Modeling, Simulation and Optimization
for Chemical Engineering
for
CH3133- CC01 and CC02
Ho Chi Minh City University of Technology
Course Overview
Dr. Muhammad Nawaz
Qualification: PhD Chemical Engineering
Teaching: Process Modeling, Process Optimization, Chemical
Engineering Mathematics
Research: Multiscale process monitoring, Wastewater
treatment
Course: Modeling, Simulation and Optimization for Chemical Engineering
Format of the course
Time: Monday-08:00 am – 09:50 am (Malaysia time)
Mode: On-line via Google Meet
Lectures
Class Activities
Homework
Course: Modeling, Simulation and Optimization for Chemical Engineering
Course Overview
Part I Part II Part III
Modeling Simulation Optimization
Mathematical modeling of a Implementery the To optimize the physical
process/phenomenon mathematical model, validate parameters to achieve same
the model desired results
Extraction of mathematical
equations which governs the
phenomenon
Course: Modeling, Simulation and Optimization for Chemical Engineering
Course Assessment
• Quizzes × 3
(one quiz from each module)
• Homework assignments × 3
(one quiz from each module)
• Mid-term Exam × 1
• Final Exam × 1
Course: Modeling, Simulation and Optimization for Chemical Engineering
Study Material
Recommended Books:
1. Process Modeling, Simulation, and Control for Chemical Engineers by W. L. Luyben
2. Process Dynamics: Modeling, Analysis and Simulation by B. W. Bequette
3. Plantwide Dynamic Simulators in Chemical Processing and Control by W. L. Luyben
Additional Books:
1. Simant R. Upreti. “Process modeling and simulation for chemical engineers : theory and practice” John Wiley & Sons, Inc, 2017.
2. Juma Haydary. “Chemical Process Design and Simulation – Aspen Plus and Aspen HYSYS Applications” John Wiley & Sons, Inc, 2019.
3. Amiya K. Jana. “Chemical Assumptions
Process Modelling and Computer Simulation” PHI Learning (Pvt) Ltd., 2011.
4. Ashok K. Verma. “Process Modelling and Simulation in Chemical, Biochemical and Environmental Engineering” CRC Press, Taylor & Francis
Group, 2014.
Elements of
5.Process Relations Introduction” Prentice Hall (Pvt) Limited.
Taha Hamdy A. “Operation Research-An
Modeling
6. Edgar T. F., Himmelblau D.M. “Optimization of Chemical Processes” 1989 McGraw-Hill Inc.
7. B. V. Babu “Process Plant Simulation”, 2004 Oxford University Press.
Variables &
8. Parameters
E. Bruce Nauman, “Chemical Reactor Design, Optimization and Scaleup”, 2002 McGraw-Hill.
9. Robbin Smith, “Chemical Process: Design and Integration,” 2005, Wiley
Course: Modeling, Simulation and Optimization for Chemical Engineering
Part 1- Modeling
Contents
What is chemical process
What is process modeling
Assumptions
Conservation principles
Types of Modelling Problems
Types of Modelling Equations
Course: Modeling, Simulation and Optimization for Chemical Engineering
Process
• A process is defined as a set of activities
taking place in a system and resulting in
certain effects on its properties.
• A process is either natural, or man-made. Process
Input Output
• Types of Processes: steady state process and
unsteady state process
Course:
Course: Modeling, Process Modeling
Simulation and Simulation
and Optimization | Lecture:
for Chemical Process Modeling
Engineering
Chemical Process
• Chemical process is a method or means of somehow changing one or more
chemicals or chemical compounds.
• It involves chemical reaction and purification, pressure and temperature changes etc.
• It involve only one step or multiple steps and sometimes referred as unit operations.
unit operation unit process
• a basic step in a process. • one or more grouped
• involve a physical change operations in a
or chemical manufacturing system
transformation
Course: Modeling, Simulation and Optimization for Chemical Engineering
Chemical Process
• The physical representation of a process requires understanding
of all basic phenomena and unit operations
• These phenomena should be expressed in terms of mathematical
equations using known laws.
