vmgsim-a new modeling platform for acid gas treating and s

Virtual Materials GroupVirtual Materials Group

VMGSim - A New Modeling Platform for Acid Gas Treating and SulfurRecovery

James van der Lee, Raul Cota , Ryan Krenz, Glen Hay, Yau Kun Li, Marco Satyro, Gerald Jacobs, William Y. Svrcek,

Virtual Materials Group, Inc. Calgary, Alberta, CanadaBrimstone Sulfur Symposium – Vail, Colorado, September 12th - 15th 2006

Virtual Materials Group

Outline

• Brief Intro to Virtual Materials Group• Brief Intro to VMG Thermo• Brief Intro to VMGSim• Highlight VMGSim functionality• Highlight Amine functionality• Highlight Claus functionality• Examples


Virtual Materials Group Profile

• In-Depth knowledge of process simulation software development and support

• Extensive track record in thermodynamics applied to process simulation

• All partners involved in the creation of highly successful former simulation tools: HYSIM, HYSYS, HYPROP, DISTIL, GEM, IMEX


Strategic Partners

• Thermodynamics Research Center at the National Institute of Standards and Technology - Physical Property Databases

• Dr. Carl Yaws, Lamar University• CO-Lan• University of Calgary – Process Control

and Simulation Group


VMGThermo – VMG’s Bedrock

Carbon Dioxide / Ethane at 250 KBrown, T. S.; Kidnay, A. J.; Sloan, E. D., Fluid Phase Equilib., 1988, 40, 169.

1000

1200

1400

1600

1800

2000

2200

0.00 0.10 0.20 0.30 0.40 0.50 0.60 0.70 0.80 0.90 1.00

Carbon Dioxide Mole Fraction

Pres

sure

, kP

a


VMGThermoAcid Gas Water

Content, Dewpoints and Hydrate Formation


VMGThermoWater content of acid gas (C1-CO2 shown) mixtures

Saturated Water Content CO2 Rich Mixtures - GPA RR-120

0

50

100

150

200

250

300

350

400

450

0 500 1000 1500 2000 2500 3000 3500 4000

Pressure, psia

Wat

er C

onte

nt, l

b/M

MSC

F

Pure C1 90°F CO2-rich 90°F CO2-rich 120°F CO2-rich 122°F


VMGThermoAcid gas components also affect hydrate formation

Natural gas with CO2 (Adisasmito and Sloan 1992)

0

2000

4000

273.00 278.00 283.00

Temperature (K)

Pres

sure

(kPa

)

0% 31.40% 66.85% 89.62%


VMGSimA Modern Steady-State Simulator

• Intersection of several technologies• VMGThermo Physical Property System• Next generation SIM42 Process Simulation Kernel• Microsoft Productivity Technologies (Visio, Excel,

Visual Basic, Graphical Controls)

• True Component Oriented Technology


Process Simulation Kernel

• State of the Art Chassis – Intelligent Information Propagation, Partial Information Flow and Degree of Freedom Handling

• Modern Software Architecture – Python• Easily wrapped as a Windows application• Easily extended to virtually any situation


Process Simulation Kernel• Non-sequential solver• Includes extensive Suite of Unit Operations• Chemical reaction parser• Advanced Tower Solution Algorithm• Supports multiple nested flowsheets and

subflowsheets


VMGSim - GUI

• The graphical user interface• Interacts with the Simulation Kernel

module via its COM interface• Optional interface to Microsoft office

components– Visio – Creation of process flow diagram,

PFD– Excel – Via the Excel Unit Operation.


Strengths of VMGSim

• Completely Interactive, bidirectional with partial information flow and degrees of freedom analysis

• Employs modern software technology with limitless potential for deployment

• Ease of Customization – OLE Automation/ActiveX• Incorporation of Excel as fully integrated unit

operation platform• Incorporation of Visio as graphics platform for GUI• Component-based architecture• Can be script driven or via other external programs


VMGSim – Extend and Customize

• Excel Unit Operation• SOP Operations (Script Unit Operations)• Call or view externally with VB or Com-like interface• Write directly in native Sim42 Python


VMGSim – Design/Rating Operations and Extensions

• Xchanger Suite from HTRI• STX and ACX from Heat Transfer

Consultants• API 520 Relief Valve Sizing• Single and Multiphase Pipe Flow• Distillation Tray Rating and Sizing• Vessel Design and Rating


Amines & Sulfur in VMGSim• Support for Amine and Sulfur starts with the

thermodynamic model– Specially developed property packages for both

process types• As mentioned any available unit operation in

VMGSim can be used with these property packages

• Amine process and Sulfur Recovery Units (SRU) both have special unit operation requirements– Amine – Tower Behavior, Information summary– SRU – Specialized Set of unit operations Furnace,

Converters, etc.


