Getting started with

BatchReactor

Example: simulation of the Chlorotoluene chloration

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Introduction

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
( [Link] input file)

The summary of this Getting Started is:

Part 1 Description of the example

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Part 2 General points on the software interface
Part 3 Description of the different steps to simulate the example

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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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Description of the reaction system

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

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Description of the reaction system

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).

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Compounds and thermodynamic model

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 -707,3 775,31 0,1939

CT- Dichloride -1246 1463,5 0,1584

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ACl-Dichloride 64,339 -79,04 0,4097

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Description of the equipment

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 25C
and normal flowrate of 4 000 kg/h. Heat transfer coefficients will

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be calculated for both process and utility sides.
Thermal losses are neglected and no inserts are taken into account.

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Description of the equipment

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 20C.

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 -15C
with a flowrate of 100 Kg/h. Its specific heat is 0,7933 cal/g/K at -
15C.

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Pressure drop in both stages are neglected.

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Operating mode

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

atmospheric pressure.

First step: heating

Total reflux is maintained until the temperature reach 58C.
Nitrogen flow is 1 kg/h at 25C 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 62C by acting on the cooling water flowrate.
PID controller parameters are :
-Minimum / maximum values 59C / 65C

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-Type : feedback, P = -5, Ti = 500 s, Td = 0
-The valve is equal percentage with Cv = 30. Sampling time is
10 s.

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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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The main window

Menu bar

Tools bar

Topology
panel

Scenario
view

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Flowsheet

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view
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Using the menu bar

File management Copy flowsheet

(new, open, save, save Print
as, close) Sheet Copy, cut,
properties paste, delete
Synopsis

Graphical objects
Compounds, Bulk (forms, pictures, text)
thermodynamic, properties Calculator
chemical reactions

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Steps and events
View connections
compounds list Units
conversion Numerical Start
parameters simulation

Report Last simulation

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parameters results
Units management
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Choosing the unit system

1- Select a predefined
system and click on
Apply system

2- Change a given unit

by another by clicking
on the name

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3- Click on OK to validate

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Create a new simulation file

1- Click on create a new document

2- Save the file

3- Open the synopsis

(optional)

4 Fill the form

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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

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Phase 7: Display the simulation results

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 Phase 1: 16

Select your compounds

2- Double click on
the calculator.
A calculator allow
you to define a list
1- Click on the of compounds and
thermodynamics and a thermodynamic
compounds icon model

3- Click on open a compounds file

In this example, the compounds needed
for the simulation have been
stored in a private database called

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[Link]

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 Phase 1: 17

Select your compounds

4- Select
[Link]

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Phase 1: 18

Select your compounds

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

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CT, chlorine, hydrogen chloride and nitrogen are from the standard
databank. ACl and dichlorine have been created by the user.

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 Phase 2: 19

Select your thermodynamic mode

1- Click on the Model tab to open

the thermodynamic models
configuration window.

2- All thermodynamic models

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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

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 Phase 2: 20

Select your thermodynamic model

3- Click on Binaries to access 2- The NRTL thermodynamic
the binaries interaction profile is
parameters of the NRTL model automatically displayed

1- Enter a name for your

calculator (optional)

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Phase 2: 21

Select your thermodynamic model

5- You can enter your binaries interaction parameters

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Click on OK at the bottom to exit the thermodynamic calculator

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 Phase 3: 22

Describe the chemical reactions

1- Click on edit the

chemical reactions
to enter in the chemical
reactions description
panel

2- Select add a reaction

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 Phase 3: 23

Describe the chemical reactions

6- Select Reaction
3- Select the reaction heat tab
type, kinetic in this
case

4- Enter a name

5- Select the phase

where the reaction
takes place

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 Phase 3: 24

Describe the chemical reactions

8- Select Kinetic tab

7- Select the reaction heat

model, calculated from
standard enthalpies of
formation

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 Phase 3: 25

Describe the chemical reactions

9- Select Arrhenius
and enter the activation
energy value

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10- Select Compounds tab

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 Phase 3: 26

Describe the chemical reactions

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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 Phase 3: 27

Describe the chemical reactions

13- Enter the

Frequency factor

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14- Click on OK to exit

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 Phase 3: 28

Describe the chemical reactions

15- Enter the second

reaction:
- add a reaction
- describes the second
reaction as for the first

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 Phase 4: 29

Describe the reaction system

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

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 Phase 4: 30

Describe the reaction system

2- Select the relevant options:

-closed type
-with a condenser
-hemispherical bottom
-3 retreating-blades impeller
-joined external jacket

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 Phase 4: Describe the reaction system 31

1- Feeds

1- Drag and drop

an additional feed

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 Phase 4: Describe the reaction system 32

1- Feeds

2- Click on each storage and change the name:

-N2 for nitrogen feed
-Cl2 for chlorine feed

The characteristics of each streams

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will be requested during the definition
of the operating steps.

