SIMULATION

FOR CHEMICAL
ENGINEERING
PART 2: 23 May- 11 July 2022
Welcome!
 Tools Needed for
Class

Laptop/PC
Aspen HYSYS
Siimulation Module
Aspen Hysys in Chemical
Reaction Engineering
WEEK 9 - Estimation of conversion in CSTR,
feasibility of continuous stirred tank reactors in
WEEK 10 - estimation of reactor length required to
series.
reach a desired conversion in PFR, determination of
heat in combustion reactor.
Today's Discussion

1. Estimation of conversion in CSTR,

2. Feasibility of continuous stirred tank reactors in
series
 MODULE 1.1
Use component mass balances to calculate the reaction
conversion achieved with two continuous stirred tank
reactors in series

Use Aspen HYSYS to confirm the analytical solution

 Problem 1
2-Butene is a four carbon alkene that exists as two geometric isomers: cis-2-butene and trans-2-butene.
The irreversible liquid phase isomerization reaction with 1st order reaction kinetics is shown below:

Determine the conversion achieved if two CSTRs are used in series. Each CSTR has a residence time of 20 min. Assume steady state.
Analytic solution
Activity Time
 Let's do it
Step 1: Begin by creating a new case.
 .

STEP 2
Create a Component List.


STEP 3

Add a Fluid Package.

Go to Fluid Packages in
the navigation pane
and select Add.

Select NRTL as the

property package.
STEP 4

Define reaction.

Go to Reactions in the navigation pane

and click Add to add a new reaction set.

In Reaction Set 1, click Add Reaction

and select a HYSYS, Kinetic reaction.
STEP 5

Double click on Rxn-1 to define

kinetic reaction. In the Kinetic
Reaction: Rxn-1 window, Add cis2-
Butene and tr2-Butene to the
component column, and assign Stoich
Coeffs of -1 and 1, respectively.

In the Forward Reaction section, set

A to be .23000 and both E and B to
0.00000.

Make sure that the Base Units and

Rate Units are lbmole/ft3 and
lbmole/ft3-min, respectively.
 STEP 6

Attach reaction to fluid package. Click Add to FP and select Basis-1.

 STEP 7

Move to the simulation environment by clicking the

Simulation button on the bottom left of the screen.
 STEP 8

Press F-12 to open the UnitOps

window.

Select the Reactors radio button

and add a Cont. Stirred Tank
Reactor to the flowsheet.
 STEP 9

Upon clicking Add, the Cont.

Stirred Tank Reactor: CSTR-100
window will appear.

Enter an Inlet stream

called Feed, a Vapour Outlet
stream called VAP-Product, and a
Liquid Outlet stream called LIQ-
Product.
 STEP 10

Go to the Reactions tab and select

Set-1 for Reaction Set.
 STEP 11
Specify the feed stream. Go to the Worksheet tab. For the Feed stream enter a
Temperature of 25°C, a Pressure of 10 bar (1000 kPa), and a Molar Flow of 1
kgmole/h.
 STEP 12

Go to the Composition form and enter a Mole Fraction of 1 for cis2-Butene.

 STEP 13

In the Design | Parameters

form, enter a volume of
0.005 m3 and specify a Liquid
Volume of 100%.

This is just a random volume,

we will soon add an adjust
block to determine the
volume required to achieve
90% reaction conversion.
STEP 14
Add an Adjust block to the flowsheet from the Model Palette.
 STEP 15

Double click the adjust block (ADJ-1). We would

like adjust the reactor volume in order to achieve
a reaction conversion of 90%.

For the Adjusted Variable select the Tank

Volume of CSTR-100.

For the Targeted Variable select Act. % Cvn. of

CSTR-100. Enter a Specified Target Value of 90.
STEP 16

In the Parameters tab, change the Maximum

Iterations to 1000.

Press Start to begin calculations. The block

should solve..
STEP 17
Create a spreadsheet to calculate the residence time. Add a Spreadsheet to the
flowsheet from the Model Palette.
STEP 18

Double click the spreadsheet

(SPRDSHT-1).

In the Spreadsheet tab, enter the

following text in cells A1, A2, and A3.
STEP 19

Right click on cell B1 and select Import

Variable.Select the Tank Volume of
CSTR-100.

Right click on cell B2 and select

Import Variable. Select the Actual
Volume Flow of stream LIQ-Product.
STEP 20

In cell B3 enter the following formula:

= (B1/B2)*60.

