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Introduction to chemical engineering computing
INTRODUCTION TO
CHEMICAL ENGINEERING
COMPUTING
BRUCE A. FINLAYSON, P
H
.D.
University of Washington
Seattle, Washington
A JOHN WILEY & SONS, INC., PUBLICATION
Microsoft product screen shots reprinted with permission from Microsoft Corporation. Microsoft Excel is either
registered trademark or trademarks of Microsoft Corporation in the United States and/or other countries.
MATLAB
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is a trademark of The Math Works, Inc. and is used with permission. The Math Works does not
warrant the accuracy of the text or exercises in this book. This book’s use or discussion of MATLAB
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software or related products does not constitute endorsement or sponsorship by The Math Works of a
particular pedagogical approach or particular use of the MATLAB
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software.
FEMLAB
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is a trademark of COMSOL AB. COMSOL product screen shots reprinted with permission from
COMSOL AB.
Copyright
#
2006 by John Wiley & Sons, Inc. All rights reserved
Published by John Wiley & Sons, Inc., Hoboken, New Jersey
Published simultaneously in Canada
No part of this publication may be reproduced, stored in a retrieval system, or transmitted in any form or by any
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Library of Congress Cataloging-in-Publication Data:
Finlayson, Bruce A.
Introduction to chemical engineering computing / Bruce A. Finlayson.
p. cm.
Includes index.
ISBN-13: 978-0-471-74062-9 (cloth)
ISBN-10: 0-471-74062-4 (cloth)
1. Chemical engineering- -Data processing. I. Title.
TP184.F56 2005
660
0
.0285- -dc22
2005019351
Printed in the United States of America
10987654321
CONTENTS
Preface
xiii
1 Introduction
1
Organization,
2
Algebraic Equations,
2
Process Simulation,
2
Differential Equations,
3
Appendices,
4
2 Equations of State
5
Equations of State – Mathematical Formulation,
6
Solving Equations of State Using Excel (single equation in one unknown),
8
Solution Using ‘Goal Seek’,
8
Solution Using Solver,
9
Example of a Chemical Engineering Problem Solved Using ‘Goal Seek’,
9
Solving Equations of State Using MATLAB (single equation in one unknown),
10
Example of a Chemical Engineering Problem Solved Using MATLAB,
12
Another Example of a Chemical Engineering Problem Solved Using
MATLAB,
13
Equations of State with Aspen Plus,
16
Example,
16
Specific Volume of a Mixture,
18
Chapter Summary,
22
Problems,
22
3 Vapor–Liquid Equilibrium
25
Flash and Phase Separation,
25
v
vi
CONTENTS
Isothermal Flash – Development of Equations,
26
Example Using Excel,
28
Thermodynamic Parameters,
29
Example Using MATLAB,
30
Example Using Aspen Plus,
31
Nonideal Liquids – Test of Thermodynamic Model,
35
Chapter Summary,
37
Problems,
37
4 Chemical Reaction Equilibrium
41
Chemical Equilibrium Expression,
42
Example of Hydrogen for Fuel Cells,
43
Solution Using Excel,
44
Solution Using MATLAB
w
,
45
Chemical Equilibria with Two or More Equations,
47
Multiple Equations, Few Unknowns Using MATLAB,
48
Method
1
Using the ‘fsolve’ Command,
48
Method
2
Using the ‘fminsearch’ Function,
49
Variations in MATLAB,
50
Chemical Equilibria Using Aspen Plus,
52
Chapter Summary,
52
Problems,
52
5 Mass Balances With Recycle Streams
55
Mathematical Formulation,
56
Example Without Recycle,
58
Example With Recycle; Comparison of Sequential and Simultaneous Solution
Methods,
60
Example of Process Simulation Using Excel for Simple Mass Balances,
62
Example of Process Simulation With Excel Including Chemical Reaction
Equilibrium,
63
Example of Process Simulation With Excel Including Phase Equilibrium,
63
Did Iterations Converge?,
66
Extensions,
66
Chapter Summary,
66
Class Exercises,
67
Class Discussion,
67
Problems,
67
6 Simulation of Mass Transfer Equipment
73
Thermodynamics,
74
Example: Multicomponent Distillation With Shortcut Methods,
75
Mathematical Development,
77
Multicomponent Distillation With Rigorous Plate-to-Plate Methods,
80
Example: Packed Bed Absorption,
82
Example: Gas Plant Production Separation,
85
Chapter Summary,
87
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