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 catalytic 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 catalytic 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 catalytic reactor was obtained

12.The worksheet for the catalytic reactor was obtained

13.Next , a cooler was added to the flowsheet. The input of the cooler was from
the top stream of the catalytic 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 catalytic 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.
Dehydrogenation of n-heptane can yield toluene over a certain catalyst such
as Cr2O3 using Advanced Peng-Robinson as a fluid package and assumed there are
no pressure drop in all equipment which is 1 atm. In this process, the product
Toluene is produced from n-heptane by hydrogenation over a Cr 2O3 catalyst
adsorbed on Al2O3. Catalyst as we know act as agent to increase the rate of reaction
without being consumed and remain at the final product. Increase of temperature of
feed stream which is n-heptane from 65F to 800F with molar flowrate of
100lbmole/hr using a heater. Next the feed stream which the temperature has been
increased to 800F fed to the catalytic reactor. The function of catalytic reactor itself
is because using a catalyst. This is where Cr 2O3 play it part in the process. The
reactor which operates isothermally and converts approximately 15 mol% of nheptane to toluene. The cooler is needed then to cool the effluent back to 65F and
will be transfer to the flash separator. Main function of flash separator is to remove
hydrogen from the reactor effluent up to 96%. At 65F, two products will be
produced which is hydrogen-rich vapor product and a toluene/n-heptane liquid.
Usually the distillation column will recover the liquid product.
There are 4 equipment used in this experiment which are a heater, a catalytic
reactor, a cooler and a flash separator. First the heater act as a heat exchanger
which used to transfer heat between one or more fluids. The fluids may be
separated by a solid wall to prevent mixing or they may be in direct contact. Next is
the catalytic reactor. Although catalytic reactors are often implemented as plug flow
reactors. The rate of a catalytic reaction is proportional to the amount of catalyst
the reagents contact, as well as the concentration of the reactants. With a solid
phase catalyst and fluid phase reagents, this is proportional to the exposed area,
efficiency of diffusion of reagents in and products out, and efficacy of mixing.
Perfect mixing usually cannot be assumed. Next is the cooler or condenser.
A condenser is a device or unit used to condense a substance from its gaseous
state to its liquid state, by cooling it. Finally, is the flash separator which a device
used in several industrial applications to separate a vaporliquid mixture.

The work principle for all the 4 equipment in the this process. The first is the
heat exchanger. Heat exchangers work because heat naturally flows from higher
temperature to lower temperatures. Therefore, if a hot fluid and a cold fluid are
separated by a heat conducting surface heat can be transferred from the hot fluid to
the cold fluid. Secondly, a catalytic reaction pathway often occurs in multiple steps
with intermediates that are chemically bound to the catalyst and as the chemical
binding to the catalyst is also a chemical reaction, it may affect the kinetics.
Catalytic reactions often display the so called falsified kinetics, which the apparent
kinetics different from elementary chemical kinetics due to physical transport
effects. Next is the cooler. The latent heat is given up by the substance, and will
transfer to the condenser coolant. Cooler or condensers are typically heat
exchangers which have various designs and come in many sizes from small to very
large industrial-scale units. Finally, is the flash separator, for separator, the vapor
travels through the gas outlet at a design velocity which minimizes the entrainment
of any liquid droplets in the vapor as it exits the vessel. The feed to a vaporliquid
separator may also be a liquid that is being partially or totally flashed into a vapor
and liquid as it enters the separator.
The physical properties for n-Heptane, Toluene and hydrogen gas.
N-heptane is s a clear colorless liquids with a petroleum-like odor. The
molecular weight is 100.21 g/mol, the boiling point is 98.38C, melting point of
-90.55C and Flash point of 25F. The density is 0.68 g/ml at 20C which less dense
than water and insoluble in water. Vapors heavier than air which is 3.45.
Toluene a clear colorless liquid with a characteristic aromatic odor. The
molecular weight is 92.13 g/mol, the boiling point of 110.7C, melting point of -95C,
flash point of 40F. The density is 0.866 at 20C which is less dense than water and
insoluble in water. Hence floats on water. Vapors heavier than air which is 3.2. May
be toxic by inhalation, ingestion or skin contact. Used in aviation and automotive
fuels, as a solvent, and to make other chemicals.
Hydrogen gas (At standard temperature and pressure), is a nontoxic,
nonmetallic, odorless, tasteless, colorless, and highly combustible diatomic gas with
the molecular formula H2. Hydrogen has one proton and one electron the most
common isotope, protium (1H), has no neutrons. Hydrogen has a melting point of

-259.14 C and a boiling point of -252.87 C. Hydrogen is less dense than air which
is a density of 0.08988 g/L.

The Peng-Robinson (PR) model is ideal and suitable for VLE calculations as
well as calculating liquid densities for hydrocarbon systems. Several enhancements
to the original PR model were made to extend its range of applicability and to
improve its predictions for some non-ideal systems. However, in situations where
highly non-ideal

systems

are

encountered,

the

use

of

Activity Models is

recommended. The PR property package also contains enhanced binary interaction

parameters for all library hydrocarbon-hydrocarbon pairs as well as for most
hydrocarbon-non-hydrocarbon binaries.

Different result obtained by using Peng-Robinson and SRK

The only result that change is the phase fraction of the separator feed
stream and the mole fraction for each component at the outlet of the
separator. There are only small changes using Peng-Robinson and SRK.
1. The phase fraction of the separator feed stream
Componen
t
Vapor
fraction

Peng robinson SRK

0.3918

0.3908

Liquid
fraction

0.6082

0.6092

2. The mole fraction for each component at the outlet of the separator
COMPONENT
n-Heptane
Toluene
Hydrogen

Peng-Robinson
BOTTOM
TOP
0.8488
0.0384
0.1504
0.0058
0.0009
0.9558

SRK
BOTTOM
0.8491
0.1504
0.0005

TOP
0.0358
0.0055
0.9587

Recommendation or suggestion for improvement

There are many recommendation to improve this experiment. First is to

follow the step or procedure of the experiment correctly to ensure there is no
mistake is done. Next suggestion is to change the unit operation while
adding the value of condition for every equipment. This is because the unit
plays the most important in the calculation. Thirdly, be careful while
choosing the equipment because some of the equipment are identical but
have different function. Lastly, the catalyst does not involve in the reaction
of the experiment.

Result obtained from SRK fluid package

1) Material Stream

2) Composition

3) Energy Streams

Summary of the result