NIRMA UNIVERSITY

INSTITUTE OF TECHNOLOGY

CHEMICAL ENGINEERING DEPARTMENT

3CH502CC24
Modeling and Process Simulations

LABORATORY MANUAL

B.Tech Chemical

Semester – VI

January 2025

Chemical Engineering Department

Institute of Technology
Nirma University
 NIRMA UNIVERSITY
School of Engineering, Institute of Technology
B.Tech. in Chemical Engineering
Third Year /Semester VI
L T P C
3 0 2 4

Course Code 3CH502CC24

Course Title Modeling and Process Simulations

At the end of the course, student will be able to-

1. classify the structure of modular and equation-oriented mode simulators (BL2)
2. identify the partitions and tearing for the given flow diagram (BL3)
3. build models for different unit operations in chemical engineering (BL6)
4. apply various simulators for the simulation of the chemical processes (BL3)

List of Practical Involved in Modeling and Process Simulations

Sheet Title of Experiment Mapped

No. CO
1 Matrix Operations & Plotting 4
2 Use of GOAL SEEK & Solver 1,4
3 Regression using Excel 4
4 Simultaneous system of Linear Equations (Polymath) 1,4
5 Non-Linear equations (Polymath) 1,4
6 Ordinary Differential Equations (Polymath) 1,4
7 To familiarize students with basics inputs required for steady state 4
simulations using process simulator
8 To perform steady-state simulations of various basic unit operations 4
9 Simulating different kinds of reactors in process simulator 4
10 To use various logical operators in process simulation 4
11 To perform steady state simulation of a case study (Any one) 4
 Nirma University

Institute of Technology
Chemical Engineering Department
Practical Policy

B.Tech. Semester - VI Academic Year: 2024-25

Course Code & Name : 3CH502CC24 Modeling and Process

Simulations
Credit Details : Lectures-3, Tutorial-0, Practicals-2, Credits-4
Course Co-ordinator : Dr. Milind Joshipura
Contact No. & Email : 079-71652136, email: [email protected]
Office : A 100
Course Faculty:

Dr. Milind Joshipura and Dr Jayesh Ruparelia

Email: [email protected], Contact No. 079-71652136, Office: A 100
Email: [email protected], Contact No. 07965232, Office A-209
Common Visiting Hours: Working Days- 1.30 p.m. to 02.00 p.m.

Rubrics for Regular Evaluation Rubrics for Final Examination

Weightage (0.6) Weightage (0.4)
Active involvement in different tasks Demonstration of accurate understanding of
related to practical / Eagerness to learn the objective of practical
Fundamental concepts and technical know-
Regularity in attending practical sessions
how about practical
Correlation of theoretical concepts with real-
Preparedness for practical session
life applications
Question-answers, writing and presentation
Ability to work in a team
skills
Originality, completeness, presentability Use of appropriate procedures, tools and
and timely submission of assigned techniques to conduct experiments and
work/laboratory manual collect data
Discipline during practical session
 Rubric for continuous assessment of practical (10 marks)

Satisfactory Adequate Proficient Outstanding

Criteria
(0.5 mark) (1 mark) (1.5 mark) (2 mark)
Lab Students The student tends to The student arrives The student arrives on
participation arrive late in arrive late and on time to the lab, time with complete
(02 mark) the lab and unprepared. Such but may be preparation and
rarely unpunctuality or unprepared and participates in lab
participate in unpreparedness makes hence could not proceedings with full
lab it impossible to fully participate to the enthusiasm. Even eager
proceedings. participate. full extent. to explain concepts to
No fellow batch mates and
attempt/desire ready to assist them.
to learn.
Definition The student is The student has a The student has a The student
of unaware of difficulty in basic knowledge of demonstrates an
objectives the practical understanding/explainin content but may accurate understanding
and scope objectives and g key concepts of the lack understanding of the objectives and
(02 mark) concepts practical of some of the concepts.
concepts.
Proper use Unable to Follows a limited set of Properly use the Follows all the
of follow the instructions and process simulation instructions given by
procedures instructions simulates half- tools, however the instructor and
(02 mark) and heartedly. occasionally not flawlessly simulates.
simulations. following the Also,
procedures. influence/emphasise
others to follow the
procedures.
Result Calculations/ Calculations/Graphs/Qu Calculations/Graph Calculations/Graphs/Qu
analysis Graphs/Quizz izzes are partially s/Quizzes are izzes are complete and
and es are not complete in a very complete. neat. They include all
discussion/ complete and random/ haphazard or However, students the required details like
Timely not submitted disorganised manner. could do the work titles, sketches, units
Completion within the Work is inaccurate and more neatly by etc. Errors, if any are
of the work given has a number of errors. incorporating all minimal
(02 mark) deadline. the required
information.
Question- Unable to Answers to the Questions are All the questions are
Answer/Pre answer the questions are basic and answered fairly answered completely
sentation questions. superficial suggesting well barring a few and correctly. Language
(02 mark) Poor language that concepts are not questions. The is error-free.
and fully grasped. Language language is good. Communication is clear
communicatio and communication is Communication is and fluent. No
n with a not clear and fluent, clear. grammatical mistakes.
number of suggesting scope for
mistakes. improvement

