getting started with batchreactor - process simulation · be calculated for both process and...

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Example: simulation of the Chlorotoluene chloration

Getting started with

BatchReactor

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This document presents the different steps to follow in order to

simulate a batch reactor synthesis using BatchReactor software.

This presentation is supported with an example: the chloration of

the chlorotoluene.

This example is available in the BatchReactor example directory

( reactor2.pbpr input file)

The summary of this Getting Started is:

Part 1 – Description of the example

Part 2 – General points on the software interface

Part 3 – Description of the different steps to simulate the example

Introduction

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Part 1

Description of the example:

• Description of the reaction system

• Compounds and thermodynamic model

• Description of the equipments

• Operating mode

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Gaseous chlorine is fed into a liquid chlorotoluene charge. The

reaction takes place in liquid phase. A nitrogen sweeping is

maintained during the reaction.

The main reaction is as follow:

C7H7Cl + Cl2 C7H6Cl2 + HCl

Chloromethyl chloro benzene (ACl) and hydrogen chloride are

produced. The reaction rate is found to be expressed with a partial

order equal to 1 for each reactant, a frequency factor

Ko = 2.7203e17 mol/l .s and energy activation

Ea = 130320 J /mol

Description of the reaction system

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Side reaction is:

C7H6Cl2 + Cl2 C7H5Cl3 + HCl

Chloro-2-dichloro methylbenzene (dichloride) and hydrogen

chloride are formed. The kinetic law is also expressed with

partial order equal to 1 for each reactant, Ko = 580 mol / l .s

and

Ea = 42200 J /mol

The heat of reactions are calculated from the standard

enthalpies of formation at 298 K (perfect gas state).

Description of the reaction system

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The compounds involved are:

- Chlorotoluene (CT)

- Chloromethyl chloro benzene (ACl)

- Chloro-2-dichloro methylbenzene (dichloride)

- Chlorine

- Hydrogen chloride

- Nitrogen

The thermodynamic model selected is NRTL. Binaries

interaction parameters expressed in cal/mol are:

CT-ACl

CT- Dichloride

ACl-Dichloride

-707,3

-1246

64,339

775,31

1463,5

-79,04

0,1939

0,1584

0,4097

Compounds and thermodynamic model

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Two feeds are provided in the reactor: the first is for the reactant and

the second is for nitrogen sweeping.

Reactor characteristics are:

-Hemispherical vessel of 3m3 volume, 1400 mm diameter

-3 blades impeller of 1120 mm diameter located at 300 mm from the

bottom and rotating at 90 RPM.

-Baffled jacket 50 mm thick and 1366 mm high

-Wall thickness is 17 mm with a thermal conductivity of 15,3 W/m/K.

-Reactor weight is 800 kg with a specific heat of 500 J/Kg/K

-Utility fluid is steam at 6 bars and 200 kg/h or cooling water at 25°C

and normal flowrate of 4 000 kg/h. Heat transfer coefficients will

be calculated for both process and utility sides.

Thermal losses are neglected and no inserts are taken into account.

Description of the equipment

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The reactor is closed and equipped with a two-stage condenser. A vapor outlet is leaving the second stage and a liquid outlet collects both condensates

The first stage of the condenser has an exchange area of 15 m2 and the global heat transfer coefficient is 300 kcal/h m2 °C. It is cooled by 3000 kg/h of water at 20°C.

The second stage has an exchange area of 0,5 m2 and a global heat transfer coefficient is 300 kcal/h m2 °C. The service fluid is at -15°C with a flowrate of 100 Kg/h. Its specific heat is 0,7933 cal/g/K at -15°C.

Pressure drop in both stages are neglected.

Description of the equipment

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The reactor is charged with 2 400 kg of chlorotoluene at 25°C and

atmospheric pressure.

First step: heating

Total reflux is maintained until the temperature reach 58°C.

Nitrogen flow is 1 kg/h at 25°C and atmospheric pressure. The total

pressure is equal to the atmospheric pressure.

Second step: reaction

The reactor is fed during 2 hours with 60 kg/h of chlorine at 3 bar.

The nitrogen sweeping is maintained. The reactor temperature is

controlled at value of 62°C by acting on the cooling water flowrate.