Amines Property Package• Detailed review and evaluation of

thermodynamic data necessary for amine plant modeling

• Detailed review and evaluation of mass transfer data necessary for CO2 and H2S efficiency estimation

• Boundary Conditions:– Able to model mixed amines– Able to model physical solvent blends, i.e., Selexol– Able to model other chemically actives compounds

(e.g. potassium carbonate)– Accurate physical and transport properties


Amines Property Package

• Gibbs free excess energy developed in-house:

ESR

EMR

ELR

E GGGG ++=

• Automatic selection of reaction sets based on components

( ) ( )∏=

=nc

ijii TKx ij

1

αγ


Amines Property Package• Data Regression Procedure• Extensive Data Evaluation from 1930 to 2006• Systematic Search for Outliers and Smoothed

Data• Systematic Regression of Water/Amine and

Water/Physical Solvent Pairs

( )∑=

+=np

iiCOiSH eeOF

1

2,2

2,2

EAcid

CAcid

Acid pp

e ln=


DEA / H2S ResultsH2S partial pressure dispersion Plot over DEA

1.00E-05

1.00E-04

1.00E-03

1.00E-02

1.00E-01

1.00E+00

1.00E+01

1.00E+02

1.00E+03

1.00E-04 1.00E-03 1.00E-02 1.00E-01 1.00E+00 1.00E+01 1.00E+02 1.00E+03

Experimental H2S Partial Pressure, psia

H2S

Calc

ulat

ed P

artia

l Pre

ssur

e, p

sia

R-3R-4R-6R-7R-9R-10


DEA / CO2 ResultsCO2 partial pressure dispersion Plot over DEA

1.00E-03

1.00E-02

1.00E-01

1.00E+00

1.00E+01

1.00E+02

1.00E+03

1.00E-04 1.00E-03 1.00E-02 1.00E-01 1.00E+00 1.00E+01 1.00E+02 1.00E+03

CO2 experimental partial pressure, psia

CO2

calc

ulat

ed p

artia

l pre

ssur

e, p

sia

R-3R-4R-5R-7R-8R-9


DEA / - CO2 and H2S ResultsCO2 and H2S Dispersion Plots over 2N DEA at 50 C - Lee, Otto and

Mather, 1974 - Model Amines++

0.01

0.10

1.00

10.00

100.00

1000.00

0.01 0.10 1.00 10.00 100.00 1000.00

Experimental acid gas partial pressure

Calc

ulat

ed a

ciid

gas

par

tial

pres

sure

H2SCO2


Amine Process Modeling

• Account for kinetic effects– Added several efficiency options to towers using

amine package• Auto Calculation

– Efficiencies calculated based on tray geometry, process conditions

– Included Option to estimate tower size using GPSA estimation methods

• Amine Default– Efficiencies set based on amine/mixture being used

– Exposed CO2 and H2S multipliers to user as an easy means to match plant data if necessary


Amine Process Modeling

• Tower Convergence – VMGSim automatically detects if an amine

tower is being used and automatically modifies the tower solution method to minimize or eliminate the need for user modification

• Added Amine Detail Unit Operation– Calculates amine specific parameters, mol

AG/ mol Amine, Amine weight % etc.


Why Model SRU’s?

Process Synthesis– Evaluate different process configurations– Heat & material balance

• Use for equipment design/rating • Infer information in difficult to measure parts of the

plant

• Process understanding– Evaluate different process configurations– Sensitivity Studies


Why Model SRU’s?

• Process Optimization– Evaluate different process configurations– Estimate optimum operating conditions

• Plant Operation, Monitoring and Optimization– Use model as training– Use model with plant data to act as soft sensor, infer

intermediate points etc– Adapt model provide suggestions on optimum

operating points based on current data


Claus Property Package• Developed in house property package

specifically for SRU models– Accurate Ideal Gas Gibbs Free Energies from 298 to

3000 K– Extensive Coverage – S1, S2, S3, S4, S5, S6, S7,

S8, light hydrocarbons, mercaptans, sulfides, oxysulfides, BTEX, H2S, CO2, CO

– Accurate VLE model includes water handling– Extensible VLE model can accommodate solubility of

gases in molten sulfur– Accurate enthalpy model– Accurate Transport Properties


Sulfur – Physical PropertiesIdeal Gas Gibbs Free Energy of Formation - Sulfur Species

0.00

100.00

200.00

300.00

400.00

500.00

600.00

700.00

800.00

900.00

1000.00

0.0 500.0 1000.0 1500.0 2000.0 2500.0 3000.0 3500.0

Temperature, K

Idea

l Gas

Gib

bs F

ree

Ener

gy o

f Fo

rmat

ion,

kJ/

mol

s1s2s3s4s5s6s7s8


Sulfur – Physical PropertiesSulfur (S1) Vapor Pressure

0.00

50.00

100.00

150.00

200.00

250.00

300.00

350.00

400.00

400 450 500 550 600 650 700

Temperature, K

Pres

sure

, kPa

LitVMG


Sulfur – Transport PropertiesLiquid Sulfur Viscosity

1

10

100

1000

10000

100000

0 100 200 300 400 500 600 700 800

Temperature, F

Vis

cosi

ty, c

P

SDBVMG


Sulfur – Transport PropertiesSulfur Liquid Thermal Conductivity

0.00

0.02

0.04

0.06

0.08

0.10

0.12

0.14

0.16

0.18

0.00 100.00 200.00 300.00 400.00 500.00 600.00 700.00

Temperature, F

Ther

mal

Con

duct

ivity

, BTU

/ft.h

.F

SDBVMG


SRU Modeling• Gibbs reactor basis for most SRU unit operations• Gibbs reactor also available in equilibrium reactor unit op