Note: Copying in any form is not acceptable and will invite strict disciplinary action. Evaluation
of the corresponding component will be affected proportionately in such cases. Academic integrity
is expected from students in all components of course assessment.
 Index

Marks (as per rubrics)

Sr. Total
Title of experiment Date Sign
No. Marks
02 02 02 02 02
(10)
1. Matrix Operations & Plotting

02 02 02 02 02 10

2. Use of GOAL SEEK & Solver

02 02 02 02 02 10

3. Regression using Excel

02 02 02 02 02 10

4. Simultaneous system of Linear

Equations (Polymath)
02 02 02 02 02 10

5. Non-Linear equations
(Polymath)
02 02 02 02 02 10

6. Ordinary Differential Equations

(Polymath)
02 02 02 02 02 10

7. To familiarize students with

basics inputs required for steady
state simulations using process
02 02 02 02 02 10
simulator
8. To perform steady-state
simulations of various basic unit 10
02 02 02 02 02
operations
9 Simulating different kinds of
20
reactors in process simulator
04 04 04 04 04
10 To use various logical operators
10
in process simulation
02 02 02 02 02

11 To perform steady state

simulation of a case study (Any 10
02 02 02 02 02
one)
 Experiment-1
Objectives:
1. To explore and apply matrix operations of Microsoft Excel to Chemical Engineering
Problems
2. Applications of Excel Charts for Plotting Chemical Engineering Data
3. Fitting the data using trend line function of Excel Charts

1. Perform all possible matrix operations using EXCEL:

a) Matrix A (4x4), Matrix B (4x4)
b) Matrix C (3x4), Matrix D (4x3)
2. Solve the following system of equations:

3. Simultaneous linear equations

Xylene, styrene, toluene and benzene are to be separated with the array of distillation
columns shown in figure 1 where F, D, B, D1, B1, D2 and B2 are the molar flow rates in
mol/min.
(a) Calculate the molar flow rates of streams D1, D2, B1 and B2.
(b) Determine the molar flow rates and compositions of streams B and D

4. Collect heat capacity/vapour pressure data of any one component as a function of T and plot the
data as a function of temperature.
 Experiment 2
Objectives: Applications of Goal Seek and solver in Chemical Engineering

Use of Goal Seek

1. Single Nonlinear Algebraic Equation

Use of the van der Waals equation of state to calculate molar volume and compressibility factor
for a gas. The van der Waals equation of state is given by:

where:

The variables are defined by:

Reduced pressure is defined as

and the compressibility factor is given by

(a) Calculate the molar volume and compressibility factor for gaseous ammonia at a pressure
P = 56 atm and a temperature T = 450 K using the van der Waals equation of state.
(b) Repeat the calculations for the following reduced pressures: Pr = 1, 2, 4, 10, and 20.

(c) How does the compressibility factor vary as a function of Pr? Use Excel plot.

2. Air at 25 0C and 1 atm flows through a 4 mm diameter tube with an average velocity of
50 m/s. The roughness is Є=0.0015 mm Calculate the friction factor using the following
equation:
 Є
1 𝐷 2.51
= −2.0 𝑙𝑜𝑔 [ + ]
√𝑓 3.7 𝑅𝑒√𝑓
Determine the pressure drop in a 1m section of the tube using the relation
2
𝑓𝐿𝑉 𝜌
∆𝑃 =
2𝐷
Density of air at 250C and 1 atm is 1.23 kg/m3 and viscosity is 1.79 × 10−5 kg/m-s

3. A binary system is well represented by Van Laar correlation.

If the value of activity coefficient for species 1 at x1=0.561 is 1.4167 and that for species 2 is
1.4646. Find the values of the constants A12’ and A21’.

4. Use Solver to find the values of x1 and x2 between -10 and +10 that give the minimum
of y = (x1 + 2x2 - 7)2 +(2x1 + x2 - 5)2.

