Isomerization in a PFR with Aspen HYSYS® V8.

1. Lesson Objectives
 Use chemical reaction kinetics to calculate the reactor length required to reach a desired conversion
in a plug flow reactor

2. Prerequisites
 Aspen HYSYS V8.0
 Basic knowledge of reaction rate laws and plug flow reactors

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

Homogeneous reaction

st
1 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.

4. Problem Statement and Aspen HYSYS Solution

Calculate the reactor length required to achieve 90% reactor conversion. Assume steady state operation, a
single tube reactor with a diameter of 2 inches, and a feed stream of 100% cis-2-butune with a flow rate 1
kgmole/h at 10 bar and 25°C.

Aspen HYSYS Solution:

4.01. Start Aspen HYSYS V8.0. Create a new simulation.

4.02. Create a component list. In the Component Lists folder 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.

1
4.03. Define property package. In the Fluid Packages folder select Add. Select NRTL as the property package.

4.04. Define reaction. In the Reactions folder select Add to create a new reaction set. In Set-1 select Add
Reaction and click Kinetic.

4.05. Double click Rxn-1 to define the kinetic reaction. 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.

2
4.06. Attach reaction to fluid package. Click the Add to PF button and select Basis-1.

4.07. Go to the simulation environment by clicking the Simulation button in the bottom left of the screen.

3
4.08. Add a plug flow reactor to the flowsheet. Press F12 to open the UnitOps window. Select the Reactors
radio button and add a Plug Flow Reactor to the flowsheet.

4.09. Double click the reactor (PFR-100). Create an Inlet stream called Feed and an Outlet stream called
Product.

4
4.10. In the Reactions tab select Set-1 for Reaction Set.

5
4.11. In the Rating tab enter a Length of 1 m and a Diameter of 2 in (5.080e-002 m). This tube length is an
initial guess; an adjust block will be used to determine the length required to reach the desired reactor
conversion.

4.12. In the Parameters form under the Design tab enter a Delta P of 0.

6
4.13. Specify the feed Stream. Go to the Worksheet tab and enter a Temperature of 25°C, a Pressure of 10
bar, and a Molar Flow of 1 kgmole/h.

4.14. In the Composition form enter a Mole Fraction of 1 for cis-2-butene. When complete the reactor
should solve.

4.15. Use an adjust block to determine the length required to achieve 90% conversion. Add an Adjust block to
the flowsheet from the Model Palette.

7
4.16. Double click the adjust block (ADJ-1). Specify the Adjusted Variable to be the Tube Length of PFR-100.
Specify the Target Variable to be the Act. % Cnv. of PFR-100. Enter a Target Value of 90.

8
4.17. In the Parameters tab, change the Step Size to 0.1 m and change the Maximum Iterations to 1000.
Click Start to begin calculations, the block should solve after several iterations..

9
4.18. To view the reactor length, double click the reactor and go to the Rating tab. Here you will see that the
required reactor length is ? meters.

5. Conclusion
Aspen HYSYS can be used to calculate the required reactor length to achieve a desired reaction conversion in a
plug flow reactor. The required reactor length was determined to be ? meters in order to achieve 90% reactor
conversion. This same strategy can be applied for much more complex reactions and multi -tube reactors,
which would be much more difficult to attempt to solve using hand calculations.

10