CEB 2053 – Process Modelling and Simulation

January 2020 Semester

Laboratory Report 4
24/2/2020
Chemical Engineering Department
CSTR and Absorber

BY 2-J:
ID NAME
16004798 Fakrul Shahril Ezanie Zulkefli
16001859 Nur Liyana Raihan Jasnizan
17005399 Abigail Bungan Anyi
18002967 Zhuo Xuan Kang

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 TABLE OF CONTENTS

No
Content Page
.
1. Executive summary 3

2. Introduction 4

3. Methodology 5 - 17

4. Results 17 – 20

5 Discussion 20 – 22

6. Modelling Equation 23 – 26

7. Conclusion 27

8. Reference 28

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EXECUTIVE SUMMARY
In this report, the operation of continuous stirred tank reactor (CSTR) and absorber
are simulated using iCON, a chemical process simulator. The process is simulated according
to specific process model that consist of a set of equations and relations involving properties
of the system under the influence of a process. This report consists of simulation result of
two: scenario: exercise 1 and exercise 2.

In exercise 1, benzene, nitric and sulfuric acids are mixed in CSTR to process
nitrobenzene. Some of the parameter given are composition of inlet stream, temperature,
volumetric flow rate, outlet molar ration, activation flow rate, and frequency factor. By using
the given condition and some assumption made, the volume of CSTR required to achieve
conversion of 70% is determined. This part of exercise requires the knowledge from the
subject Reaction Engineering (CEB 2043).

Exercise 2 is closely related to the subject Separation Process (CEB 2063) where air-
ammonia mixture is sent through an absorber to absorb ammonia. The value of molar
composition, and molar concentration are given as known parameters. By simulation on
iCON with certain assumption made, an absorber is designed to obtain approximate 99%
purity of air.

Through simulating the process in iCON with the help of process model with specific
parameters, variable, and assumption, the real-world process of CSTR and absorber is to be
imitated. The effects of the processes can be predicted based on its model, initiating events,
and specifications. Therefore, the process optimization and control can be done through the
simulation.

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INTRODUCTION
A continuous stirred tank reactor (CSTR) is a batch reactor added with an impeller or
other mixing device to provide a more efficient mixing (Banu & Uma, 2006). For chemical
engineering, CSTR is normally referred to an idealized agitated tank reactor where the
mixtures are in perfect mixing condition to model operation variables required to attain a
specified output. Batch reactor and CSTR are both in well mixing condition, and their
difference is CSTR is an open system while batch reactor is a closed system.

The volume of CSTR needed for different condition is always determined by simulation
software first to know which size of CSTR and its combination is most efficient and cost-saving to
meet one’s need.

Based on Complete Ammonia Production Plants, ammonia is a compound of nitrogen and

hydrogen with the formula NH3 is corrosive, colourless gas and has a pungent smell. Therefore,
ammonia have to be removed from ammonia-gas before relased to the air to avoid large amount of it
to be leaked to atmosphere; one of the ways to remove it is by using absorber. Absorber is a
separation unit that transfer certain species in gas phase to liquid by putting absorbate and absorbent
in contact. Below shows a schematic diagram single component counter current absorber (Mustafa,
2013).

To ensure the the purity of air released reach desired level and its safety, the absorber
designed have to be tested in simulation software before built or used.

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METHODOLOGY
Exercise 1:

1. ICON software was opened. New file was created and a new window of ‘Component List
view component list’ appeared.
2. Component column was clicked. Nitrobenzene, benzene, nitric acid, sulfuric acid and
water were selected and applied.

3. Property package column was clicked and ‘UNIQUAC’ fluid package was selected. Once
components and fluid package were selected, apply and OK button was clicked.

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4. To start the simulation, two streams and a mixer were dragged and dropped from object
palette. The streams were named as NITRIC_ACID and SULFURIC_ACID for feed
streams before entering the mixer.

5. The following parameters were inserted in stream NITIRC_ACID:

Temperature: 25.0 ℃
Pressure: 1 atm
Volume flowrate: 2.4 m 3 /h
Mole composition: Nitric Acid = 0.80
Water = 0.20

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6. The following parameters were inserted in stream SULFURIC_AICD:
Temperature: 25.0 ℃
Pressure: 1 atm
Mole composition: Sulfuric acid = 0.60
Water = 0.40

7. A stream that goes out from the mixture was added and named as MIXTURE. A heater
was dragged and dropped from object palette.

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8. The following parameters were inserted in the heater:
Temperature: 90.0 ℃
Pressure: 1 atm

9. Two streams which one that goes out from the heater and another one that containing
pure benzene were added and named as MIXED and BENZENE respectively. A mixer
was dragged and dropped from object palette to mix the mixed acid that was heated up
and the pure benzene.