5. A company makes a specialty solvent at two levels of purity, which it sells in gallon
containers. Product ‘A’ is of higher purity than product B, and profit are Rs 20/gal on
‘A’ and Rs 15/gal on ‘B’. However process throughput limitations permit production
of only 800 gal/day of both ‘A’ and ‘B’ combined. Contract sales require that at least
200gal/ day of B and 500 gal/day of ‘A’ be produced. Find the optimum values of ‘A’
and ‘B’ to be produced.

Quiz:

1) List various statistical parameters used to access the goodness of the model fit.
2) Explain 95% confidence interval.
3) What are the other software packages available for regression analysis ?
 Experiment 3
Objective: Use of Regression analysis in Excel

1. Model fitting using LINEST

x y
0.5 0.6
1 1.4
2.1 2
3.4 3.6
Model to y= y=
be fitted Co+C1*x Co+C1*x+C2*x^2

2. Fit the models mentioned in part (1) using Regression Tool.

3. MULTIPLE LINEAR REGRESSION

Experimental vapor pressure data for n-Decane is to be fitted to Antoine equation. Antoinne
equation for pure components is given by:
log(P) = A – [B / ( T + C )]
where, P is vapor pressure, T is temperature and A, B, C are Antoine constants.
Temperature (°C) Pressure (mm Hg)
16.5 1
42.3 5
55.7 10
69.8 20
85.5 40
95.5 60
108.6 100
128.4 200
150.6 400
174.1 760
 Experiment 4
Objective: Solving Simultaneous system of Linear Equations using POLYMATH
1. Solve the following system of equations:

2. Simultaneous linear equations

Xylene, styrene, toluene and benzene are to be separated with the array of distillation
columns shown in figure 1 where F, D, B, D1, B1, D2 and B2 are the molar flow rates in
mol/min.
(a) Calculate the molar flow rates of streams D1, D2, B1 and B2.
(b) Determine the molar flow rates and compositions of streams B and D
 Experiment 5
Objective: Solving Non-Linear equations using POLYMATN

1. Single Nonlinear Algebraic Equation

Use of the van der Waals equation of state to calculate molar volume and compressibility factor
for a gas. The van der Waals equation of state is given by:

where:

The variables are defined by:

Reduced pressure is defined as

and the compressibility factor is given by

Calculate the volume using the Redlich-Kwong equation of state which is given by,

2. For a combustion reaction heat of reaction is related to outlet temperature as,

 H=-340562 +141.14T+35.37X10-3T2-5.81X10-6T3. What would be the out let
temperature if the reaction is carried out adiabatically?

3. n-butane is cracked at 750 K and1.2 bar to produce olefins. The process can be
characterized by two reactions for which the following relationship is available at these
conditions.

 12  22
= 3.856 = 268.4
(1 −  1 −  2 )(1 +  1 +  2 ) (1 −  1 −  2 )(1 +  1 +  2 )
Find the values of the extent of reactions for both the reactions.
 Experiment 6
Objective: Use of POLYMATH for solving Ordinary Differential Equations.

1. Given that the concentration of a species A in a constant volume, batch reactor obeys this
differential equation with the initial condition mol/L and
L/mol/s, compute the time it takes for to be reduced to 1 mol/L.

2. A set of parallel reactions is going in a constant volume batch reactor. Given that the
concentration of a species A in a constant volume, batch reactor obeys this differential equations
𝑑𝐶𝐴 𝑑𝐶𝐴
𝑑𝑡
= −𝑘1 𝐶𝐴 and 𝑑𝑡
= −𝑘2 𝐶𝐴2 with the initial condition CA0=10 mol/L and k1=0.1
min-1 and k2=0.5 lit/(mol.min) plot the concentration of A and
the two products with time.
 Experiment 7
Objective To familiarize students with basics inputs required for steady state
simulations using a process simulator

1 Create a material stream that contains only water with the following conditions:
❖ Fluid Package: PR EOS
❖ Flow Rate: 1000 kgmol/hr
❖ Pressure: 1 atm
❖ Vapor/Phase Fraction: 1

2 Repeat the above procedure by replacing pressure with temperature of 150 C.
What is the new pressure of the stream? Get the answers with various
temperatures.

3 For the same conditions as in problem 1 if the pressure decreases to 0.3 atm what
is the corresponding temperature? and if the pressure is increased to 5 atm, what
is the corresponding temperature?

