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

1. Introduction to Process Modeling and Simulation: Systems and subsystems, types of modelling, modeling principles, fundamental principles of Chemical Engineering used in process modeling

2. Process Representations: Block flow diagram, process flow diagram, process flow sheeting, degree of freedom analysis

3. 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

4. Introduction to Numerical Methods of Solving Equation: Solution of a system of linear or nonlinear equations, solution of ordinary and partial differential equations

5. Scaling Approach – Heat Equation, Chemical Reactors

6. Modeling and simulation of evaporators, distillation columns, absorbers and strippers

7. Introduction to MESH equations

8. Case Studies

9. 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

Process modeling, Morton M. Denn, Longman Scientific & Technical, 1987

Process Analysis and Simulation. Deterministic Systems, David M. Himmelblau, Kenneth B. Bischoff, John Wiley & Sons Inc, 1968 (chapter on graph theory)

Modeling and Simulation in Chemical Engineering, Roger G. E. Franks, Wiley-Blackwell, 1972

Separation Process Principles, J. D. Seader, Ernest J. Henley, D. Keith Roper, Wiley, 2011

Process Modeling and Simulation for Chemical Engineers, Simant R. Upreti, Wiley, 2017

Other references

Advanced Data Analysis and Modeling in Chemical Engineering, Constales, D. et al., Elsevier, 2017

Integrated Design and Simulation of Chemical Processes, A. C. Dimian, Elsevier, 2003

Transport Processes and Separation Process Principles (Includes Unit Operations), C. J. Geankoplis, Prentice Hall, 2004

Analysis and Synthesis of Chemical Process Systems, K. Hartmann and Klaus Kaplick, Elsevier Science Ltd, 1990

Chemical Process Structures and Information Flows (Butterworth Series in Chemical Engineering), Richard S. H. Mah, 1990

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