Objective:

1. To install and converge a conversion reactor

2. To simulate a process involving reaction and separation

Process:
Toluene is produced from n-heptane by hydrogenation over a Cr2O3 catalyst
adsorbed on Al2O3:
C7H8 + 4H2C7H16
n-heptane is heated from 65oF to 800oF in a heater at molar flowrate of 100
lbmole/hr and fed to a catalytic reactor, which operates isothermally and converts
15 mol % of n-heptane to toluene. The effluent is cooled to 65oF and fed to flash
separator to remove hydrogen at least up to 96%. Assume that all of the units
operate at atmospheric pressure.
Hint: 1. Use Advanced Peng-Robinson property package. 2. Assume no pressure
drop in all equipments.
Questions:
1. What is the phase of n-heptane at the inlet and outlet of the heater?
2. What is the mole fraction for each component after conversion of 15% of nheptane?
3. What is the phase and temperature of the separator feed stream?
4. Determine the mole fraction for each component at the outlet of the separator.

PROCEDURE:
1. Aspen Hysys was opened
2. A new file was selected
3. 3 component was added which are n-Heptane, Toulene and Hydrogen

4. Fluid package of Peng- Robinson was selected

5. A reaction was added with the component of n-Heptane, Toulene and

Hydrogen with the stoichiometry of (-1 ,1 and 4) respectively. The base
component (reactant) is the n-Heptane and the Conversion,Co was 15%. The
reaction was added to the fluid package. The reaction is named by SET1

6. A heater was added into the flowsheet with the inlet and outlet labeled (in1)
and (out1) respectively and energy stream of E1. Temperature input of 65F
and output of 800F was added. Molar flowrate of 100 lbmole/hr and pressure
at atmospheric pressure, 1atm.

7. The composition of n-Heptane, Toulene and Hydrogen was added 1, 0 and 0

respectively

8. The change in pressure for the heater was 0 which is isobaric reaction. The
delta P is zero

9. Next, a conversion reactor was added to the flowsheet with the input from
the output of the heater (out1) and output streams of (top2) and (bottom2).

10.At the conversion reactor, the temperature of the reactor is isothermal which
no change in temperature. So the reaction maintain 800F. The reaction set
SET 1 was selected as the chemical reaction.

11. The composition for the conversion reactor was obtained

12.The worksheet for the conversion reactor was obtained

13.Next , a cooler was added to the flowsheet. The input of the cooler was from
the top stream of the conversion reactor and the output and energy stream
was (out3) and (E3) respectively.

14.At the cooler, the output stream temperature was cooled to 65F and the
pressure of 1atm was added.

15.Next, a flash separator was added to the flowsheet with the input from output
cooler stream (out3). The output stream of the separator is (top4) and
(bottom4)

16.The pressure for the separator was added 1atm. Then the worksheet for the
separator was complete

17.The composition for the flash separator was obtained

PROCESS FLOW DIAGRAM (PFD)

WORKBOOK FOR PENG-ROBINSON

I.

Material streams

II.

Composition

III.

Energy streams

QUESTION:
1. What is the phase of n-heptane at the inlet and outlet of the heater?

2. What is the mole fraction for each component after conversion of 15% of nheptane?
3. What is the phase and temperature of the separator feed stream?
4. Determine the mole fraction for each component at the outlet of the separator.

ANSWER:
1. Inlet of the heater is in liquid phase and outlet of heater is in vapour phase
2. Mole fraction after 15% conversion of n-heptane

COMPONENT
n-Heptane
Toluene
Hydrogen

BOTTOM
0.5303
0.0936
0.3761

TOP
0.5313
0.0938
0.3750

BOTTOM
0.8488
0.1504
0.0009

TOP
0.0384
0.0058
0.9558

3. Liquid-vapor phase
Liquid = 0.6082
Vapor = 0.3918
Temperature = 18.33C

4.
COMPONENT
n-Heptane
Toluene
Hydrogen

DISCUSSION
The objective of this experiment is to install and converge a conversion reactor.
Next objective is to simulate a process involving reaction and separation. The

process involved is the production of toluene and hydrogen. This process required a
heater, a conversion reactor, a cooler and a flash separator. The flash separator is
used for separate the hydrogen from toluene in product nearly to 96% hydrogen
removes.
In this process, the product Toluene is produced from n-heptane by hydrogenation
over a Cr2O3 catalyst adsorbed on Al2O3.
C7H8 + 4H2C7H16
n-heptane is heated from 65oF to 800oF in a heater at molar flowrate of 100
lbmole/hr and fed to a catalytic reactor, which operates isothermally and converts
15 mol % of n-heptane to toluene. The effluent is cooled to 65oF and fed to flash
separator to remove hydrogen at least up to 96%. Assume that all of the units
operate at atmospheric pressure.
Hint: 1. Use Advanced Peng-Robinson property package. 2. Assume no pressure
drop in all equipments.