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RX-003H

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Isomerization in a CSTR with Aspen HYSYS® V8.0

1. Lesson Objectives

Use component mass balances to calculate the time required to reach a desired conversion in a continuous stirred tank reactor.

Use Aspen HYSYS to confirm the analytical solution

2. Prerequisites

Aspen HYSYS V8.0

Basic knowledge of reaction rate laws and mass balances

3. Background

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 1 st order reaction kinetics is shown below. It is desired to determine the residence time required to reach 90% reaction conversion in a continuous stirred tank reactor. Assume steady state.

Homogeneous reaction

tank reactor. Assume steady state. Homogeneous reaction 1 s t order reaction kinetics The examples presented

1 st order reaction kinetics

The examples presented are solely intended to illustrate specific concepts and principles. They may not reflect an industrial application or real situation.

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4. Solution

Analytic Solution:

RX-003H 4. Solution Analytic Solution: Component A Mole Balance Aspen HYSYS Solution: Conversion ( Χ )

Component A Mole Balance

Aspen HYSYS Solution:

Conversion (Χ)

Residence Time (τ)

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4.01. Start Aspen HYSYS V8.0. Select New to create a new simulation.

4.02. Begin by creating a Component List. In the properties navigation pane, go to Component Lists and select Add. Change the Search by criteria to Formula and search for C4H8. Select cis2- Butene and tr2- Butene and add them to the component list.

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RX-003H Revised: Nov 6, 2012 4.03. Add a Fluid Package. Go to Fluid Packages in the

4.03. Add a Fluid Package. Go to Fluid Packages in the navigation pane and select Add. Select NRTL as the property package.

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

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4.04. 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.

Add Reaction and select a HYSYS , Kinetic reaction. 4.05. Double click on Rxn-1 to define

4.05. 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 .

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RX-003H Revised: Nov 6, 2012 4.06. Attach the reaction to a fluid package. In the Set-

4.06. Attach the reaction to a fluid package. In the Set- 1 (Reaction Set) form, click Add to FP and select Basis-

1.

Set) form, click Add to FP and select Basis- 1 . 4.07. Move to the simulation

4.07. Move to the simulation environment by clicking the Simulation button on the bottom left of the screen.

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RX-003H Revised: Nov 6, 2012 4.08. Press F - 12 to open the UnitOps window. Select

Revised: Nov 6, 2012

4.08. Press F - 12 to open the UnitOps window. Select the Reactors radio button and add a Cont. Stirred Tank Reactor to the flowsheet.

and add a Cont. Stirred Tank Reactor to the flowsheet. 4.09. Upon clicking Add , the

4.09. 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.

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RX-003H Revised: Nov 6, 2012 4.10. Go to the Reactions tab and select Set-1 for Reaction

4.10. Go to the Reactions tab and select Set-1 for Reaction Set.

RX-003H Revised: Nov 6, 2012 4.10. Go to the Reactions tab and select Set-1 for Reaction

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4.11. Specify the feed s tream. 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.

of 10 bar (1000 kPa), and a Molar Flow of 1 kgmole/h . 4.12. Go to

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

a Molar Flow of 1 kgmole/h . 4.12. Go to the Composition form and enter a

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4.13. In the Design | Parameters form, enter a volume of 0.005 m 3 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.

the volume required to achieve 90% reaction conversion. 4.14. Add an Adjust block to the flowsheet

4.14. Add an Adjust block to the flowsheet from the Model Palette.

required to achieve 90% reaction conversion. 4.14. Add an Adjust block to the flowsheet from the

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4.15. 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.

of CSTR-100 . Enter a Specified Target Value of 90 . 4.16. In the Parameters tab,

4.16. In the Parameters tab, change the Maximum Iterations to 1000. Press Start to begin calculations. The block should solve.

tab, change the Maximum Iterations to 1000 . Press Start to begin calculations. The block should

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4.17. Create a spreadsheet to calculate the residence time. Add a Spreadsheet to the flowsheet from the Model Palette.

a Spreadsheet to the flowsheet from the Model Palette . 4.18. Double click the spreadsheet (

4.18. Double click the spreadsheet ( SPRDSHT- 1). In the Spreadsheet tab, enter the following text in cells A1, A2, and A3.

the spreadsheet ( SPRDSHT- 1 ). In the Spreadsheet tab, enter the following text in cells

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4.19. 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 . S elect the Actual Volume Flow of stream LIQ- Product.

. S elect the Actual Volume Flow of stream LIQ- Product . 4.20. In cell B3

4.20. In cell B3 enter the following formula: = (B1/B2)*60. This will display the residence time in minutes.

. This will display the residence time in minutes. 4.21. The residence time is 39.13 minutes

4.21. The residence time is 39.13 minutes, identical to the analytical solution.

5. Conclusion

Both the analytical solution and design spec in Aspen HYSYS produced the same required residence time of

39.13 min. to achieve 90% reaction conversion in a CSTR. The residence time for a CSTR is longer than for a

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batch reactor or PFR because of the back-mixing: product is mixed in with the feed, slowing the reaction. Using reactor models in Aspen HYSYS will allow you to model complex reaction systems including parallel and series reactions which lead to coupled systems of ODEs which would be difficult to calculate by hand.

6. Copyright

Copyright © 2012 by Aspen Technology, Inc. (“AspenTech”). All rights reserved. This work may not be reproduced or distributed in any form or by any means without the prior written consent of AspenTech. ASPENTECH MAKES NO WARRANTY OR REPRESENTATION, EITHER EXPRESSED OR IMPLIED, WITH RESPECT TO THIS WORK and assumes no liability for any errors or omissions. In no event will AspenTech be liable to you for damages, including any loss of profits, lost savings, or other incidental or cons equential damages arising out of the use of the information contained in, or the digital files supplied with or for use with, this work. This work and its contents are provided for educational purposes only.

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