PID controller parameters are :

-Minimum / maximum values 59°C / 65°C

-Type : feedback, P = -5, Ti = 500 s, Td = 0

-The valve is equal percentage with Cv = 30. Sampling time is

10 s.

Operating mode

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Part 2

General points on the software interface:

• The main window

• Using the menu bar

• Choosing the unit system

• Create a new simulation file

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Menu bar

Scenario

view

Tools bar

Topology

panel

Flowsheet

view

The main window

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File management

(new, open, save, save

as, close)

Steps and events

connections

Units management

Units

conversion Numerical

parameters

Graphical objects

(forms, pictures, text)

Sheet

properties

Print

Copy flowsheet

Last simulation

results

Synopsis

Copy, cut,

paste, delete

View

compounds list

Compounds,

thermodynamic,

chemical reactions

Start

simulation

Calculator

Report

parameters

Bulk

properties

Using the menu bar

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1- Select a predefined

system and click on

“Apply system”

2- Change a given unit

by another by clicking

on the name

3- Click on OK to validate

Choosing the unit system

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1- Click on « create a new document »

3- Open the synopsis

(optional)

4 – Fill the form

2- Save the file

Create a new simulation file

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Part 3

Description of the different steps to simulate

the example

• Phase 1: Select your compounds

• Phase 2: Select your thermodynamic model

• Phase 3: Describe the chemicals reactions

• Phase 4: Describe the reaction system

• Phase 5 : Describe the operating steps

• Phase 6: Run the simulation

• Phase 7: Display the simulation results

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2- Double click on

the calculator.

A calculator allow

you to define a list

of compounds and

a thermodynamic

model

1- Click on the

thermodynamics and

compounds icon

3- Click on “open a compounds file”

In this example, the compounds needed

for the simulation have been

stored in a private database called

“chlorotoluene.compounds”

Phase 1:Select your compounds

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4- Select

“chlorotoluene.compounds”


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5- The compounds imported from the compounds file are listed.

CT, chlorine, hydrogen chloride and nitrogen are from the standard

databank. ACl and dichlorine have been created by the user.


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1- Click on the “ Model” tab to open

the thermodynamic models

configuration window.

2- All thermodynamic models

available are listed here.

Use the scroll bar to go

through the complete list.

Select NRTL as the model to

be used in the example

Phase 2: Select your thermodynamic mode

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2- The NRTL thermodynamic

profile is

automatically displayed

3- Click on “Binaries” to access

the binaries interaction

parameters of the NRTL model

1- Enter a name for your

calculator (optional)

Phase 2: Select your thermodynamic model

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5- You can enter your binaries interaction parameters

Click on OK at the bottom to exit the thermodynamic calculator

Phase 2: Select your thermodynamic model

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1- Click on “edit the

chemical reactions”

to enter in the chemical

reactions description

panel

2- Select “add a reaction”

Phase 3: Describe the chemical reactions

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3- Select the reaction

type, “kinetic” in this

case

4- Enter a name

5- Select the phase

where the reaction

takes place

6- Select “Reaction

heat” tab


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7- Select the reaction heat

model, calculated from

standard enthalpies of

formation

8- Select “Kinetic” tab


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9- Select “Arrhenius”

and enter the activation

energy value

10- Select “Compounds” tab


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11- Enter the stoichiometry coefficients (- for reactants

and + for products) and the orders of the considered reaction

12- Select

“Model” tab


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13- Enter the

Frequency factor

14- Click on OK to exit


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15- Enter the second

reaction:

- add a reaction

- describes the second

reaction as for the first


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The main flowsheet allows the display of the reaction system (inlet and outlet storages, reactor and condensing system, ) and provide direct access to the different windows allowing the description.

1- Select the calculation mode

Phase 4: Describe the reaction system

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2- Select the relevant options:

-closed type

-with a condenser

-hemispherical bottom

-3 retreating-blades impeller

-joined external jacket

Phase 4: Describe the reaction system

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1- Drag and drop

an additional feed

Phase 4: Describe the reaction system 1- Feeds

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2- Click on each storage and change the name:

-N2 for nitrogen feed

-Cl2 for chlorine feed

The characteristics of each streams

will be requested during the definition

of the operating steps.

