method: 6-14

Free water: 4-4, 6-13, 6-14

G

Gas Processing template: 2-11General method

using: 16-6General method: 16-6General tab: 12-4General template: 2-7Global information

about: 4-1entering: 4-2specifying for flash: 4-8

Global information: 4-1, 4-2, 4-8Global property method: 6-12Global settings

changing: 4-3Global settings: 4-3Go Back button: 1-7Go Forward button: 1-7Gravity curves

entering: 18-4Gravity curves: 18-4Grid options

changing: 10-11Grid options: 10-11Groups

method specific functional: 16-7specifying: 5-24UNIFAC: 5-24

Groups: 5-24, 16-7

H

HAP_UNITCOL attribute: 20-13Help

dialog boxes: 3-2

getting help in AspenProperties: 3-1How To: 3-3improving: 3-5keeping on top: 3-1on top: 3-1printing Help topics: 3-3printing topics: 3-3reference information: 3-3screen elements: 3-2searching for topics: 3-2

Help button: 3-2Help: 3-1, 3-2, 3-3, 3-5Henry’s components

defining: 5-24Henry’s components: 5-24Henry’s Law

parameter requirements: 6-12, 7-3Henry’s Law: 6-12, 7-3History file

about: 11-6copying: 11-14messages: 9-3viewing: 9-3

History file: 9-3, 11-6, 11-14Homepage

Aspentech: 3-4Host computer

changing: 8-4copying history file: 11-14specifying working directory: 11-14

Host computer: 8-4, 11-14How To Help: 3-3

I

Ideal property methods: 6-3IHapp object: 20-3, 20-4Importing

files: 11-12Importing: 11-12Improving

help: 3-5Improving: 3-5Infinite dilution activity coefficient data

using: 16-16Infinite dilution activity coefficient data: 16-

16


Informationaccessing homepage: 3-4file descriptions: 2-17

Information: 2-17, 3-4Input

specifications: 2-4Input: 2-4Interactive runs: 8-1Interoperability

about: 19-1Interoperability: 19-1Ionic reactions

generating: 5-16Ionic reactions: 5-16

L

Link containerdefinition: 19-18

Link container: 19-18Link source

definition: 19-18visibility of applications: 19-19

Link source: 19-18, 19-19Linking

applications: 19-11Linking results: 19-12Linking: 19-11Links

saving files: 19-18updating in Excel: 19-20

Links: 19-18, 19-20Live data links

about: 19-1Live data links: 19-1LLE data

generating: 17-8LLE data: 17-8

M

Menushelp on: 3-2

Menus: 3-2Messages

diagnostic: 4-5progress: 4-5setting levels: 4-5

Messages: 4-5Meta-data attributes: 20-10Method specific functional groups: 16-7Modes

Workbook: 12-10Modes: 12-10Molecular structure

defining: 16-6, 16-7Molecular structure: 16-6, 16-7Molecular weight curves

entering: 18-5Molecular weight curves: 18-5Molecular weight: 4-7Multi-dimensioned variable node attributes:

20-11

N

Next button: 1-6Node attributes

about: 20-9Node attributes: 20-9Node objects

tree structure: 20-7Node objects: 20-7Nodes

offspring: 20-14Nodes: 20-14Non scalar data

accessing: 20-14Non scalar data: 20-14Nonconventional components

attributes: 5-23physical properties: 6-19solids: 5-21

Nonconventional components: 5-21, 5-23, 6-19

Nondatabank components: 5-7

O

Object Browser: 20-3Object Manager: 1-8Objects

collection: 20-7error handling: 20-2IHapp: 20-3, 20-4tree structure: 20-7


viewing properties: 20-3Objects: 20-2, 20-3, 20-4, 20-7Offspring nodes

obtaining: 20-14Offspring nodes: 20-14OLE automation

about: 19-1OLE automation: 19-1Online example library: 2-16Options

setting default: 12-3specifying general: 12-4

Options: 12-3, 12-4

P

Paired scrolling: 20-19Parameters

activity coefficient: 7-6binary: 7-5definition: 7-1equations of state: 7-5forms: 7-8Henry’s Law requirements: 7-3mass and energy balance: 7-2requirements: 7-2ternary: 7-16

Parameters Electrolyte Ternary form: 7-16Parameters: 7-1, 7-2, 7-3, 7-5, 7-6, 7-8, 7-16Pasting

about: 19-1Aspen Properties data into applications:

