  # Modeling and Simulation of Chemical Process Systems

## 1st Edition

CRC Press

502 pages | 386 B/W Illus.

Hardback: 9781138568518
pub: 2018-11-15
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### Description

In this textbook, the author teaches readers how to model and simulate a unit process operation through developing mathematical model equations, solving model equations manually, and comparing results with those simulated through software. It covers both lumped parameter systems and distributed parameter systems, as well as using MATLAB and Simulink to solve the system model equations for both. Simplified partial differential equations are solved using COMSOL, an effective tool to solve PDE, using the fine element method. This book includes end of chapter problems and worked examples, and summarizes reader goals at the beginning of each chapter.

Chapter 1: Introduction

Learning objectives

1.0 Background

1.1 Mathematical models

1. Why studying process modeling and simulation?

1.3 Terminology of process modeling and simulation

1.3.1 State variables and state equations

1.3.3 Lumped versus distributed parameters

1.3.4 Model verification

1.3.5 Model validation

1. The Steps for building a mathematical model
2. Fundamental balance equations

1.5.1 Material balance

1.5.1.1 Total and Component Balances

1.5.1.2 Material balance on individual components

1.5.2 Energy balance

1.5.3 Momentum balance

1.6 Process Classification

1.6.1 Continuous processes

1. Batch process
2. Semibatch Process

1. Types of Balances
2. Procedure of mass balance

1.8.1 Microscopic balance

1.8.2 Macroscopic balance

1.9 Transport rates

1.9.1 Mass Transport

1.9.2 Momentum transport

1.9.3 Energy transport

1.9 Thermodynamic relations

1.10 Phase Equilibrium

1.10.1 Flash calculations

1.11 Chemical kinetics

1. Process control

1.13 Number Degree of freedom

1.14 Model solution

1.15 Model evaluation

Problems

References

Chapter 2: Lumped Parameter Systems

Learning objectives:

2.1 Introduction

2.2 Model encountered material balances only

2.2.1 Material balance without reactions

2.2.2 Material balance for chemical reactors

2.2.3 Gas phase reaction in a pressurized reactor

2.2.4 Reaction with Mass Transfer

2.3 Energy balance

Problems

References

Chapter 3: Theory and applications of distributed systems

Learning Objectives:

3.1 Introduction

3.2 Mass transport

3.2.2 Component continuity equation

3.2.2.1 Component mass continuity equation

3.2.2.2 Component molar continuity equation

3.3 Fluid dynamics

3.4 Energy transport

3.4.1 Energy transport in cartesian coordinates

3.4.2 Conversion between the coordinates

3.5 Summary of Equations of change

3.5.1 Equations of change in cartesian coordinates

3.5.2 Equations of change in Cylindrical coordinates

3.5.3 Equations of change in Spherical coordinates

3.6 Applications of the equations of change

Problems

References

Chapter 4: Computational Fluid Dynamics

Learning objectives:

4.1 Introduction

4.2 Equations of motion

4.2.1 Cartesian coordinate

4.2.2 Cylindrical coordinates

4.2.3 Spherical coordinates

4.2.4 Solving procedure

4.3 Fluid dynamic systems

4.3.1 Velocity profile in a triangular duct

4.3.2 Fluid flow in a nuzzle

4.3.3 Fluid flow past a stationary sphere

4.3.4 Incompressible fluid flows past a solid flat plate

4.4 Application to fluid dynamics

Problems

References

Chapter 5: Mass transport of distributed systems

Learning objectives.

5.1 Introduction

5.2 Diffusion of gas through membrane tube

5.3 Mass transfer with chemical reaction

5.4 Plug Flow Reactor

5.5 Diffusion of gas in solid

5.6 Diffusion with chemical reaction

5.7 Leaching of solute form solid particles

5.8 Applied examples

Problems

References

Chapter 6: Heat transfer distributed parameter systems

Learning objectives

6.1 Introduction

6.1.1 Equations of Energy

6.2 Heat Transfer from a Fin

6.4 Heat transfer in a non-Isothermal Plug-Flow reactor

6.5 Temperature profile across a composite plane wall

6.6 Applied examples

Problems

References

Chapter 7: Case Studies

Learning Objectives

7.1 Membrane reactors

1. Equilibrium conversion

7.1.2 Numerical solution of equilibrium conversion

7.1.3 Numerical solution in case of hydrogen permeation

7.1.4 Variable feed concentration

7.1.5 Effect of membrane thickness

References

1. Absorption of Carbon dioxide from flue gas
2. 7.2.1 Capture of carbon dioxide using fresh water

7.2.1.1 Model equations

7.2.1.2 Comsol Simulation

7.2.2 Capture of using aqueous sodium hydroxide

7.2.2.1 Model equations

7.2.2.2 Comsol Simulation

References

3. Packed bed reactors

7.3.1 Isothermal packed bed reactor

7.3.1.1 Model development

7.3.1.2 Comsol simulation

References

7.4 Fluid flow of two immiscible liquids

7.4.1 Model development

7.4.2 Comsol Simulation

References

1. 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 line

7.8 Maxwell-Stefan diffusion

7.8.1 Hydrogen production

References

Chapter 8: Computing Solutions of Ordinary Differential Equations

Learning objectives

8.1 Introduction

8.2 Numerical solution of single ordinary equation

8.2.1 Euler Method

8.2.2 Modified Euler’s Method

8.2.3 Midpoint Method

8.2.4 Heun’s Predictor Corrector Method

8.2.5 Runge-Kutta Method

8.2.5.1 Second Order Runge-Kutta

8.2.5.2 Third Order Runge-Kutta (RK3)

8.2.5.3 Fourth Order Runge-Kutta

8.3 Simultaneous Systems of first order Differential Equations

Problems

References

Chapter 9: Higher Order Differential Equations

Learning objectives

9.1 Introduction

9.2 Initial and boundary value problems

9.3 Shooting method

9.4 Simultaneous ordinary differential equation

9.5 Solving high order differential equation using Comsol

Problems

References