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10. The following parameters were inserted in stream BENZENE:
Temperature: 25.0 ℃
Pressure: 1 atm
Mole composition: Benzene = 1.0
Mole Flow: 51.80 kmol/h

11. A stream that goes out from the mixture was added and named as S3. A heater was
dragged and dropped from object palette to heat up the mixture of mixed acid and pure
benzene up to 100.0 ℃

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12. The following parameters were inserted in the heater:
Temperature: 100.0 ℃
Pressure: 1 atm

13. A stream that goes out from the heater was added and named as S1. A CSTR was dragged
and dropped from object palette to carry out the reaction to produce nitrobenzene from
the mixed acid and pure benzene that has been heated up.

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14. The reaction tab was clicked and the stoichiometric coefficients for each substances
were added as following:
i. Nitrobenzene: +1
ii. Benzene: -1
iii. Nitric acid: -1
iv. Sulfuric acid: 1
v. Water: 0

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15. The kinetics tab was clicked, and the kinetics were defined as the value of activation
energy and frequency factor were added where the value of activation energy and
frequency factor are 90 KJ/mol and 1e+10 respectively.

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16. The following parameters were inserted in CSTR:
Delta P: 0 atm
Percent Level: 50%
Benzene Conversion: 0.7
Temperature: 100.0 ℃

17. All the parameters were set, and the simulation was run, the results obtained were
recorded. By clicking on CSTR, the volume of CSTR that required to achieve X=0.7 can
be viewed.

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Exercise 2:

1. ICON software was opened. New file was created and a new window of ‘Component
List view component list’ appeared.
2. Component column was clicked. Ammonia, nitrogen, oxygen, water and sulfuric acid
were selected and applied.

3. Property package column was clicked and ‘Advanced Peng-Robinson’ fluid package
was selected. Once components and fluid package were selected, apply and OK
button was clicked.

4. To start the simulation, four streams and an absorber were dragged and dropped from
object palette. The streams were named as solvent_in and solvent_out for solvent
streams while gas_in and gas_out for gas streams.

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5. The following parameters were inserted in stream gas_in:
Temperature: 136.5℃
Pressure: 2 atm
Molar flowrate: 123.6 kmol/h
Mole composition: Ammonia = 0.1633
Nitrogen =0.6386
Oxygen = 0.1698
Water = 0.0283

6. The following parameters were inserted in stream solvent_in:

Temperature: 136.5℃
Pressure: 2 atm
Mole composition: Sulfuric acid = 0.98
Water = 0.02

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7. Add 5 additional stages to the column for a total of 7 real stages.

8. Stream solvent_in was clicked and the mole flow was changed to a higher value.
Assume mole flow of inlet solvent= 24500 kmol/h

9. The pressure for draw or stage was set at 2 atm.

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 10. All the parameters were set, and the simulation was run, the results obtained were
recorded. By clicking on gas_out stream, the molar composition air in the product
stream can be viewed.

RESULTS
EXERCISE 1

Stream 1
Nitric Acid 0.8
Water 0.2
Temperature 25˚C
Pressure 101.325 kPa
Volume Flow rate 40 L/min
Stream 2
Sulfuric Acid 0.6
Water 0.4
Temperature 25˚C
Pressure 101.325 kPa
Volume Flow Rate 40 L/min
Stream 3
Benzene 1.0
Temperature 25˚C

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Pressure 101.325 kPa
Mole Flow Rate 51.85 kmol/hr
Heater (E1)
Outlet Temperature 90˚C
Outlet Pressure 101.325 kPa
Heater (E2)
Outlet Temperature 100˚C
Delta P(kPa) 0
Reactor Condition
Outlet Reactor Temperature 100 ˚C
Reactor Conversion 70%
Delta P(kPa) 0
Reactor Kinetic Data
Activation Energy 90 kJ/mol
Frequency Factor 1e + 10
Fluid Package UNIQUAC
Table 1.1.1: Conditions of the Simulation

Figure 1.1.1: Complete Simulation of Exercise 1

1) Determine the volume of reactor required to achieve 70% of conversion?

Figure 1.1.2: Volume of CSTR Reactor required to achieve 70% of conversion

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Based on the above figure, the volume of CSTR Reactor required to achieve 70% of
conversion is 3.99m3.

EXERCISE 2
Design an absorber to absorb ammonia from air-ammonia mixture containing the following
molar compositions: ammonia 0.1633 mol, Air 0.8084 mol and H2O 0.0283 mol using 98%
molar concentration of H2SO4. Purity of air of approximately 99% is desired at the top.

