CHEN 4520 Process Synthesis Fall 2006

Simple HYSYSTM Simulation for the Production of Toluene

Toluene is produced from n-heptane by dehydrogenation over a Cr2O3 catalyst absorbed

on Al2O3:

n-heptane is heated from 65 to 800oF in a superheater and then fed to a catalytic reactor,
which operates isothermally and converts 15mol% of n-heptane to toluene. Its effluent is
cooled to 65oF and fed to a separator. Assuming that all of the units operate at
atmospheric pressure, use HYSYS to determine the species flow rates in every stream.
The flash vessel removes hydrogen from the reactor effluent. A distillation column would
normally be installed to recover toluene from the liquid product.

Method of Solution

1. Start, Programs, AspenTech, Aspen Engineering Suite, Aspen HYSYS 2004.2,

Aspen HYSYS 2004.2 (enter)
2. File, New, Case
3. We must add a fluid property package so the simulator knows the physical
properties of the components. Go to the “Fluid Pkg” Tab. We will use the Peng
Robinson (PR) Property Package (Add, Peng Robinson, All Types, Equation of
State, HYSYS Option, Smooth Liquid Density, modify H2 Tc and Pc, Click View for
Components List - 1 Selection).
4. Under the Component List Selection click View. Go to the box Match and click
“formula” radio button. We need to enter the components for the mixture. Enter
the 3 components. Type “n-heptane”, select “add pure”. Type “toulene”, select
“add pure” for toluene. Type “H2”, select “add pure” for hydrogen. You will see
each of the components added to the “Selected Component List”. Close by clicking
the (x) in the upper right hand corner of the tab. Go to Home View by clicking on
the flask icon in the upper left side.
5. Click Reactions Tab (“Reactions”).

1
CHEN 4520 Process Synthesis Fall 2006

6. In the “Rxn Components” Group on the left, be sure that all components are shown.
7. The “Reaction Sets” group will show one reaction set as default (Global Rxn Set).
Double click to select this reaction set. In the “Name” box, erase the existing name
(Global Rxn Set) and change it to “Simple Toluene”. Close this window.
8. Highlight the reaction set (Simple Toluene) and click the “Add Rxn” Button. A
pop-up window with 5 reaction categories will appear. Choose “Conversion” and
press the “Add Reaction” button.
9. On the following pop-up window, enter the reactants and products. To do this,
click on the component cell and from the drop down menu at the top select your
component and enter the stoichiometric coefficients. The signs for the
stoichiometric coefficients are negative for reactants and positive for products. In
this case, n-heptane should be -1, toluene should be 1, and hydrogen is 4.
10. Click the “Basis” tab. Select n-heptane as the Base Component with a conversion
of 15% (Co) and an overall reaction phase. The reaction should now be green
indicating that it is ready. Click close (X).
11. Once the reactions have been associated with a reactions set, the reaction set
needs to be associated with a Fluid Package. To associate a reaction set with a
Fluid Package, click the “Add to FP” button on the right. Click on the “Basis-1
NC: 3 PP:Peng Robinson”. Click the “Add Set to Fluid Package”.
12. Click “Enter to Simulation Environment”.
13. Click on the “Heater” in the palette box, move to the flow sheet and click again to
place the “Heater” on the flow sheet. Double click the heater and name it
“Superheater”. Enter the inlet as “Feed”, the outlet is “R-Feed”, and the duty is
“Sup-Duty”. Under the paprameters enter a zero pressure drop. Click “Close” (X).
14. Double click the Feed stream and enter a temperature of 65oF, pressure of 1 atm
and a molar flow rate of 100 lbmole/hr. Click edit under compositions and enter 1
for the mole fraction of n-heptane and 0 for toluene and hydrogen.
15. Click on the “Conversion Reactor” in the palette box under general reactors,
move to the flow sheet and click again to place the “Conversion Reactor” on the
flow sheet. Double click the reactor and name it “Catalytic Reactor”. Enter the
inlet as “R-Feed”, the vapor outlet is “R-Prod”, the liquid outlet is “None”, and the
duty is “R-Duty”. Under the reactions tab add the reaction set using the drop down
menu and select “Simple Toluene”. The reactor should solve and turn green for
ready. Click “Close” (X).
16. Add a cooler to reduce the effluent temperature of the reactor products to 65oF
with the pressure drop of zero. Name the cooler “Cooler”, the duty stream “C-
Duty”, and the outlet stream “S-Feed”.
17. Insert a separator and name it “Flash Vessel”. Also, name the vapor outlet
“Vapor” and the liquid outlet “Liquid”.
18. At this point the problem should be completely solved and your workbook should
look like the one shown below. Save and print with the Materials, Composition, and
Energy Workbooks.

2
CHEN 4520 Process Synthesis Fall 2006

Since the heating and cooling duties required by the superheater and the cooler are
comparable, we can add a feed/product heat exchanger to reduce the utility load and
thus process costs.

19. Change the name of the superheater feed stream to “Pre-Heat”.

20. Change the name of the Catalytic Reactor effluent stream to “R-Prod1” and
specify a temperature of 800oF.
21. Change the name of the cooler feed stream to “R-Prod2”. Delete R-Prod.
22. Install the pre-heater using a heat exchanger and name it “Pre-Heater” with tube
side inlet and outlet streams Feed and Pre-Heat, R-Prod1 and R-Prod2 as the shell
side inlet and outlet and no pressure drop.
23. Click on Parameters under the Design tab and change the heat exchanger model to
Exchanger Design (Weighted). Now change the number of intervals for both
streams from 5 to 30. On the Worksheet tab change the Pre-Heat temperature to
600oF.
24. This problem should now be solved with a Superheater duty of 1.43x106 Btu/hr.
(Note: If it is not solved, you may need to re-enter the Feed temperature of 65oF.)
Save and print with the Materials, Composition, and Energy Workbooks. Your
workbook should now look like the one shown below.

3
CHEN 4520 Process Synthesis Fall 2006

Now we want to investigate the effect of Pre-Heat temperature on the Superheater duty,
which is accomplished by using the HYSYS Databook.

25. Click Tools, Databook, and under the Variable tab click Insert. Select Pre-Heat
with temperature and add; Sup-Duty with Heat Flow and add; and Pre-Heater with
UA, add, and close.
26. On the Data Recorder Tab click Add in the Available Scenarios box and Scenario
1 should appear. Check all of the radio boxes to include Pre-Heat, Sup-Duty, and
Pre-Heater.
27. Under the Case Studies box again click add for Case Study 1 to appear. Check the
dependent (dep) radio boxes for Sup-Duty and Pre-Heater and the independent (ind)
radio box for the Pre-Heat temperature. Click View under the Available Case
Studies box, enter a temperature range of 0 to 600oF with a step size of 20oF, and
click Start. Close so that you’re back to the Databook and click Results with the
graph radio button selected.
28. Right click and print this plot. In 3 or 4 sentences, evaluate the results of the
Databook investigation.