This will display the residence time in

minutes.

The residence time is 39.13 minutes,

identical to the analytical solution.
 MODULE 1.2
Use Aspen HYSYS to determine whether a given reaction is
technically feasible using three continuous stirred tank reactors in
series.
 Problem 2
Consider the reversible liquid phase esterification of acetic acid shown below.

It is desired to produce 375 kg/h of ethyl acetate product from a feed stream consisting of 13 mole % acetic acid,
35 mole % ethanol, and 52 mole % water. This feed stream is available at 100,000 kg/day. Three 2,600 L CSTRs
are available to use for this process. Determine if it is possible to achieve the desired production rate of ethyl
acetate by operating these three reactors in series.
Step 1: Begin by creating a new case. Let's do it
 .

STEP 2
Create a Component List.

Add Acetic-Acid, Ethanol,

Ethyl-Acetate, and Water
to the component list.


STEP 3

Add a Fluid Package.

Go to Fluid Packages in
the navigation pane
and select Add.

Select NRTL as the

property package.
STEP 4

Define reaction.

Go to Reactions in the navigation pane

and click Add to add a new reaction set.

In Reaction Set 1, click Add Reaction

and select a HYSYS, Kinetic reaction.
 STEP 5

Double click Rxn-1 to define the kinetic reaction. Enter the following information and close the window
when complete. Be sure to specify the Rxn Phase as AqueousPhase.
 STEP 6

Attach reaction to fluid package. Click Add to FP and select Basis-1.

 STEP 7

Move to the simulation environment by clicking the

Simulation button on the bottom left of the screen.
 STEP 8

Place three CSTR blocks onto the

flowsheet.

Press F12 to open the UnitOps

window.

Select the Reactors radio button

and add three Continuous Stirred
Tank Reactors to the flowsheet.
 STEP 9

Double click on the first reactor

(CSTR-100).

Create an Inlet stream called Feed

and Outlet streams called Vap1
and Liq1.
STEP 10

In the Parameters form under the

Design tab enter a Volume of 2.6
m3 (2600L), and enter a Liquid
Volume % of 100%.
 STEP 11

In the Reactions tab select Set-1 for Reaction Set.

 STEP 12

In the Worksheet tab, for the Feed stream, enter a Temperature of 25°C, a
Pressure of 1 bar, and a Mass Flow of 100,000 kg/day.


STEP 13

In the Composition form

enter Mole Fractions of 0.13
for Acetic Acid, 0.35 for
Ethanol, 0 for Ethyl
Acetate, and 0.52 for water.

When complete, the reactor

should solve. You should note
that the vapor outlet has a
mass flow of zero because
the entire contents of the
reactor are liquid.
STEP 14 Double click the second reactor (CSTR-101).

Select Liq1 as the Inlet stream.
Create Outlet streams called Vap2 and Liq2.
 STEP 15

In the Parameters tab enter a

Volume of 2.6 m3 and a Liquid
Volume % of 100%.
 STEP 16

In the Reactions tab, select Set-1 as the Reaction Set.

The reactor should solve.
 STEP 17

Double click the third reactor

(CSTR-102).
Select Liq2 as the Inlet stream,
and create Outlets called
Vap3 and Liq3.
 STEP 18

In the Parameters form enter a

Volume of 2.6 m3 and a Liquid
Volume % of 100%.
STEP 19

In the Reactions tab select Set-1

as the Reaction Set. The reactor
should solve.
The flowsheet is now complete.
 STEP 20

To check results right click on stream Liq3 and select Show Table. A table will
appear on the flowsheet showing Temperature, Pressure, and Molar Flow. Double
click on the table and select Add Variable.
STEP 21

Select the Master

Comp Mass Flow and
select E-Acetate.
Click OK.

The component mass

flow of ethyl
acetate will be added
to the table.
 Conclusion
The mass flow of ethyl acetate in the final liquid stream is 672.55 kg/h, which is greater than the desired flow
rate specified in the problem statement. This shows that this reactor setup is capable of producing the desired
rate of product.

The CSTRs can be used in series to make the target amount of product. Aspen HYSYS can be used to model
existing equipment in addition to designing new equipment. Modeling existing equipment lets engineers decide
if they can repurpose equipment and improve performance by changing state variables.
THANK
YOU
See you next time!