CHN-302:

Engineering Analysis & Process

Modeling
Dr. Prateek Jha, Assistant Professor, Department of Chemical Engineering, IIT Roorkee
Why Modeling?
 "essentially, all models are
wrong, but some are useful“

- George Box
modelling is indispensable in certain
applications
modelling is successful in many further
applications
modelling gives precision and direction
for problem solution
 modelling enables a thorough
understanding of the system modeled
modelling prepares the way for better
design or control of a system
Objectives of this course

 Introduce the concept of modelling and simulations

 Introduction to the modeling and simulation tools and methods used in
Chemical Engineering
 Learn, through case studies, how to model chemical processes
 We will use the basics already covered in the courses on
thermodynamics, mass transfer, chemical reaction engineering,
transport phenomena, etc.
 All of them are pre-requisites for this course and will only be briefly covered
Course Information

 Lectures: Mon, Wed, Thurs, 4-5 PM

 Tutorials: Tues, 10-11 (T2), 11-12 (T1), Thurs, 10-11 (T4), 11-12 (T3)
 Instructor: Dr. Prateek Kumar Jha, office on ground floor, Chemical
Engineering Department,
 e-mail: prateekjha.iitr@gmail.com
 You are free to drop by my office when I am available or seek
appointment through email, for any course related discussion. No
phone calls, google chats, tweets, facebook messages, etc. for
ANY course related information, please
Evaluation

 4 credits (3 lectures+1 tutorial per week)

 25% MTE, 50% ETE
 Lecture notes are primary source of reference
 Attendance as required by institute rules. No relaxation will be provided by the
instructor on ANY ground (medical, sports, etc.). In previous years, attendance in
classes have had positive correlation with performance in the course.
 25% CWS based on performance in tutorials, individual/team assignments and
quizzes, individual/team projects. Exact breakup to be finalized later.
 Tutorials and projects will both supplement and complement the course material
covered in lecture
Course Overview

 This course deals with the modelling and simulation of chemical processes – both at the
system level (e.g., a chemical plant) and a subsystem level (e.g., a reactor or a distillation
column within the plant). The emphasis will be laid on the general modelling strategies
applicable to a vast range of systems but some specific case studies will also be included
or given as an assignment to students.
 At the successful completion of the course, students are expected to be able to
1. Formulate a solvable process model according to the desired objectives, which includes
the identification of a proper system or subsystem, making “good” assumptions to simplify the
model, specification of design variables, and suggesting a strategy for solution/simulation of
the process model.
2. Develop algorithms and solve process modelling problems on a computer using self-
developed codes in C/C++/MATLAB/Python and process simulation software such as Aspen
Plus. More emphasis will be laid on development of algorithms than compared to learning
any particular programming language/environment or process simulation software.
Tentative list of topics

 Introduction to Process Modeling and Simulation: Systems and subsystems, types of modelling,
modeling principles, fundamental principles of Chemical Engineering used in process modeling
 Process Representations: Block flow diagram, process flow diagram, process flow sheeting, degree of
freedom analysis
 Graph Theory in Chemical Engineering: Introduction to graph theory, finding recycle and bypass
streams, solving material and energy balances, solution of nonlinear equations using graph theory,
other advanced applications
 Introduction to Numerical Methods of Solving Equation: Solution of a system of linear or nonlinear
equations, solution of ordinary and partial differential equations
 Scaling Approach – Heat Equation, Chemical Reactors
 Modeling and simulation of evaporators, distillation columns, absorbers and strippers
 Introduction to MESH equations
 Case Studies
 Introduction to Nanoscale Simulations
 Textbook

There is no specified textbook for the course. You are strongly encouraged to take notes in class.
However, the following primary references will be used to prepare a substantial part of the lecture
material. Instructor will mention the author name of a particular reference for a particular component
of the course, if needed.
Primary references
 [Denn] Process modeling, Morton M. Denn, Longman Scientific & Technical, 1987
 [Himmelblau] Process Analysis and Simulation. Deterministic Systems, David M. Himmelblau,
Kenneth B. Bischoff, John Wiley & Sons Inc, 1968 (chapter on graph theory)
 [Frank] Modeling and Simulation in Chemical Engineering, Roger G. E. Franks, Wiley-Blackwell,
1972
 [Seader] Separation Process Principles, J. D. Seader, Ernest J. Henley, D. Keith Roper, Wiley, 2011
 [Upreti] Process Modeling and Simulation for Chemical Engineers, Simant R. Upreti, Wiley, 2017
 Textbook ….

Other references
 [Constales] Advanced Data Analysis and Modeling in Chemical Engineering, Constales, D. et al.,
Elsevier, 2017
 [Dimian] Integrated Design and Simulation of Chemical Processes, A. C. Dimian, Elsevier, 2003
 [Geankoplis] Transport Processes and Separation Process Principles (Includes Unit Operations), C. J.
Geankoplis, Prentice Hall, 2004
 [Hartmann] Analysis and Synthesis of Chemical Process Systems, K. Hartmann and Klaus Kaplick,
Elsevier Science Ltd, 1990
 [Mah] Chemical Process Structures and Information Flows (Butterworth Series in Chemical
Engineering), Richard S. H. Mah, 1990
 [Veverka] Material and Energy Balancing in the Process Industries: From Microscopic Balances
to Large Plants (Computer Aided Chemical Engineering), V.V. Veverka and F. Madron, Elsevier,
1997
Course Project

To apply the concepts covered in the course to model any of the

following:
 Crude-oil recovery using solvent
 Removal of particulates from open air
 Adhesive strength (“tack”) of commercial adhesives
 Energy efficiency of a car heating system
 Working of a nicotine patch
 Communications in a social media network
Course Project ….

 Modeling of depolymerisation reactors

 Oil-spill cleanup from seawater
 Microreactors for diagnostic applications
 Modeling of air traffic network
 Structure of termite colonies

Other project topics may be permitted by instructor provided they

fulfil the objectives of the project
Project Deliverables

Teams (2-3 students of the same tutorial batch) need to work on the following
components for their chosen system
 Understanding the key problem(s) related to the topic through review of relevant
literature (10 pts)
 Where can modelling/simulation help? It is expected that a majority of these
principles are related to or covered in Chemical Engineering curriculum. Pose a
modelling problem for this system that can be tackled using a modelling and/or
simulation tool discussed in the class. The modelling problem need not cover all
aspects of the problem and may focus on a particular aspect of the problem.
However, the selected problem should not be too trivial that it does not require a
significant effort, e.g., single-effect evaporator model for desalination of sea
water. (20 pts)
 Project Deliverables

 Simplification of process model to get an analytical solution (by derivation). (10 pts)
 Extension/generalization of the model in c) to cases requiring numerical simulation.
Develop (program) and run a simulation program for the problem definition.
OR
Perform a process simulation for the problem definition using a simulation package (e.g.,
ASPEN) (30 pts)
 Analysis of results and conclusions. How did modelling and simulation help in this
problem. Discuss advantages and shortcomings of the modelling/simulation approach
and provide an outlook for the future work. (20 pts)
 Two presentations and regular reporting to TAs. More on this during first tutorial class,
alongwith creation of teams. (10 pts)
Thanks and Welcome!