Property Package Advanced Peng Robinson

Inlet Stream Parameters (Gas In)
Composition
Ammonia 0.1633
Nitrogen 0.6386
Oxygen 0.1698
Water 0.0283
Sulphuric Acid 0.000
Temperature 136.50℃
Pressure 2atm
Molar Flowrate 123.6kmol/h
Inlet Steam Parameter (Solvent In)
Composition
Ammonia 0.000
Nitrogen 0.000
Oxygen 0.000
Water 0.002
Sulphuric Acid 0.980
Temperature 25℃
Pressure 2atm
Molar Flowrate 24000.00kmol/h

Stage Pressures 2atm

Number of Stages 7

Table 2.1.1: Parameters of absorber designed

Based on table 2.1.1, a simulation on iCon was set up to ensure the parameters decided on
were able to produce an outlet gas stream with 99% percent purity of air. The simulation was
deemed successful as proven in figure 2.1.1.

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20
 Figure 2.1.1: Absorber simulation based on parameters

DISCUSSION
EXERCISE 1
A CSTR reactor that operates at temperature of 100˚C and pressure of 1 atm is used to
produce nitrobenzene. The reaction starts by mixing sulfuric acid and nitric acid that operates
at 25˚C and 1 atm. The mixed acid and benzene are then mixed together and fed into the
heater to increase the temperature into 100˚C and 1 atm before entering the CSTR reactor.
Nitrobenzene is produced by reacting benzene with mixture of nitric acid and sulfuric acid at
a temperature of 25˚C and pressure of 1 atm to avoid getting more than one nitro group. The
sulfuric acid is acting as a catalyst. The liquid in the reactor is assumed to be perfectly mixed,
that is, with non-radial, axial, or angular gradients in properties (temperature and
composition). The product stream has a composition and a temperature that are exactly the
same as the contents of the liquid throughout the vessel. This is always true, both under
steady-state conditions and dynamically at any point in time. This characteristic of a CSTR
immediately generates a disadvantage of the CSTR type of reactor, that is, the concentration
of reactant in the vessel is the same as the concentration of reactant in the product. The
concentration of reactant is inversely related to conversion.

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The nitration of benzene is an exothermic reaction (AH = -117 kJ/mol), therefore the heat of
reaction during vapor phase nitration needs to be removed to maintain the reaction
temperature in the range of 100 to 200 °C. Use of dilute nitric acid would be an advantageous
because heat is removed by steam generated from dilute nitric acid. It is also useful for
+ ¿¿
generation of NO 2 ion whereas concentrated nitric acid produces nitrous oxide leading to
low conversion of benzene to nitrobenzene. For this simulation a single CSTR reactor is used
to achieve a 70% of conversion. The volume of CSTR required to achieve 70% of conversion
is3.99 m3. According to Ajor, Akpa, and Ifeanyi (2019), a single CSTR has higher volume
than CSTR in series, thus less economical than CSTR in series.

EXERCISE 2
In this single-stage counter current, process, ammonia gas mixed with air was contacted with
sulphuric acid solution(absorbent) to produce an air composition of 99% purity by the means
of absorption method. The purified air was released at the top of the column while the
ammonia filled sulphuric acid were released at the bottom. The mixture of air, ammonia and
water enters the unit in vapor form through the bottom inlet and is contacted with sulphuric
acid solution coming from the top of the column. By the means of mass diffusion, the
sulphuric acid absorbs ammonia from the vapor mixture.

Inlet and Outlet Gas Stream Composition

The highlighted region in figure 2.1.1 shows that in the simulation, the objective to
produce a gas outlet with 99% air purity was achieved. The composition of air in the
simulation were set as 79% nitrogen and 21% oxygen.

In the gas inlet, the composition of air given in the problem statement was 0.8084.
Through calculations based on nitrogen:air ratio in air, the composition of nitrogen and
oxygen in the inlet stream were 0.6386 and 0.1698 respectively.

79
×0.8084=0.6386
100

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 21
×0.8084=0.1698
100

Based on the gas outlet product, the molar composition of nitrogen and oxygen were
0.80841 and 0.19058 respectively. In total, these components made up 0.999 of the overall
molar flowrates. Thus, showing that the overhead product is made up of 99.9% of air.

0.80841+0.19058=0.9989
Rounding off, 0.999

0.999
×100 %=99.9 %
1.000

Inlet Solvent and Absorber Unit Parameters

The temperature of the overhead solvent inlet was estimated to 25℃ to match
ambient temperature to ensure that no external heat components were needed to be added in
the simulation. Through trial and error method, the best molar flowrate identified to fit the
simulation was set to 24000kmol/hr to ensure that the outlet gas stream could achieve 99%
air purity.

The number of stages for the absorber unit were set to 7 stages while the solvent in
and stage pressure were set to 2atm to ensure that the unit operates under isobaric conditions.

