Lab 3 Full

TABLE OF CONTENT
Procedure 3
Process Flow Diagram 4
Workbook/stream summary 5-10
Question and Answer 11-12
Discussion 13-18
Conclusion 19
Reference 19
1
PROCEDURE
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 the Apply button has been hit.
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
16. Repeat all steps using UNIQUAC and Wilson model.
2
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
3
WORKBOOK
Stream Summary Advance Peng-Robinson
Name S1 S2 S3 S4
Description
Upstream Op E-1.Out R-1.Out E-2.Out
Downstream Op E-1.In R-1.In E-2.In V-1.In
VapFrac 0.00 1.00 1.00 0.39156
T [F] 65.0 800.0 800.0 65.0
P [psia] 14.69595 14.69595 14.696 14.696
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
Total 1.00 100.00 1.00 100.00 1.00 160.00 1.00 160.00
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
Viscosity [cP] 4.1913E-1 1.3394E-2 1.4702E-2 1.4342E-1
Molar Volume [ft3/lbmol] 2.333 914.366 918.056 151.410
Z Factor 0.0062 0.9945 0.9983 0.3952
Surface Tension
Speed of Sound
4
Name S5 S6
Description
Upstream Op V-1.Vap V-1.Liq0
Downstream Op
VapFrac 1.00 0.00
T [F] 65.0 65.0
P [psia] 14.696 14.696
MoleFlow/Composition Fraction lbmol/h Fraction lbmol/h
TOLUENE 0.00529 0.33 0.15068 14.67
HYDROGEN 0.95691 59.95 0.00052 0.05
n-HEPTANE 0.0378 2.37 0.8488 82.63
Total 1.00 62.65 1.00 97.35
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
MW 6.20 98.94
Mass Density [lb/ft3] 0.0162 44.2372
Cp [Btu/lbmol-F] 8.205 48.762
Thermal Conductivity [Btu/h-ft-F] 0.0798 0.0740
Viscosity [cP] 8.7406E-3 4.4046E-1
Molar Volume [ft3/lbmol] 383.210 2.236
Z Factor 1.0001 0.0059
Surface Tension
Speed of Sound
5
Stream Summary Wilson
Name S1 S2 S3 S4
Description
VapFrac 0.00 1.00 1.00 0.39022
T [F] 65.0 800.0 800.0 65.0
P [psia] 14.69595 14.69595 14.696 14.696
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
Total 1.00 100.00 1.00 100.00 1.00 160.00 1.00 160.00
Mass Flow [lb/h] 10020.19 10020.19 10020.19 10020.19
Volume Flow [ft3/s] 0.065 25.552 40.882 6.705
Energy [Btu/h] -3.296E+5 5.557E+6 5.757E+6 -1.947E+5
H [Btu/lbmol] -3295.6 55567.2 35980.3 -1217.1