Phase 4: Describe the reaction system 1- Feeds

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Click on “Head

space”

Select « Other » and « Nitrogen » as compound

in the list (nitrogen blanketting)

Phase 4: Describe the reaction system 2- Reactor

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Click on “Mixing

device”

Select "3 retreating blades impeller" in the list

Enter the diameter and the height from the bottom

You can save your mixing

system in the database

managed by Simulis

Technology


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Temperatures and volumes

warning can be used to set

constraints to the process

(technical, safety…).

Enter the values as shown.

Enter the total volume of the

reactor Enter initial temperature and

pressure

1 – Double clic

on the reactor

icon


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Click on “Initial

load”

Enter composition and mass

of the initial load


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Click on “Wall heat

exchanger”

Enter layout, jacket characteristics

and geometrical parameters


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Click on “Wall materials”

Enter wall materials characteristics.

One or two material types could be selected


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Click on “Vessel bottom

geometry”

Enter vessel bottom characteristics


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Select the validation tab.

This tab indicates warning messages. If the data are

correctly entered, this tab should be empty and the

reactor icon is not highlighted anymore.


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The reactor icon is not

highlighted anymore.

The global validation system report other

missing or not consistent information. That is

normal as your file is under construction.


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Double click on “Condenser”

Enter the number of stages.Two condensers in serie can be defined

Phase 4: Describe the reaction system 3- Condenser

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Double click on a tank1 - Enter the name of the gas tank

2- Enter the name of the liquid tank

Phase 4: Describe the reaction system 4- Products tanks

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The description of the reactor

operations is made in the scenario

window by a succession of steps and

events.

Phase 5: Describe the operating steps

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1- Click on “Variable heat duty” step. 2- Click on the scenario window

A new step and a new event will be created


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1- Click on “connection”.

2- Click on the first triangle (operation start) and then

click on the first step

A new connection will be created


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1- Select “Feed is open”

2- Enter operating parameters during

the first step:

• Temperature

• Pressure

• Feed composition

• Total mass flowrate

3- Click on OK


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1- Select “Condenser is open”

3- Enter operating parameters

for the condensing first stage

during the first step:

•Calculation type

•Exchange coefficient

•Exchange area

•Pressure drop

•Fluid type

•Inlet temperature

•Mass flowrate

2- Select “Calculated

condenser”

and select 2 stages

Double click on the condenser to access to the detail view


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1- Enter operating parameters for

the second condensing stage

During the first step:

•Calculation type

•Exchange coefficient

•Exchange area

•Pressure drop

•Fluid type

•Inlet temperature

•Mass flowrate

2- Click on OK

Click on the 2nd stage


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1- Double click on the reactor

icon on the HEATING flow

scheme to enter in this view

2- Enter operating

parameters:

• reflux percentage

(1 for total reflux)

•Pressure specification

3- Click on

“Mixing parameters”


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2- Enter operating parameters:

• Fluid type

• Mass flowrate

• Pressure

Click on “Wall heat exchanger” to enter the detail view and

set the

heating operating parameters during this step

1- Select “the wall heat exchanger is in use”


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Select the first step and duplicate it into a new step “Specified TR with thermal device”

(right clic).

This copy will avoid to reenter most of the detail information of the new step


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2- Enter the feed operating

parameters during the second step:

• Temperature

• Pressure

• Feed composition

• Mass flowrate

1- Select “Feed is open”

3- Click on OK

Double click on the feed Cl2


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2- Select “PID”

3- Enter temperature

set point, minimum and

maximum

5- Click on PID to enter the

detail view

4- Enter minimum

and maximum flowrate

1- Double click on the reactor

icon


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1- Double click on

the event

3- Select “Time spent

since beginning

of step”

5- Click on “OK”

4- Enter the duration

of the step

2- Enter the name

of the event


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Define your options

for the presentation

of the report

Click on “Report parameters”

Click on “Start the simulation”

Save the file

Phase 6: Run the simulation

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Access to the report

and review:

- reactor characteristics

- mass and energy

balance versus time for

each operating step

- mass balance at the

end of each step

Phase 7: Display the simulation results

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getting started with batchreactor - process simulation · be calculated for both process and...

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