UNIVERSITI TEKNOLOGI MARA

FAKULTI KEJURUTERAAN KIMIA

PROCESS SIMULATION LABORATORY
(CPE613)

NAME
STUDENT I.D
EXPERIMENT
DATE PERFORMED
SEMESTER
PROGRAM
SUBMIT TO

No.
1
2
3
4

: MOHAMAD FIRDAUS BIN MOHAMAD

: 2013483086
: LAB 3
:
:5
:EH2415
:DR. RAHIDA WATI

Title
Procedure
Process Flow Diagram (PFD)
Workbook/Stream Summary
Question & Discussion
TOTAL MARKS

Allocated Marks (%)

10
20
30
40
100

Marks

Remarks:

Checked by:

Rechecked by:

--------------------------(DR RAHIDA WATI)

Date:

-----------------(

)
Date:

TABLE OF CONTENT
1

Procedure

Process Flow Diagram

Workbook/stream summary

5-6

Question and Answer

Discussion

8-12

Conclusion

13

PROCEDURE
2

1. A new icon case has been started by selecting the New Project Button.
2. A property package window appeared. In the window, All the Property Package from the
Chemical System Categories has been selected.
3. Then, from the Thermodynamic Model drop-down list, Advanced Peng-Robinson has been
selected and apply.
4. After that, Component window have been opened. All the chemicals have been used in this
case is being entered into the compound list. The chemicals that have been used are
hydrogen, n-heptane and toluene.
5. In the Vision PFD flow sheet, all the equipment involved in production of toluene has been
put in the right order.
6. The material feed stream known as stream 1 is composed with n-heptane of flow rate 100
lb mol/hr at 650F and 101.325kPa.
7. Stream 1 then is connected to the heater E-1 to increase temperature from 65 0F to 800 0F.
8. Outlet stream is created after the reaction occurred in E-1.The outlet stream is renamed as
S2.
9. The outlet product from S2 undergoes further reaction in the component catalytic reactor,
to convert the reaction. The equipment named as R-1.
10. In catalytic reactor R-1,it is desired to convert 15 mol% of n-heptane to toluene.
11. Outlet stream is created after the reaction was occurred in R-1.The outlet stream is
renamed as S3.
12. The outlet stream of S3 is connected to cooler C-1 to cool the mixture to 650F.
13. The outlet stream of S4 is connected to flash separator V-1 to separate the mixture.
14. Outlet stream is created after the reaction occurred in V-1.The outlet
stream is rename as

S5 and S6.

15. The simulation is run by clicking the run button and the result are obtained which will be
discussed in the discussion section and to answer the question given

PROCESS FLOW DIAGRAM

Figure 1: Hydrogenation of n-heptane to toluene

where;
S1 = Stream 1

E-1 = Heater

S2 = Stream 2

R-1 = Reactor column

S3 = Stream 3

E-2 = Cooler

S4 = Stream 4

V-1 = Separator

S5 = Stream 5
S6 = Stream 6

WORKBOOK
Stream Summary Advance Peng-Robinson

Name

S1

S2

S3

S4

E-1.Out

R-1.Out

E-2.Out

R-1.In

E-2.In

V-1.In

Description
Upstream Op
Downstream Op

E-1.In

VapFrac

0.00

1.00

1.00

0.39156

T [F]

65.0

800.0

800.0

65.0

14.69595

14.69595

14.696

14.696

P [psia]
MoleFlow/Composition

Fraction

lbmol/h

Fraction

lbmol/h

Fraction

lbmol/h

Fraction

lbmol/h

TOLUENE

0.0000

0.00

0.0000

0.00

0.09375

15.00

0.09375

15.00

HYDROGEN

0.0000

0.00

0.0000

0.00

0.3750

60.00

0.3750

60.00

n-HEPTANE

1.0000

100.00

1.0000

100.00

0.53125

85.00

0.53125

85.00

1.00

100.00

1.00

100.00

1.00

160.00

1.00

160.00

Total
Mass Flow [lb/h]