19-6data: 19-4from other applications: 19-8

Pasting: 19-1, 19-4, 19-6, 19-8Petroleum mixtures

defining: 18-2Petroleum mixtures: 18-2Petroleum properties

defining: 18-18Petroleum properties: 18-18Petroleum template: 2-9Pharmaceuticals template: 2-16Pitzer

ternary parameters: 7-16Pitzer: 7-16

Plot Text Settings dialog box: 10-7Plot Wizard

using: 10-2Plot Wizard: 10-2Plots

adding text: 10-6annotating: 10-6attributes: 10-8axes: 10-10axis mapping: 10-9changing defaults: 10-14changing grid options: 10-11changing properties: 10-7changing text: 10-10copying to other applications: 19-11curves: 10-13deleting data: 10-13displaying data: 10-2experimental data: 17-10generating: 10-2legends: 10-8modifying text: 10-7printing: 10-15range of data: 10-14regression results: 17-17scale options: 10-10selecting variables: 10-5titles: 10-10updating: 10-12zooming: 10-14

Plots: 10-2, 10-5, 10-6, 10-7, 10-8, 10-9, 10-10, 10-11, 10-12, 10-13, 10-14, 10-15,17-10, 17-17, 19-11

Polar nonelectrolyte systems (diagram): 6-11

Polynomialsadjusting for pressure: 7-25adjusting reference states: 7-24

Polynomials: 7-24, 7-25Printed documentation: 3-3Printing

Help topics: 3-3help: 3-3plots: 10-15

Printing: 3-3, 10-15Procedural help: 3-3


Progressmessages: 4-5viewing calculation: 8-1

Progress: 4-5, 8-1Properties Parameters Pure Components

USRDEF-1 form: 5-9Property Analysis

about: 15-1Property Analysis: 15-1Property methods

about: 6-2activity coefficient: 6-3base: 6-17choosing (diagram): 6-10, 6-11choosing: 6-6data regression: 17-2ELECNRTL: 2-14equations of state: 6-3free water phase: 6-14global: 6-12ideal: 6-3lists of all: 6-3modifying: 6-16, 6-17overriding global: 6-12pseudocomponent: 2-9, 18-16special systems: 6-5specifying local: 6-12

Property methods: 2-9, 2-14, 6-2, 6-3, 6-5,6-6, 6-10, 6-11, 6-12, 6-14, 6-16, 6-17,17-2, 18-16

Property parametersforms: 7-8requirements: 7-2

Property parameters: 7-2, 7-8Prop-set calculations

flash fails: 4-7Prop-set calculations: 4-7Pseudocompoents

temperature dependent: 18-14Pseudocompoents: 18-14Pseudocomponents

about: 18-10generating: 18-11naming options: 18-12property methods: 2-9, 18-16user defined: 18-12

Pseudocomponents: 2-9, 18-10, 18-11, 18-12, 18-16

Pure componentsdatabanks search order: 12-5

Pure components: 12-5

R

Reaction stoichiometry: 4-7Reference

help on: 3-3Reference states

adjusting for tabular data: 7-24ionic species: 7-4

Reference states: 7-4, 7-24Reference: 3-3Regression

formulating case: 17-10problems: 17-16results: 12-7, 17-15specifying parameters: 17-12

Regression: 12-7, 17-10, 17-12, 17-15, 17-16

Reinitializingabout: 8-2

Reinitializing: 8-2Reorder Comps button: 5-14Reports

accounting: 4-4exporting: 9-4files: 11-7generating: 7-5, 9-3saving: 9-4specifying options: 4-13

Reports: 4-4, 4-13, 7-5, 9-3, 9-4, 11-7Restoring

defaults on sheets: 1-8Restoring: 1-8Results

Assay Data Analysis: 18-19completeness: 9-2copying regression and estimation: 12-7data regression: 17-15estimation: 12-7, 16-18linking: 19-12regression: 12-7Summary sheet: 8-3


updating plots: 10-12Results: 8-3, 9-2, 10-12, 12-7, 16-18, 17-15,

18-19, 19-12Root finder: 4-9Routes

sheet: 6-17Routes: 6-17Run accounting information: 4-4Run descriptions

specifying: 4-4Run descriptions: 4-4Run Settings dialog box: 8-5Runs

accounting information: 4-4completeness: 9-2, 9-3completing input specifications: 2-4creating new: 2-3descriptions: 4-4flowsheet: 2-4interactive: 8-1naming: 4-3saving: 11-11specifying a run description: 4-4

