INTRODUCTION
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 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.
5. Taha Hamdy A. “Operation Research-An Introduction” Prentice Hall (Pvt) Limited.
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.
8. E. Bruce Nauman, “Chemical Reactor Design, Optimization and Scaleup”, 2002 McGraw-Hill.
9. Robbin Smith, “Chemical Process: Design and Integration,” 2005, Wiley
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Study Material for Lecture
Lecture Slides
Chapter 1 (Introduction to Modelling and
Simulation), pg. 3 - 20, Amiya K. Jana. Chemical
Process Modelling and Computer Simulation PHI Learning
(Pvt) Ltd., 2011.
Chapter 1 (Introduction to Modelling and
Simulation), pg. 1 - 16, Ashok K. Verma. Process
Modelling and Simulation in Chemical, Biochemical and
Environmental Engineering CRC Press, Taylor & Francis
Group, 2014.
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Lecture Objectives
• What is Chemical Process & its Complexity
• What is Simulation & Modelling
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
TABLE OF CONTENTS
What is Chemical Process & it Complexity
What is Simulation & Modelling
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
TABLE OF CONTENTS
What is Chemical Process & it Complexity
What is Simulation & Modelling
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
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: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
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: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
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: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Complexity of Chemical Processes
• multiscale nature of chemical
processes
• Stakeholders/Market
requirements
• Dynamic Nature / Fluctuations
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
TABLE OF CONTENTS
What is Chemical Process & it Complexity
What is Simulation & Modelling
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Definitions
Modeling and simulation
•Process Modeling: Developing mathematical representations of chemical processes.
•Simulation: Using models to predict the behavior of processes under different conditions.
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Definitions
Modeling and simulation
a discipline for developing a level of understanding of the behavior of the parts of a
system, and of the system as a whole
Model
simplified representation of a system at some particular point in time and/or space
intended to promote understanding of the real system
Process Model
comprises of a set of equations that permits us to predict the behavior of a chemical
process
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Definitions
Simulation
a mathematical model to capture the behavior of a process plant may be formulated.
Simulation is the process of analyzing a whole process or a part of it
System
typically consists of components (or elements) which are connected together in order to
facilitate the flow of information, matter or energy
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Introduction to Process Modeling and Simulation
•Classification of Models:
• Mechanistic Models: Based on fundamental physical, chemical, and thermodynamic principles (e.g.,
mass and energy balances).
• Empirical Models: Based on experimental data and statistical relationships (e.g., regression models).
• Hybrid Models: Combining mechanistic and empirical approaches.
•Simulation Approaches:
• Steady-State Simulation: Models processes assuming no change over time (e.g., chemical plants in
continuous operation).
• Dynamic Simulation: Accounts for time-dependent changes, critical for batch processes and
startup/shutdown scenarios.
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Types of Modelling 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 for
Problem desired output
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Types of Modelling 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: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Types of Models / Simulation
Steady-State
Simulation
Dynamic
Simulation
Variance in simulations
Stochastic &
Models / deterministic • formulation of the problem
Simulation
Simulation • the types of variables
Types Linear & Non
Linear • the type of equations
Discrete-Event • the solution methodology
Simulation
Molecular
Simulation
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Types of Models / Simulation
Stochastic &
Steady-State Simulation Dynamic Simulation
deterministic Simulation
• variables and • In real time variables • consider the random
parameters remain and parameters change variables and nature of
constant and do not continuously with time the phenomena
change with time • Most of the fluctuations • Random variables
• laws of conservation of are observed during change continuously in
mass, energy or startup and shutdown time
momentum are applied • inclusion of control • deterministic models do
• model equations are systems can be covered not consider random
simple since ‘time’ is not • Time parameter is variables provides
present in these considered average properties
equations
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Types of Models / Simulation
Linear & Non Linear Discrete-Event Simulation Molecular Simulation
• A linear model is an • involves discrete variables • To understand the
equation that describes a • Discrete variables are processes at the molecular
relationship between two countable in a finite amount level and their relationship
quantities that show a of time e.g. money in your with the macroscale
constant rate of change. pocket, while continuous processes, the model must
• If the rate of change is not variables would (literally) consider the effect of the
constant and some factors take forever to count. molecule on the process
are effecting it in such way • models the operation of a • simulations that consider the
that the behavior is system as a (discrete) effect of each molecule
fluctuating, it is non linear sequence of events in time • Helpful in studying the
• Each event occurs at a nanoscale
particular instant in time
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Applications of Modelling & Simulation
Process
Synthesis
Equipment
Design
Retrofitting
Process
Simulation Design
Applications Process
Operation
Process
Control
Process Safety
Personnel
Training
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Importance in Chemical Engineering
Process Understanding:
Develop insights into complex processes without physical testing.
Predict outcomes of varying operating conditions.
Cost and Time Savings:
Replace costly experimental setups with virtual testing.
Minimize trial-and-error approaches in design and optimization.
Safety and Risk Management:
Test hazardous scenarios without physical risks.
Evaluate emergency responses virtually.
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Cont.
Process Design and Optimization:
Aid in equipment sizing and scale-up.
Identify bottlenecks and optimize resource utilization.
Sustainability and Innovation:
Develop energy-efficient and environmentally friendly processes.
Evaluate the integration of renewable resources.
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Importance in Chemical Engineering
Case-Specific Benefits:
For Research & Development:
Model new processes to reduce time-to-market for innovative solutions.
For Education:
Simulators help students understand complex concepts without needing expensive lab setups.
Quantitative Examples:
Energy savings: Model-based optimization in distillation processes has reduced energy consumption by 30%
in some cases.
Safety improvements: Simulating pressure relief systems prevents catastrophic equipment failure.
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Industrial Examples of Process Modeling and
Simulation
Oil and Gas Industry:
•Example: Optimizing liquefied natural gas (LNG) production processes.
•Objective: Ensure process efficiency while maintaining sub-zero temperatures for gas liquefaction.
•Software Used: Aspen HYSYS, UniSim Design.
•Impact: Increased throughput by 15% while reducing CO₂ emissions.
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Cont.
Food and Beverage Industry:
•Example: Spray drying in powdered milk production.
•Objective: Achieve uniform particle size and minimize energy consumption.
•Software Used: COMSOL Multiphysics.
•Impact: Enhanced product quality and lower operational costs.
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Cont.
Polymers and Plastics:
•Example: Polymer extrusion and injection molding.
•Objective: Reduce defects in polymer products (e.g., warping, shrinkage).
•Software Used: Moldflow, OpenFOAM.
•Impact: Improved product reliability and reduced material waste.
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Tools and Software in Process Simulation
Comparison Chart:
Software Application Areas Strengths Weaknesses
Steady-state chemical Limited for dynamic
Aspen Plus User-friendly, vast library
processes systems
Oil & gas, refining, and Dynamic modeling
Aspen HYSYS Higher cost
energy capabilities
General-purpose Requires advanced
MATLAB Versatile, customizable
modeling programming skills
CFD simulations (fluid High accuracy, advanced Computationally
ANSYS Fluent
flow, heat) visualization expensive
Advanced process Highly detailed, dynamic
gPROMS Steep learning curve
systems optimization
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation
Challenges and Limitations
Key Issues in Model Development:
Inaccurate physical property data.
Over fitting in empirical models.
Excessive simplification leading to poor predictions.
Mitigation Strategies:
Use reliable databases (e.g., NIST Chemistry WebBook).
Validate models using experimental or historical plant data.
Course: Process Modeling and Simulation | Lecture: Introduction to Modelling and Simulation