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