10020.19

10020.19

10020.19

10020.19

Volume Flow [ft3/s]

0.065

25.399

40.802

6.729

Std Liq Volume Flow [ft3/s]

0.065

0.065

0.079

0.079

Std Gas Volume Flow [MMSCFD]

9.1076E-1

9.1076E-1

1.4572E+0

1.4572E+0

Energy [Btu/h]

-3.337E+5

5.551E+6

5.754E+6

-1.886E+5

H [Btu/lbmol]

-3336.6

55511.4

35959.4

-1178.6

S [Btu/lbmol-F]

47.166

120.011

84.352

37.297

MW

100.20

100.20

62.63

62.63

Mass Density [lb/ft3]

42.9426

0.1096

0.0682

0.4136

Cp [Btu/lbmol-F]

51.298

75.471

47.565

32.882

Thermal Conductivity [Btu/h-ft-F]

0.0734

0.0355

0.0537

0.0742

4.1913E-1

1.3394E-2

1.4702E-2

1.4342E-1

2.333

914.366

918.056

151.410

0.0062

0.9945

0.9983

0.3952

Viscosity [cP]
Molar Volume [ft3/lbmol]
Z Factor
Surface Tension
Speed of Sound

Name

S5

S6

V-1.Vap

V-1.Liq0

Description
Upstream Op
Downstream Op
VapFrac
T [F]
P [psia]
MoleFlow/Composition

1.00

0.00

65.0

65.0

14.696

14.696

Fraction

lbmol/h

Fraction

lbmol/h

TOLUENE

0.00529

0.33

0.15068

HYDROGEN

0.95691

59.95

0.00052

0.05

n-HEPTANE

0.0378

2.37

0.8488

82.63

1.00

62.65

1.00

97.35

Total
Mass Flow [lb/h]

388.70

9631.49

Volume Flow [ft3/s]

6.669

0.060

Std Liq Volume Flow [ft3/s]

0.018

0.060

Std Gas Volume Flow [MMSCFD]

5.7059E-1

8.8663E-1

Energy [Btu/h]

2.370E+5

-4.256E+5

H [Btu/lbmol]

3783.0

-4371.6

S [Btu/lbmol-F]

37.027

37.471

6.20

98.94

0.0162

44.2372

MW
Mass Density [lb/ft3]
Cp [Btu/lbmol-F]
Thermal Conductivity [Btu/h-ft-F]
Viscosity [cP]
Molar Volume [ft3/lbmol]
Z Factor

8.205

48.762

0.0798

0.0740

8.7406E-3

4.4046E-1

383.210

2.236

1.0001

0.0059

14.67

Surface Tension
Speed of Sound

QUESTION AND ANSWER

1. What is the phase of n-heptane at the inlet and outlet of the heater?
-Phase of n-heptane at the inlet is in liquid phase, and of n-heptane at the outlet is at gas
phase.
2. What is the mole fraction for each component after conversion of 15% of n-heptane?
-The mole fraction for n-heptane is 0.53125, toluene is 0.09375 and hydrogen is 0.3750
after conversion of 15% of n-heptane.
3. What is the phase and temperature of the separator feed stream?
-The phase of the separator feed stream is mixture of liquid and gas stream and its
temperature at 65F
4. Determine the mole fraction for each component at the outlet of the separator?
*Advanced Peng-Robinson
Mole fraction for top product separator (gas phase)
n-heptane
= 0.0378
toluene
= 0.00529
hydrogen = 0.95691
Mole fraction for bottom product separator (liquid phase)
n-heptane
= 0.8488
toluene
= 0.15068
hydrogen = 0.00052