4 Repeat problem 1 with the input and output units as mentioned below:

Temperature: F
Pressure: bar

5 Define Fresh feed for the single component and multi-component

For multi component check your answers for the following cases.
(a) Specify T, P, Flow rates of all the components.
(b) Specify T, P, Total Flow rate and Mole fractions of all the components.
(c) Specify T, vapor fraction, Flow rates of all the components.
(d) Specify T, vapor fraction, Total Flow rate and Mole fractions of all the
components.
(e) Specify P, vapor fraction, Flow rates of all the components.
(f) Specify P, vapor fraction, Total Flow rate and Mole fractions of all the
components.
6. Simulate MIXER, with input streams (two or more) and one output stream.
Quiz:
➢ How is the pressure of the outlet stream calculated?
➢ Observe the properties of each of the streams
➢ Can you find the Bubble point temperature & pressure and Dew point
temperature & pressure for any one of the stream.
 ➢ Also observe the effect on vapor fraction of the mix outlet by adjusting the
parameter like pressure of the main stream (any one component)
7. Simulate FLOW SPLITTER, with one input stream and (two or more) output
streams. Observe that the temperature, pressure and compositions of all the streams
are exactly the same.
 Experiment 8
Objective: To perform steady state simulations of various basic unit operations part I

1. Water at 50 OF and 14.7 psia is to be pumped at a rate of 200 gallons per minute from
one reservoir to the other at 5 atm. Simulate to find the required pump power and the
required pump pressure rise for this scenario.

2. 25,000 Ib/hr of toluene is pumped from 75 OF and 30 psi to 570 psi. Simulate to
compute the capacity, pump head, the exit temperature and the horse power for (a) a
pump efficiency of 100% and (b) a pump efficiency of 75%.

3. Simulate to find the heat required to vaporize 45 mole % of a liquid stream entering
an evaporator at 50 OF and 202 psia and containing propane 250, n-butane 400, n-
pentane 350 lbmole/hr. assume that the evaporator product is at 200 psia.

4. A binary mixture consisting of 50 mol% n-pentane and 50 mole % n-Hexane at 130

F and 73.5 psi is fed into a flash column. The flash column operates at 120 F and
13.23 psia pressure. Simulate the unit and report the fraction of vapor along with the
compositions of the liquid and vapor stream. Observe the heat duty in the column.
5. Use a simulator to design a compression system with inter coolers to compress 600
Ib/hr of a mixture of 95% hydrogen and 5 mol% methane at 75 OF and 20 psia to a
pressure of 600 psia, if the maximum exit temperature from stage is 400 OF. Assume
gas outlet temperature from the intercoolers is 120 OF.
6. Design a binary distillation column.
Example: Feed consisting of Methanol 36.8 % and 63.2 % water.
Feed Flow rate: 120000lb/hr, Pressure 18 psia, Saturated liquid
Reflux Ratio: 1.3; Desired Separation 98 % methanol in the top product and 98%
water in the bottom product. [Hint: First use short cut distillation to obtain the required
data for distillation design]
 Experiment 9
Objective: Simulating different kinds of reactors in PROCESS SIMULATOR

1. Calculate the adiabatic flame temperature for the reaction CO + 2 H 2 → CH 3 OH

under the following conditions. The feed consisting of CO and H2 in the
stoichiometric ratio enters the reactor at 25 OC and 1 atm. A conversion of 80% with
respect to CO may assumed. Compare the result with conventional calculation.
Repeat the problem if the feed consisting of CO and H2 in the mole ratio of 1:10.
What will be the temperature if the feed is consisting of CO and H2 and n-dodecane
(C12H26) in the mole ratio of 1:2:5.

2. The reaction, for de-hydrogenation of butane is given by,

C4H10(g) C4H8(g) + H2(g) Calculate the extent of reaction and hence conversion
for butane for following cases.
i) We start with pure butane and the reaction takes place at 850K and 3 bar
pressure
ii) Same as (i) except the pressure is 1.5 bar
iii) Same as (i) except pressure is 5 bar

3. Create a flow sheet diagram for the production of Ethyl Acetate (C4H8O2). Ethanol
(C2H5OH) is combined with Acetic Acid (CH3COOH) to Ethyl Acetate in a reactor.
The reaction is:
C2H5OH + CH3COOH → C4H8O2 + H2O
Feed:
Temperature: 70oC
Pressure: 1atm
Water: 8.892 kmol/hr
Ethanol: 186.59 kmol/hr
Acetic Acid: 192.6kmol/hr