∑ ∑= =

⎟⎟⎠

⎞⎜⎜⎝

⎛+==

nPhases

j

nc

i ij

ijiij f

fRTGnnGg

1 10

0 ln

∑=

=nc

iiikk nab

0

∑ ∑= =

⎟⎠

⎞⎜⎝

⎛−+=

nElements

k

nc

iiikkk nabgf

1 1λ

0=⎟⎟⎠

⎞⎜⎜⎝

⎛∂∂

inf

∑ ∑= =

=nPhases

j

nc

iij nn

1 1


SRU ModelingSRU processes required a new set of unit

operations to be added, these include– Reaction furnace – Waste heat boiler– Catalytic Converter– Reheat Burner– Sulfur Heater– Hydrogenation Reactor– Sulfur Condenser– Selective Oxidation Reactor– Sulfur Detail


SRU Modeling

• The SRU unit operations were design to be user friendly and flexible– Multiple options to account for furnaces

kinetic effects– Multiple options to account for converter

conversions– Dew point margin calculated in the converter– Sulfur Detail provides convenient summary of

SRU streams, H2S:SO2 Ratio, DewPoint etc.


Amine & SRU Modeling in VMGSim

• Amine treating and SRU process models are built in the same way as any other process model is in VMGSim– Features available in VMGSim are available

with Amine and SRU models• You are free to build the models you want

– Add a feed, controller, heat exchanger etc. were you want it

– Match your exact plants layout


Amine & SRU Modeling in VMGSim

• Amine treating and SRU models can be included in the same case as can other process models– Investigate effect of variation of upstream unit

operations feeds, configurations, operating condition etc.

– Can use variables from upstream unit operations in Amine or SRU process control schemes


Complete Gas Plant Model

• Complete Gas Plant built in one simulation including:– Gas Gathering– Amine Sweetening– TEG Dehydration– Claus Plant– Liquid Recovery

• The best property package for the respective section can be used


Complete Gas Plant Model

• Since the different sections are seamlessly integrated, a change in the process will be propagated down stream


Implementing Custom Furnace Correlations

• Custom correlations can be implemented via the Excel Unit operation

• Does not require any coding• The Excel op acts as though it was any other

unit operation• Provides a high degree of flexibility • Allows complete control over the correlations

being used– Proprietary correlations– Based on plant data


Import Values From VMGSim

Perform Calculations in Excel

Export Results To VMGSim


Implementing Custom Correlations

• Can use built in case regression tool to fit correlation parameters given a set of data

• Can set up a case that would be used as a template

• Format and store data in Excel, input to case


Conclusions

• Gave summary of Virtual Materials Group• Gave summary of VMGThermo• Gave summary of VMGSim• Summarized the Amine modeling

capabilities in VMGSim• Summarized the SRU modeling

capabilities in VMGSim


Conclusions

• Presented a complete Gas plant model – Highlighted the benefits of this type of model

• Presented a model in which Custom Kinetic correlations were implemented in a SRU process– Demonstrated the flexibility of the VMGSim

modeling capabilities

Virtual Materials GroupVirtual Materials Group

VMGSim - A New Modeling Platform for Acid Gas Treating and SulfurRecovery

James van der Lee, Raul Cota , Ryan Krenz, Glen Hay, Yau Kun Li, Marco Satyro, Gerald Jacobs, William Y. Svrcek,

Virtual Materials Group, Inc. Calgary, Alberta, CanadaBrimstone Sulfur Symposium – Vail, Colorado, September 12th - 15th 2006



Example Applications• Dynamic process simulation – Albian Sands Operator Training

System• Turbine Performance Monitoring – General Electric &

RollsRoyce• Batch Distillation – Pharmacia, Eli Lilly• Relief System / Multiphase Flow – iPrism, PPM (Pressure

Protection Manager), Relief++, Pipeflo, Wellflo, • Heat Transfer Equipment Design – Xchanger Suite• Multiphase Flow – Wellflo and Pipeflo• Refinery Performance Monitoring – General Physics



• Expert Support on Fluid Phase and Physical Property Estimation

• Extensively and continuously validated• Consistent interaction parameters• Flash calculations used outside normal

process simulation realm – HV, Dynamic PH, Compressibility, Speed of Sound



• VMGThermo is the thermo-server for VMGSim

• Product is also marketed as a plug-in software component

• Clients range from engineering software firms to process equipment manufacturers to control system suppliers

• Offline and real-time applications

vmgsim-a new modeling platform for acid gas treating and s

Documents

simulation tools

simulation kernel module

f co2rich

co2 adisasmito

hydrate formationnatural

partial information

vmg thermo brief intro

excel unit operation