• A detailed description of a process will result in a large set of
mathematical equations
Course:Modeling,
Course: Process Modeling andand
Simulation Simulation | Lecture:
Optimization Introduction
for Chemical to Modelling and Simulation
Engineering
Chemical Process
• unit operations consist of five classes:
a) Fluid flow processes
b) Heat transfer processes,
Sulphuric Acid Plant
c) Mass transfer processes,
d) Thermodynamic processes
e) Mechanical processes
• Name Unit
Operations
involved
Course:Modeling,
Course: Process Modeling andand
Simulation Simulation | Lecture:
Optimization Introduction
for Chemical to Modelling and Simulation
Engineering
Process Modeling
Process modelling in chemical engineering means building
mathematical equations or algorithms that describes the
physical reality of a process.
Engineers can then use the mathematical equations to
evaluate different scenarios of process conditions instead of
experimenting with the real system.
The model is only an ideal representation of the process, it is
not reality.
Course: Modeling, Simulation and Optimization for Chemical Engineering
Process Modeling
A Reactor
initiating events
Initial concentrations B
Properties of specifications
System a, b, E, R, T etc.
A+ B →C
effects
Concentration change at time t
Course:
Course: Modeling, Process Modeling
Simulation and Simulation
and Optimization | Lecture:
for Chemical Process Modeling
Engineering
Uses of Modeling
Model equations can be used to calculate answers to many
questions about the process…
Is it safe to
What is the operate at How efficient
size of the certain is the energy
equipment? conditions usage?
How long Is the
does it take process What if the
to start the expensive? temperature
reaction? Is lower?
Course: Modeling, Simulation and Optimization for Chemical Engineering
Uses of Modeling
Course: Modeling, Simulation and Optimization for Chemical Engineering
Process Modeling
• A Reactor
Exercise to relate the properties of a B
process system influenced by the process.
• Mathematical representation of properties A+ B →C
1- is well-mixed
Assumptions
2- has constant volume
3- is at constant temperature
Elements of
Process Relations
Modeling
Variables &
Parameters
Course: Modeling, Simulation and Optimization for Chemical Engineering
Assumptions
• Conditions which need to be satisfied without which A Reactor
B
model is invalid
• If any assumption is not satisfied the process model
A+ B →C
needs to be redefined with new conditions
• It is used to simplify the process and remove the 1- is well-mixed
2- has constant volume
complications 3- is at constant temperature
• It limits the scope and define the boundary conditions
Course:
Course: Modeling, Process Modeling
Simulation and Simulation
and Optimization | Lecture:
for Chemical Process Modeling
Engineering
Relations
• It interlink the properties of a system and lead to equations
generally accepted to be true about one or more