Property Package: NRTL

Kinetic Parameters:
Reaction is first order concerning each reactants in the reaction (second order
overall). The reactor is at 1 atm and 70oC
Forward reaction: k = 1.9 x 108 sec-1 conc-1, E = 5.95 x 107 J/kmol
Reactions occur in the Liquid Phase, the Composition basis is Molarity.
• Determine the product flow rate assuming the reactor is a CSTR with a
Vol = 0.14m3.
• Determine the product flow rate assuming the reactor is a PLUG flow
with Length = 2m and Diameter = 0.3m.
• Compare the volume of CSTR and PFR for the conversion of 70% of
ethanol
 Experiment 10
Objective: To use various logical operators in process simulation

1. 1000 lbmol/hr of ethylene stream (S1) at 100 F is mixed with toluene (S2). The
flow rate of toluene stream at 50F is adjusted to achieve the desired temperature of
85 F at the mixer effluent. Simulate the unit and find the flow rate of the stream S2.
2. Simulate to determine the flow rate of saturated vapor benzene at 176.2 F to be
mixed with 100 lbmole/hr of liquid benzene at 1 atm to raise its temperature from 25
to 50 F.
3. For the following calculate the flow rates of recycle and products streams.

Feed Pure Isobutane

100 kmol/hr
Product
Mixer 95 (mol%) isobutene
5 (mol %) isobutene

Recycle
80 (mol %) isobutane
20 (mol %) isobutene

4. You need to mix a stream of natural gas (consider only C1 here) with steam before
sending them to the natural gas reformer where they will react to form CO and CO2.
You cannot just mix them in any proportion, however. Though stoichiometry might
suggest you could use nearly a 1:1 ratio, you must avoid a possible side reaction
whereby solid carbon (coke) is formed, choking the reactor. To avoid this reaction
you are told to maintain at least a 3:1 Steam to Carbon Ratio (i.e. for every carbon
atom entering the reactor, there should be 3 molecules of water). Use controller
option to do so.
 Experiment 11
Objective: To perform steady state simulation of a case study (Any one)

1. Toluene is produced from n-heptane by dehydrogenation over a Cr2O3 catalyst: CH3

CH2 CH2 CH2 CH2 CH2 CH3 C6H5CH3 + 4H2. The toluene production process
is started by heating n-heptane from 65 to 800 F in a heater. It is fed to a reactor, which
operates isothermally and converts 15 mol% of the n-heptane to toluene. Its effluent is
cooled to 65 F and fed to a separator (flash). Assuming that all of the unit operated at
atmospheric pressure, determine the species flow rates in every stream. Inspection of
the calculation of the results of the above example shows that the cooling duty is
comparable to heating duty, suggesting that the utility load can be reduced by
preheating the feed stream with hot reactor product. Modify the process by adding a
heat exchanger.

2. We need to separate a mixture of five paraffins into light and heavy fraction by using
multistage distillation column with 12 ideal trays, a total reflux condenser, and a
reboiler. The feed stream (1000 lbmols/hr) consists of 3% (mole %) ethane, 20%
propane, 37% nbutane, 35% n-pentane, and 5% n-hexane at 2250 F and 250 psia, which
enters the column on the seventh tray, counting from the top. The condenser and
reboiler pressures are 248 and 252 psia, respectively. The preliminary design
specifications require a reflux ratio of 6.06 and a vapor overhead product of 226
lbmol/hr. Subsequently, the design is modified to ensure propane overhead recovery of
191 lbmol/hr and butane bottom recovery of 365 lbmol/hr.
Note:
• Estimated condenser temperature 100F and reboiler temperature 240F.
• Distillate rate 226 and reflux ratio 6.06
• Fluid Package SRK

3. Ethyl chloride will be produced by the gas-phase reaction of HCl with ethylene over a
copper chloride catalyst supported on silica as
C2H4 + HCl →C2H5Cl
The feed stream is composed of 50 mol% HCl, 48 mol% C2H4, and 2 mol% N2 at 100
kmol/hr, 250C, and 1 atm. Since the reaction achieves only 85 mol% conversion, the
ethyl chloride product is separated from the unreacted reagents, and the latter is
recycled. The separation is achieved using a component splitter, where it is assumed
that a perfect separation is achievable. The process is operated at atmospheric pressure,
and pressure drops are ignored. To prevent the accumulation of inerts in the system, 10
kmol/hr is withdrawn in a purge stream, W. Simulate the process.

Note: Component splitter is used for separating the product ethylchloride from the reactant
and the conditions are 25 C and 1 atm in the splitter.