Modeling and Simulation of Chemical Process Systems

Nayef Ghasem is Professor of Chemical Engineering at the United Arab Emirates University, Al Ain, United Arab Emirates. He earned both BSc and MSc degrees from the Middle East Technical University, Ankara (Turkey), and earned his PhD from the University of Salford, Greater Manchester (UK). He teaches chemical process principles, natural gas processing, and process modeling and simulation as undergraduate courses along with other courses in chemical engineering. Previously, he taught these courses at the University of Malaya, Kuala Lumpur, Malaysia. He has published more than 50 journal papers, primarily in the areas of modeling and simulation, bifurcation theory, gas–liquid separation using membrane contactor, and fabrication of polymeric hollow fiber membranes. He has also authored 2 books, Computer Methods in Chemical Engineering and Principles of Chemical Engineering Processes: Material and Energy Balances, Second Edition, published by CRC Press. Prof. Ghasem is a senior member of American Institute of Chemical Engineers.

• Chapter 1: IntroductionLearning objectives1.0 Background 1.1 Mathematical models Why studying process modeling and simulation? 1.3 Terminology of process modeling and simulation1.3.1 State variables and state equations1.3.2 Steady state and transient 1.3.3 Lumped versus distributed parameters1.3.4 Model verification 1.3.5 Model validation The Steps for building a mathematical model Fundamental balance equations 1.5.1 Material balance1.5.1.1 Total and Component Balances1.5.1.2 Material balance on individual components 1.5.2 Energy balance1.5.3 Momentum balance1.6 Process Classification 1.6.1 Continuous processes Batch process Semibatch Process Types of Balances Procedure of mass balance 1.8.1 Microscopic balance1.8.2 Macroscopic balance1.9 Transport rates1.9.1 Mass Transport1.9.2 Momentum transport1.9.3 Energy transport1.9 Thermodynamic relations1.10 Phase Equilibrium1.10.1 Flash calculations 1.11 Chemical kinetics Process control 1.13 Number Degree of freedom 1.14 Model solution1.15 Model evaluation ProblemsReferencesChapter 2: Lumped Parameter SystemsLearning objectives:2.1 Introduction2.2 Model encountered material balances only2.2.1 Material balance without reactions2.2.2 Material balance for chemical reactors 2.2.3 Gas phase reaction in a pressurized reactor2.2.4 Reaction with Mass Transfer2.3 Energy balanceProblems References Chapter 3: Theory and applications of distributed systemsLearning Objectives:3.1 Introduction3.2 Mass transport 3.2.2 Component continuity equation3.2.2.1 Component mass continuity equation3.2.2.2 Component molar continuity equation3.3 Fluid dynamics 3.4 Energy transport 3.4.1 Energy transport in cartesian coordinates 3.4.2 Conversion between the coordinates3.5 Summary of Equations of change 3.5.1 Equations of change in cartesian coordinates3.5.2 Equations of change in Cylindrical coordinates3.5.3 Equations of change in Spherical coordinates3.6 Applications of the equations of changeProblemsReferences Chapter 4: Computational Fluid DynamicsLearning objectives:4.1 Introduction 4.2 Equations of motion 4.2.1 Cartesian coordinate4.2.2 Cylindrical coordinates4.2.3 Spherical coordinates4.2.4 Solving procedure 4.3 Fluid dynamic systems 4.3.1 Velocity profile in a triangular duct4.3.2 Fluid flow in a nuzzle4.3.3 Fluid flow past a stationary sphere4.3.4 Incompressible fluid flows past a solid flat plate 4.4 Application to fluid dynamicsProblems ReferencesChapter 5: Mass transport of distributed systemsLearning objectives. 5.1 Introduction5.2 Diffusion of gas through membrane tube5.3 Mass transfer with chemical reaction5.4 Plug Flow Reactor5.5 Diffusion of gas in solid5.6 Diffusion with chemical reaction5.7 Leaching of solute form solid particles 5.8 Applied examples ProblemsReferencesChapter 6: Heat transfer distributed parameter systems Learning objectives6.1 Introduction 6.1.1 Equations of Energy 6.2 Heat Transfer from a Fin6.3 Radial temperature gradients in an annular chemical reactor6.4 Heat transfer in a non-Isothermal Plug-Flow reactor6.5 Temperature profile across a composite plane wall6.6 Applied examples ProblemsReferencesChapter 7: Case StudiesLearning Objectives7.1 Membrane reactors Equilibrium conversion 7.1.2 Numerical solution of equilibrium conversion7.1.3 Numerical solution in case of hydrogen permeation7.1.4 Variable feed concentration 7.1.5 Effect of membrane thickness References Absorption of Carbon dioxide from flue gas 7.2.1 Capture of carbon dioxide using fresh water7.2.1.1 Model equations 7.2.1.2 Comsol Simulation7.2.2 Capture of using aqueous sodium hydroxide7.2.2.1 Model equations7.2.2.2 Comsol SimulationReferences Packed bed reactors 7.3.1 Isothermal packed bed reactor 7.3.1.1 Model development 7.3.1.2 Comsol simulation 7.3.2 Adiabatic packed bed reactorReferences7.4 Fluid flow of two immiscible liquids7.4.1 Model development 7.4.2 Comsol Simulation References Production of propylene glycol in adiabatic tubular reactor 7.5.1 Model development 7.5.2 Comsol simulation References 7.6 Coupling of fluid and heat transfer (Multiphysics) 7.7 Unsteady diffusion of contaminated source from the skin of pipe line7.8 Maxwell-Stefan diffusion 7.8.1 Hydrogen productionReferencesChapter 8: Computing Solutions of Ordinary Differential EquationsLearning objectives8.1 Introduction8.2 Numerical solution of single ordinary equation 8.2.1 Euler Method8.2.2 Modified Euler’s Method8.2.3 Midpoint Method8.2.4 Heun’s Predictor Corrector Method8.2.5 Runge-Kutta Method8.2.5.1 Second Order Runge-Kutta8.2.5.2 Third Order Runge-Kutta (RK3)8.2.5.3 Fourth Order Runge-Kutta8.3 Simultaneous Systems of first order Differential EquationsProblems ReferencesChapter 9: Higher Order Differential EquationsLearning objectives9.1 Introduction 9.2 Initial and boundary value problems9.3 Shooting method 9.4 Simultaneous ordinary differential equation 9.5 Solving high order differential equation using ComsolProblemsReferences