Fundamental phenomena on the basis of repeated experiments
Types of and observations
Relation
a rule that is true for systems with a specific
Constitutive
makeup or constitution
Boiling point with increase in pressure
Course:
Course: Modeling, Process Modeling
Simulation and Simulation
and Optimization | Lecture:
for Chemical Process Modeling
Engineering
Variables and Parameters
Variable
property that could vary with time during the execution of a process
Parameter
property that is fixed or specified
Course:
Course: Modeling, Process Modeling
Simulation and Simulation
and Optimization | Lecture:
for Chemical Process Modeling
Engineering
Conservation Principle
general conservation principle equation
𝐀𝐜𝐜𝐮𝐦𝐮𝐥𝐚𝐭𝐢𝐨𝐧 = 𝐈𝐧𝐩𝐮𝐭 − 𝐎𝐮𝐭𝐩𝐮𝐭 − 𝐈𝐧𝐭𝐞𝐫𝐧𝐚𝐥 𝐩𝐫𝐨𝐝𝐮𝐜𝐭𝐢𝐨𝐧
In terms of unit time
𝐑𝐚𝐭𝐞 𝐨𝐟 𝐀𝐜𝐜𝐮𝐦𝐮𝐥𝐚𝐭𝐢𝐨𝐧 𝐨𝐟 𝐒
= 𝐑𝐚𝐭𝐞 𝐨𝐟 𝐈𝐧𝐩𝐮𝐭 𝐨𝐟 𝐒 − 𝐑𝐚𝐭𝐞 𝐨𝐟 𝐎𝐮𝐭𝐩𝐮𝐭 𝐨𝐟 𝐒
− 𝐑𝐚𝐭𝐞 𝐨𝐟 𝐈𝐧𝐭𝐞𝐫𝐧𝐚𝐥 𝐩𝐫𝐨𝐝𝐮𝐜𝐭𝐢𝐨𝐧 𝐨𝐟 𝐒
Course: Modeling, Simulation and Optimization for Chemical Engineering
Conservation principle
General form of the mass balance equation is
𝐑𝐚𝐭𝐞 𝐨𝐟 𝐀𝐜𝐜𝐮𝐦𝐮𝐥𝐚𝐭𝐢𝐨𝐧 𝐨𝐟 𝐦𝐚𝐬𝐬
= 𝐑𝐚𝐭𝐞 𝐨𝐟 𝐈𝐧𝐩𝐮𝐭 𝐨𝐟 𝐦𝐚𝐬𝐬 + 𝐫𝐚𝐭𝐞 𝐨𝐟 𝐠𝐞𝐧𝐞𝐫𝐚𝐭𝐢𝐨𝐧 𝐨𝐟 𝐦𝐚𝐬𝐬
− 𝐑𝐚𝐭𝐞 𝐨𝐟 𝐎𝐮𝐭𝐩𝐮𝐭 𝐨𝐟 𝐦𝐚𝐬𝐬 − 𝐑𝐚𝐭𝐞 𝐨𝐟 𝐝𝐞𝐩𝐥𝐞𝐭𝐢𝐨𝐧 𝐨𝐟 𝐦𝐚𝐬𝐬
❖ Mass balance equations for a mixture that has total n number of components.
❖ If we want to obtain one total mass balance equation along with n component mass balance equations,
then total (n + 1) equations.
❖ Total mass balance equation does not have any generation or depletion.
❖ Mass of an individual component within a system may change
Course: Modeling, Simulation and Optimization for Chemical Engineering
Conservation principle
General form of energy balance equation
𝐑𝐚𝐭𝐞 𝐨𝐟 𝐀𝐜𝐜𝐮𝐦𝐮𝐥𝐚𝐭𝐢𝐨𝐧 𝐨𝐟 𝐞𝐧𝐞𝐫𝐠𝐲
= 𝐑𝐚𝐭𝐞 𝐨𝐟 𝐈𝐧𝐩𝐮𝐭 𝐨𝐟 𝐞𝐧𝐞𝐫𝐠𝐲 + 𝐫𝐚𝐭𝐞 𝐨𝐟 𝐠𝐞𝐧𝐞𝐫𝐚𝐭𝐢𝐨𝐧 𝐨𝐟 𝐞𝐧𝐞𝐫𝐠𝐲
− 𝐑𝐚𝐭𝐞 𝐨𝐟 𝐎𝐮𝐭𝐩𝐮𝐭 𝐨𝐟 𝐞𝐧𝐞𝐫𝐠𝐲 − 𝐑𝐚𝐭𝐞 𝐨𝐟 𝐞𝐱𝐩𝐞𝐧𝐝𝐢𝐭𝐮𝐫𝐞 𝐨𝐟 𝐞𝐧𝐞𝐫𝐠𝐲
Course: Modeling, Simulation and Optimization for Chemical Engineering
Conservation principle
General form of a momentum balance equation is given in the following manner
Rate of Accumulation of momentum
= Rate of Input of momentum
+ rate of forces acting on volume element
− Rate of Output of momrntum
Course: Modeling, Simulation and Optimization for Chemical Engineering
Types of modeling problems
Rating • Inputs are known
• output variables are to be determined
Problem
Modelling
Problems
Design • Outputs are the desired values
• the input variables must be determine
Problem for desired output
Course: Modeling, Simulation and Optimization for Chemical Engineering
Types of modeling equations
algebric equation with one ore more variables
Algebraic
equations (AEs)
Modelling Ordinary Differential equation with only one independent variable
differential
Equations equations (ODEs)
Partial differential equation which imposes relations between the various
partial derivatives of a multivariable function
equations (PDEs)
Course: Modeling, Simulation and Optimization for Chemical Engineering
Course: Modeling, Simulation and Optimization for Chemical Engineering