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 Phase 4: Describe the reaction system 33

2- Reactor

Select Other and Nitrogen as compound

Click on Head in the list (nitrogen blanketting)
space

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 Phase 4: Describe the reaction system 34

2- Reactor

Select "3 retreating blades impeller" in the list

Click on Mixing Enter the diameter and the height from the bottom
device

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You can save your mixing
system in the database
managed by Simulis
Technology

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 Phase 4: Describe the reaction system 35

2- Reactor

1 Double clic Enter initial temperature and Enter the total volume of the
on the reactor pressure reactor
icon

Temperatures and volumes

warning can be used to set

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constraints to the process
(technical, safety).
Enter the values as shown.

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 Phase 4: Describe the reaction system 36

2- Reactor

Click on Initial
load

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Enter composition and mass
of the initial load

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 Phase 4: Describe the reaction system 37

2- Reactor

Enter layout, jacket characteristics

Click on Wall heat and geometrical parameters
exchanger

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 Phase 4: Describe the reaction system 38

2- Reactor

Enter wall materials characteristics.

One or two material types could be selected
Click on Wall materials

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 Phase 4: Describe the reaction system 39

2- Reactor

Enter vessel bottom characteristics

Click on Vessel bottom

geometry

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Phase 4: Describe the reaction system 40

2- Reactor
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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Phase 4: Describe the reaction system 41

2- Reactor

The reactor icon is not

highlighted anymore.

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The global validation system report other
missing or not consistent information. That is
normal as your file is under construction.

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 Phase 4: Describe the reaction system 42

3- Condenser

Enter the number of stages.

Two condensers in serie can be defined
Double click on Condenser

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 Phase 4: Describe the reaction system 43

4- Products tanks

1 - Enter the name of the gas tank

Double click on a tank

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2- Enter the name of the liquid tank

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Phase 5: 44

Describe the operating steps

The description of the reactor

operations is made in the scenario
window by a succession of steps and
events.

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 Phase 5: 45

Describe the operating steps

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

A new step and a new event will be created

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 Phase 5: 46

Describe the operating steps

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

click on the first step
1- Click on connection.
A new connection will be created

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Phase 5: 47

Describe the operating steps

1- Select the first step (double click on the icon)

3- Click on N2 feed

2- Change the name by HEATING

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 Phase 5: 48

Describe the operating steps

1- Select Feed is open

2- Enter operating parameters during

the first step:
Temperature
Pressure
Feed composition
Total mass flowrate

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3- Click on OK

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 Phase 5: 49

Describe the operating steps

Double click on the condenser to access to the detail view

1- Select Condenser is open

2- Select Calculated
condenser
and select 2 stages

3- Enter operating parameters

for the condensing first stage
during the first step:
Calculation type

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Exchange coefficient
Exchange area
Pressure drop
Fluid type
Inlet temperature
Mass flowrate

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 Phase 5: 50

Describe the operating steps

Click on the 2nd stage

1- Enter operating parameters for

the second condensing stage
During the first step:
Calculation type
Exchange coefficient
Exchange area
Pressure drop

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Fluid type
Inlet temperature
Mass flowrate

2- Click on OK

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 Phase 5: 51

Describe the operating steps

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

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3- Click on
Mixing parameters

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 Phase 5: 52

Describe the operating steps

Enter mixing operating parameter

during the first step:
Rotation speed

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 Phase 5: 53

Describe the operating steps

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

2- Enter operating parameters:

Fluid type

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Mass flowrate
Pressure

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Phase 5: 54

Describe the operating steps

Click on the HEATING step ending event

1- Enter the name

of the event

2- Enter event
type and value

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 Phase 5: 55

Describe the operating steps

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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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 Phase 5: 56

Describe the operating steps

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Connect appropriately the new step to the ending event of the HEATING step
and to the final simulation event

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Phase 5: 57

Describe the operating steps

Double click on the feed Cl2

1- Select Feed is open

2- Enter the feed operating

parameters during the second step:
Temperature
Pressure
Feed composition

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Mass flowrate

3- Click on OK

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 Phase 5: 58

Describe the operating steps

1- Double click on the reactor

icon

2- Select PID

3- Enter temperature
set point, minimum and
maximum

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4- Enter minimum
and maximum flowrate

5- Click on PID to enter the

detail view

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 Phase 5: 59

Describe the operating steps

1- Enter controller parameters

2- Enter valve parameters

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3- Click on OK

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Phase 5: 60

Describe the operating steps

1- Double click on
the event

2- Enter the name

of the event

3- Select Time spent

since beginning
of step

4- Enter the duration

of the step

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5- Click on OK

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 Phase 6: 61

Run the simulation

Click on Report parameters

Define your options

for the presentation
of the report

Save the file

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Click on Start the simulation

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Phase 6: 62

Run the simulation

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You can hold the simulation to review
the evolution of the different parameters

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Phase 6: 63

Run the simulation

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When simulation is completed, click on Results
to display the simulation results

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 Phase 7: 64

Display the simulation results

Different graphs
are plotted
versus time.
Display the
different graphs

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 Phase 7: 65

Display the simulation results

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

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