DISCUSSION
This experiment was conducted to install and converge a conversion factor and also to
stimulate a process involved reaction and separation. The experiment is the hydrogenation of nheptane to produced toluene. To simulate this process, the ICON simulation software is used.
The Thermodynamic model used was Advanced Peng-Robinson, The function of these model is
to describe the state of matter under the given set of physical condition.
Based on the process flow diagram in Figure 1, n-heptane in the feed stream will enter
the heater at 100 Ibmol/h at 65F. In the heater, the temperature of the feed increase and the
outlet temperature is 800F. Then, the stream enter the catalytic reactor that operates isothermally
and converts 15 mol% of n-heptane to toluene. Then, the stream enters the cooler and the
temperature drops to 65F. Lastly, the stream entered the flash separator and separate the product
by removing the vapour at the top stream and the liquid at the bottom stream of the flash
separator.
The equipment used for this process was heater, catalytic reactor, cooler and flash
separator. The heater is used to increase the temperature of the stream to the desired temperature
which is from 65F to 800F. This is because to increase the rate of reaction of n-heptane. The
catalytic reactor is used to reacts the n-heptane with the catalyst and produce toluene and
hydrogen. Next, the cooler is used to reduce the temperature such as from 800F at stream 3 to
65F at stream 4. The purpose of reducing the temperature is to allow the mixture to be separated
easily. Lastly, the flash separator is used to separate the mixture of toluene, hydrogen gas and
unreacted n-heptane. The vapour phase component will exited at the top stream while the liquid
phase component will exited at the bottom stream.
In the heater and cooler, the principal used is same like heat exchanger. The heat from the
hot stream will be transferred to the cold stream due to temperature difference. The temperature
of the feed stream is cold and when it entered the heater, the heat from the hot stream on the
heater are transferred to the feed stream and increase the temperature to 800F. Just like cooler,
the inlet temperature of the cooler is hot and when it enters the cooler, the heat in the inlet stream
is being transferred to the cold stream in the cooler.

Figure 2 : The Principal of Heat Exchanger

The rate of heat transfer is depends on the heat transfer coefficient, U and the temperature
difference between hot and cold stream. The total heat transfer is depends on the heat transfer
surface area, A, heat transfer coefficient, U and log mean temperature difference, T lm. These
relationships are shown in the equation of heat transfer;
Q=UA Tlm
where Q = total heat transfer
U = heat transfer coefficient
A = surface area
Tlm = log mean temperature difference
The log mean temperature difference can be calculated by

T lm=

T T out
ln

( TT )

out

Catalytic reactor is the reactor that filled with the catalyst pellet. A catalyst is a substance
that affects the rate of a reaction but does not enter into the stoichiometry of the reaction. The
fluids flow in the void space around the pellet and reacts on and in the pellets. When the catalytic
reaction occurs on the surface of the catalyst pellets, there are concentration gradients around and
within the pellet, In order to describe the catalytic reactor, there are several length scales that
need to be considered. In catalytic reactors, the consideration that must be taken are the position
9

of z in the bed, the flow around the catalyst pellets, diffusion within pores of pellets and
adsorption and reaction on reaction sites. The main process that involved in the catalytic reactors
is adsorption. Adsorption is a physical or chemical phenomenon by which the molecules present
in a liquid or a gas attached to the surface of the solid. Adsorption consists of physical adsorption
(Physisorption) and chemical adsorption (Chemisorption).

For heterogeneous catalytic reaction process, the reactant molecules travelled within gas
phase and crossed gas-liquid phase boundary. Then, it travels within the liquid phase, crossed the
liquid-solid phase boundary and reached the outer surface of solid. Next, it diffused within the
pores of the catalyst pellets and arrived at reaction site. The reactant molecules are being
adsorbed on the site and activated. The catalyst reacted with other reactant molecules, either
being adsorbed on the same sites, neighbour sites or approaching from surface above. The
product molecules would followed the same track in reverse direction to return to gas phase .The
catalytic reactor used in this simulation experiment is operates isothermally where the inlet
temperature and the outlet temperature are the same with the conversion of 15 mol% of toluene.
Flash separator is the simplest separator that involved a single stage process where there
liquid mixture is partially vaporized. The vapour and liquid is allowed to reach equilibrium and
the vapour and liquid phases are then being separated. This process can be done batch-wise or
continuously. For example, as the toluene, hydrogen and n-heptane exit from the catalytic
10