S [Btu/lbmol-F] 41.009 120.044 84.365 33.406
MW 100.20 100.20 62.63 62.63
Cp [Btu/lbmol-F] 53.254 75.385 47.531 34.062
Z Factor 0.0061 1.0000 1.0000 0.3938
Surface Tension
Speed of Sound
6
Name S5 S6
Description
Downstream Op
VapFrac 1.00 0.00
T [F] 65.0 65.0
P [psia] 14.696 14.696
TOLUENE 0.00557 0.35 0.15018 14.65
HYDROGEN 0.95853 59.85 0.00159 0.15
n-HEPTANE 0.0359 2.24 0.84824 82.76
Total 1.00 62.43 1.00 97.57
Mass Flow [lb/h] 377.30 9642.90
Energy [Btu/h] 2.352E+5 -4.300E+5
H [Btu/lbmol] 3767.7 -4407.0
S [Btu/lbmol-F] 36.943 31.142
MW 6.04 98.84
Cp [Btu/lbmol-F] 8.143 50.648
Viscosity [cP] 8.7544E-3 4.3818E-1
Z Factor 1.0000 0.0058
Surface Tension
Speed of Sound
7
Stream Summary UNIQUAC
Name S1 S2 S3 S4
Description
VapFrac 0.00 1.00 1.00 0.39012
T [F] 65.0 800.0 800.0 65.0
P [psia] 14.69595 14.69595 14.696 14.696
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
Total 1.00 100.00 1.00 100.00 1.00 160.00 1.00 160.00
Mass Flow [lb/h] 10020.19 10020.19 10020.19 10020.19
Volume Flow [ft3/s] 0.065 25.552 40.882 6.704
Energy [Btu/h] -3.296E+5 5.557E+6 5.757E+6 -1.950E+5
H [Btu/lbmol] -3295.6 55567.2 35980.3 -1218.6
S [Btu/lbmol-F] 41.009 120.044 84.365 33.402
MW 100.20 100.20 62.63 62.63
Cp [Btu/lbmol-F] 53.254 75.385 47.531 34.063
Z Factor 0.0061 1.0000 1.0000 0.3937
Surface Tension
Speed of Sound
8
Name S5 S6
Description
Downstream Op
VapFrac 1.00 0.00
T [F] 65.0 65.0
P [psia] 14.696 14.696
TOLUENE 0.0054 0.34 0.15027 14.66
HYDROGEN 0.95875 59.85 0.00159 0.15
n-HEPTANE 0.03585 2.24 0.84815 82.76
Total 1.00 62.42 1.0000 97.58
Mass Flow [lb/h] 375.90 9644.30
Energy [Btu/h] 2.351E+5 -4.301E+5
H [Btu/lbmol] 3766.8 -4407.6
S [Btu/lbmol-F] 36.945 31.136
MW 6.02 98.83
Cp [Btu/lbmol-F] 8.138 50.646
Viscosity [cP] 8.7535E-3 4.3819E-1
Z Factor 1.0000 0.0058
Surface Tension
Speed of Sound
9
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 for all type of thermodynamic model.
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 for all type of thermodynamic model.
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
*Wilson
n-heptane = 0.0359
toluene = 0.00557
hydrogen = 0.95853