Runs: 2-3, 2-4, 4-3, 4-4, 8-1, 9-2, 9-3, 11-11

S

Savingfiles: 11-11links: 19-18runs: 11-11

Saving: 11-11, 19-18Scrolling

paired: 20-19Scrolling: 20-19Setup Calculation Options form

about: 4-5Setup Calculation Options form: 4-5Setup forms

accessing: 4-1Setup forms: 4-1Setup ReportOptions form: 4-13Setup Specifications form

entering global information: 4-2Setup Specifications form: 4-2Setup Units Set sheets: 4-10Sheets

displaying: 1-3, 1-5Sheets: 1-3, 1-5Simuations

controlling from automation client: 20-21Simuations: 20-21Solids

conventional: 5-21identifying: 5-20nonconventional: 5-21

Solids: 5-20, 5-21Special systems property methods: 6-5Specialty Chemicals template: 2-15Starting

new run: 2-3Starting: 2-3Startup tab: 12-9Status

indicators: 1-6messages: 8-2, 8-3

Status: 1-6, 8-2, 8-3Step by step instructions: 3-3Stoichiometry

mass balance checking: 4-7Stoichiometry: 4-7Summary files: 11-8Supercritical components

Henry’s law: 6-12, 7-3parameter requirements: 7-3

Supercritical components: 6-12, 7-3Symbols

definition: 1-6explaning status: 1-6

Symbols: 1-6System options

overriding defaults: 4-9System options: 4-9Systems sheet: 4-9

T

Tabular dataadjusting for pressure: 7-25adjusting reference states: 7-24entering: 7-21

Tabular data: 7-21, 7-24, 7-25Task help: 3-3Templates


about: 2-4, 11-9Air Separation: 2-12Chemicals: 2-13choosing: 2-4creating your own: 12-11Electrolytes: 2-14Gas Processing: 2-11General: 2-7importing: 11-10Petroleum: 2-9Pharmaceutical: 2-16saving: 11-10Specialty Chemicals: 2-15

Templates: 2-4, 2-7, 2-9, 2-11, 2-12, 2-13,2-14, 2-15, 2-16, 11-9, 11-10, 12-11

Ternary parameters: 7-16Text

adding to plots: 10-6adding: 10-6changing: 10-7modifying: 10-7

Text editorspecifying: 11-15

Text editor: 11-15Text: 10-6, 10-7Toolbars

available: 12-2Calculation Run: 8-2customizing: 12-2default: 1-3description: 1-3moving: 12-3

Toolbars: 1-3, 8-2, 12-2, 12-3Tools Options Startup tab: 12-9Tree structure

about: 20-5automation interface: 20-7dot notation: 20-8Variable Explorer: 20-5

Tree structure: 20-5, 20-7, 20-8

U

UNIFAC groupsspecifying: 5-24

UNIFAC groups: 5-24Unit Sets form: 4-10

Unit Tableabout: 20-12

Unit Table: 20-12units of measure

changing: 20-13Units of measure

about: 4-10user-defined: 4-10viewing: 4-10

units of measure: 20-13Units of measure: 4-10Units sets

defining your own: 4-10example of defining: 4-12viewing: 4-10

Units sets: 4-10, 4-12UnitString property

using: 20-12UnitString property: 20-12Upward Compatibility

options 12-9User-Defined Component Wizard 5-8

opening 5-8

V

Value related attributes: 20-10ValueForUnit property: 20-12ValueType property: 20-9Variable Explorer

about: 20-5example of using: 20-6using: 20-5, 20-6

Variable Explorer: 20-5, 20-6Variable nodes attributes: 20-11Variables

selecting for plots: 10-5Variables: 10-5Viewing

forms and sheets: 1-3Viewing: 1-3Viscosity curves

entering: 18-7Viscosity curves: 18-7Visual Basic

about: 19-1Visual Basic: 19-1


VLE datagenerating: 17-8

VLE data: 17-8

W

Warningsrequesting: 4-8

Warnings: 4-8Website

AspenTech: 3-4Website: 3-4What’s This button: 3-2Workbook mode: 12-10Working directory

specifying: 11-14Working directory: 11-14World Wide Web site: 3-4