reactor, the stream enter the cooler and become partially vaporized. The mixture then reached
equilibrium and separated. The total material balance is as follows;
F (feed in kmol/h)=L (Liquid in kmol/h) + V (Vapour in kmol/h)
And the component balance is;
FxF = LxL + Vy
where xF = mole fraction of feed, xL = mole fraction of liquid phase and y = mole fraction of
vapour phase. These equation can be solved by given certain values or by plotting the equation of
component balance on the x-y equilibrium diagram.
In the flash separator, the theory used to operate this separator is Vapour/Liquid
Equilibrium (VLE) theory. VLE is the state of coexistence of liquid and vapour phases. There are
two simple model that lies under VLE theory which are Raoult's Law and Henry's Law. In
Raoult's Law, there are two major assumptions required to reduce the VLE calculations which
are the vapour phase is an ideal gas and the liquid phase is an ideal solution. The first assumption
implies that Raoult's Law only can be apply for low and moderate pressures while the second
assumption implies that it can have approximate validity only when the species that comprise the
system are chemically similar. The quantitative expression to Raoult's Law is
yiP = xiPsat
where xi = mole fraction of liquid phase, yi = mole fraction of vapour phase and Psat = vapour
pressure of pure species i at the temperature of the system. However, Raoult's Law only be
applied only to the species of known vapour pressure and required the species to be "subcritical".
Henry's Law states that the partial pressure of the species in the vapour phase is directly
proportional to its liquid phase mole fraction. the quantitative expression to Henry's Law is
yiP = xii
where i is Henry's constant. In this simulation experiment, the law that can be applied is
Raoult's Law because n-heptane and toluene are the mixtures of adjacent members of a
homologous series.
The Thermodynamic models used have their own suitability for certain process. For
example, Advanced Peng-Robinson model is applicable to all calculations of all liquid properties
in natural gas process and widely used in classical Van der Waals mixing rules to predict vapour

11

liquid equilibrium. This model also suitable for the system that contains hydrocarbons and
related compounds.
For Advanced Peng-Robinson model, the feed enter the heater at temperature of 65F
with the 100 Ibmol/h of molar flowrate of n-heptane. In the heater, the heat being transferred to
the stream and increased the temperature to 800F. In the catalytic reactor, 15 mol% of n-heptane
being converted to toluene and hydrogen. The mole fraction of toluene = 0.09375, hydrogen =
0.3750 and n-heptane = 0.53125 and the total mole flowrate exit from the catalytic reactor is 160
Ibmol/h. Then, after it exited from the cooler, the temperature reduced to 65F. The properties in
this stream is the same as the stream before. After being separated, the temperature for both top
and bottom stream are still the same. At the top stream, the mole fraction of toluene = 0.00529 ,
hydrogen =

0.95695 and n-heptane = 0.0378. The molar flow rate is 388.70 Ibmol/h.

Meanwhile, at the bottom stream, the mol fraction of toluene = 0.15068, hydrogen = 0.0052 and
n-heptane = 0.8488. The molar flow rate is 97.57 Ibmol/h. The pressure from the beginning to
end does not change and it remained at 14.696 psia.
There are few recommendations that can be considered to increase the efficiency of the
process. It is important to consider the length scales to describe the catalytic reactor. If the
reactor is 1 meter diameter and length, the pellet is typically 1 cm diameter, the pores within the
pellet are 0.1 mm or smaller in diameter, the reactant molecules must be 3 or 10 -10 m in
diameter and the catalyst particles might be 100 or 10 -6 m in diameter. The purpose is to
developed a picture and model of overall reactor performance. Then, make sure that the catalyst
used is the good quality catalyst for the reaction. The criteria are the catalyst must be used in
small quantity and specific for the reaction. The physical properties may change during a
reaction but it does not take part in the reaction. Lastly, no catalyst can change an equilibrium
state of a reaction.

12

CONCLUSION
As conclusion, aim of this simulation is achieved. Advanced Peng-Robinson is most suitable
thermodynamic model because of the mole fraction of toluene has been converted which is
0.15068. The removal hydrogen for each thermodynamic model is up to 96%.
.

13