n-heptane = 0.84824
toluene = 0.15018
hydrogen = 0.00159
10
UNIQUAC
n-heptane = 0.03585
toluene = 0.00540
hydrogen = 0.95875

n-heptane = 0.84815
toluene = 0.15027
hydrogen = 0.00159
11
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 n-
heptane to produced toluene. To simulate this process, the ICON simulation software is used.
The Thermodynamic models used were Advanced Peng-Robinson, UNIQUAC and Wilson
model. 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 are heater, catalytic reactor, cooler and flash
separator. The heater is used to increased 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 react the n-heptane with the catalyst and produce toluene
and hydrogen. Next, the cooler is used to reduced the temperature such as from 800F at stream
3 to 65F at stream 4. The purpose of reducing the temperature is to allowed 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 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.
12
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 T out
T lm=
ln
( TT )

out
[http://vesma.com/tutorial/hr_principles.htm. Accessed on 18 October 2015]

Catalytic reactor is the reactor that filled with the catalyst pellet. A catalyst is a substances
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 is concentration gradients around and
within the pellet, In order to describe the catalytic reactor, there are several length scales that
13
need to be considered. In catalytic reactors, the consideration that must be taken are the position
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).
Figure 3 : The Heterogeneous Catalytic reaction Process

[https://images.search.yahoo.com. Accessed on 18 October 2015]
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 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.
[Dr Najmiddin Yaakob, Lecturer's notes, Advanced Chemical Reaction Engineering, Catalytic
Reactors and Mass Transfer]
14
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 reached equilibrium
and the vapour and liquid phases are then being separated. This process can be done batchwise or
continuously. For example, as the toluene, hydrogen and n-heptane exit from the catalytic
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.
[Christie John Geankoplis, Transport Process & Separation process Principles, 4th edition]
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 reduced 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
15
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.
[J.M. Smith, H.C. Van Ness, M.M. Abbott, Introduction to Chemical Engineering
Thermodynamics]
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
liquid equilibria. This model also suitable for the system that contained hydrocarbons and related
compounds. Wilson model suitable for binary mixture and UNIQUAC model is used to describe
phase equilibria however this model is not consistent due to two liquid mixture approached.
[Alia Natasha binti Amri, accessed on 18th October 2015]
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.
For Wilson model, the feed enter at 65F with the molar flow rate of 100 Ibmol/h. After it
enter the heater, the temperature rise to 800F with the same molar flow rate. 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. The molar flow rate = 160.0
Ibmol/h. After it exited the cooler, the temperature reduced to 65F with same properties. Lastly,
at the top stream of the separator, the mol fraction of toluene = 0.00557, hydrogen = 0.95853 and
n-heptane = 0.03597. The molar flow rate is 62.43 Ibmol/h. At the bottom stream, the mole
16
fraction of toluene = 0.15018, hydrogen = 0.00159 and n-heptane = 0.8482. The molar flow rate
is 97.57 Ibmol/h. The temperature for both top and bottom stream are same which is 65F. The
pressure along the process from the beginning to the end are same and remained at 14.696 psia.
For UNIQUAC model, the feed enter at 65F with 100 Ibmol/h molar flowrate of n-
heptane. The stream exited the heater with the temperature of 800F after it being rised in the
heater with the same properties. After 15 mol% of n-heptane being reacted in the catalytic
reactor, the stream exited with the mole fraction of toluene = 0.09375, hydrogen = 0.375 and
,unreacted n-heptane = 0.53125. The molar flowrate = 160.00 Ibmol/h. In the cooler, the
temperature was reduced to 65F with the same properties as inlet stream. At the top stream of
the separator, the mole fraction of toluene = 0.0054, hydrogen = 0.95875 and n-heptane =
0.03585. The molar flowrate = 62.42 Ibmol/h. At the botto stream, the mole fraction of toluene =
0.15027, hydrogen = 0.00159 and unreacted n-heptane = 0.8488. The molar flow rate is 97.58
Ibmol/h. The pressure from the beginning to the end of the process does not change and
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.
[Dr Najmiddin Yaakob, Lecturer's notes, Advanced Chemical Reaction Engineering, Catalytic
Reactors and Mass Transfer]
17
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 is large than Wilson and UNIQUAC model. The removal hydrogen for each
thermodynamic model is up to 96%. This experiment was successful by using all thermodynamic
models.
REFERENCES
1. Dr Najmiddin Yaakob, Lecturer's notes, Advanced Chemical Reaction Engineering,
Catalytic Reactors and Mass Transfer.
2. J.M. Smith, H.C. Van Ness, M.M. Abbott, Introduction to Chemical Engineering
Thermodynamics, Chapter 10: Vapour/Liquid Equilibrium page 338-357.
3. Christie John Geankoplis, Transport Process & Separation process Principles, 4th edition,
Chapter 11: Vapor-Liquid Separation Process page 703.
4. Lanny D. Schmidt, The Engineering of Chemical Reactions, Chapter 7: Catalytic
Reactors and Mass Transfer page 270-277.
5. http://vesma.com/tutorial/hr_principles.htm. Accessed on 18 October 2015
6. https://images.search.yahoo.com. Accessed on 18 October 2015
18

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TABLE OF CONTENT

Process Flow Diagram 4

Workbook/stream summary 5-10

Question and Answer 11-12

rename as S5 and S6.

Figure 1: Hydrogenation of n-heptane to toluene

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

Stream Summary Advance Peng-Robinson

3. What is the phase and temperature of the separator feed stream?

Mole fraction for bottom product separator (liquid phase)

Mole fraction for bottom product separator (liquid phase)

Mole fraction for bottom product separator (liquid phase)

[http://vesma.com/tutorial/hr_principles.htm. Accessed on 18 October 2015]

Figure 3 : The Heterogeneous Catalytic reaction Process

F (feed in kmol/h)=L (Liquid in kmol/h) + V (Vapour in kmol/h)

As conclusion, aim of this simulation is achieved. Advanced Peng-Robinson is most suitable

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