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MODELLING EQUATION
EXERCISE 1

Stoichiometry Coefficient:
C 6 H 6 + HNO3 C 6 H 5 NO2 + H 2 O
A+B C+D

Given Reaction: aA +bB  cC + dD

Divide all coefficient with a to obtain new coefficient to make coefficient for A reactant = 1
a b c d
( )A + ( )B  ( )C +( ) D
a a a a

CSTR Assumptions:

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V = Volume of material within the reactor
F AO = Inlet Molar flow rate of species A
FA = Outlet Molar flow rate
−r A = rate of disappearance
k = Rate constant for the reaction
X = Fractional conversion of the reactor
From Arrhenius equation, Activation Energy [Ea] and Arrhenius value [A] were obtained and
inputted in the ICON Software reaction model for the CSTR.

Ea
ln A = ln k + RT

1k Ea 1 1
ln ( k ) = R ( T - T ¿
2 2 1

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EXERCISE 2
In a single stage process, the single stage process can be represented by figure 2.2.1

Figure 2.2.1: Single equilibrium stage

Assuming that the two component balances Lo and V 2 are of known amounts and
compositions enter the stages and mix with each other until equilibrium occur.

Total mass balance:

Lo +V 2=L1 +V 1=M

V= vapor flow rate

L=liquid flow rate

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Noting that,

Each stream has an amount of i components,

Lo xio +V 2 y i2 =L1 x i 1+V 1 y i 1=M x ℑ

Where, i= a, b,c and etc.

The total mole fraction amount of i must be equal to 1.0.

The mass fraction of i in the L stream is x i while in the V stream is y i .

In a gas-liquid system,

Assuming:
1) A solute A is in the gas phase V, along with inert air B and in the liquid phase L along
with inert water C.
2) Air is essentially insoluble in water phase and water does not vaporize to the gas
phase.
3) The gas phase is a binary A−B and the liquid phase is a binary A−C

The balance of ican be as follows,

X Ao Y A2 XA1 Y A1
L
'
( 1−X Ao) (
+V
'
1−Y A 2) (
=L
'
1−X A 1) (
+V
'
1−Y A 1 )
Where,

L' = moles of inert water C

V ' =moles of inert air B

To solve the following equation, the relation of Y A 1 and X A 1 are given by Henry’s
Law

Y A 1 =H ' X A 1

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CONCLUSION
This report shows the way to run simulation of continuous stirred tank reactor (CSTR)
and absorber. Solutions for 2 exercises is provided in this report.

In exercise 1, mixer and CSTR are used to solve the problems. By running the
simulation on ICON with certain parameters provided, the volume of CSTR required in order
to achieve the targeted conversion, X of benzene can be determined. Moreover, the mixed
acid which is one of the reactants supplied to CSTR was mixed at the first place by using
mixer. After being mixed, the mixture of acid is heated up by using heater before it was
supplied to the CSTR alongside with benzene. All these apparatuses are being simulated by
using iCon in order to achieve the targeted results.

In exercise 2, absorber simulation is applied. With parameters given, we can design an

ideal absorber to absorb ammonia from air-ammonia mixture by ICON simulation. Moreover,
the absorbent used must suitable to absorb the ammonia from the mixture in order to achieve
the targeted results. Furthermore, the result shows that ensuring the purity of air that came out
through the outlet stream is critical to ensure the ideality and effectiveness of the absorber
itself.

In conclusion, by doing this simulation of CSTR and absorber with the help of
process model with specific parameters, variable, and assumption, the real-world process of
CSTR and absorber is to be imitated. The effects of the processes can be predicted based on
its model, initiating events, and specifications. Therefore, the process optimization and
control can be done through the simulation.

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 Reference

1. Ajor, A. W., Akpa, J. G., & Ifeanyi, E. B. (2019). Design and Optimization of System
of CSTR for Methanol Production. International Journal of Innovative Research and
Development, 8(2), 113–124. doi: 10.24940/ijird/2019/v8/i2/feb19015
2. Banu, U. S., & Uma, G. (2006). Modelling of CSTR by fuzzy clustering. 2006 India
International Conference on Power Electronics.
3. Complete Ammonia Production Plants. (n.d.). Ammonia, 177–204.

4. Geankoplis C. J., Transport Processes and Separation Process Principles (includes

unit operations) 4th Ed, Prentice Hall, 2003.
5. Mustafa, H. (2013). Experimental and Analytical Investigation of Ammonia Absorption into
Ammonia- Water Solution: Free Absorption. Defect and Diffusion Forum, 334-335,
167–170.
6. Steady-State Design of CSTR Systems. (n.d.). Chemical Reactor Design and Control, 31–106.

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