Table Of ContentIntroduction to Software
for Chemical Engineers
ANSYS® CFX®, ANSYS® Fluent®, ANSYS® Multiphysics™, ANSYS® Polyflow®
and ANSYS® CFD-Post™ are trademarks and registered trademarks of ANSYS,
Inc. Aspen Plus® and Aspen-Hysys® are registered trademarks of Aspen Technology,
Inc. AVS/Express™ is a trademark of Advanced Visual Systems, Inc. AVL FIRE® is
a registered trademark of AVL List GmbH. Autodesk® AutoCAD® and Autodesk®
Inventor® are registered trademarks of Autodesk, Inc. CATIA® is a registered
trademark of Dassault Systèmes SA. COMSOL® and COMSOL Multiphysics®
are registered trademarks of COMSOL AB. EnSight® is a registered trademark of
Computational Engineering International, Inc. FLOW-3D® is a registered trade-
mark of Flow Science, Inc. Java® is a registered trademark of Sun Microsystems,
Inc. MATLAB® and Simulink® are registered trademarks of The MathWorks, Inc.
and are 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 soft-
ware or related products does not constitute endorsement or sponsorship by The
Math Works of a particular pedagogical approach or particular use of the MATLAB
software. OpenFOAM® is registered trademarks of ESI Group. Pointwise® is a
registered trademark of Pointwise, Inc. PTC® Creo® is a registered trademark of
PTC, Inc. SolidWorks® is a registered trademark of Dassault Systèmes SolidWorks
Corp. SpaceClaim® is a registered trademark of SpaceClaim Corp. STAR-CD® and
STAR-CCM+® are registered trademarks of CD-adapco. Tecplot 360™ is a trade-
mark of Tecplot, Inc.CHEMCAD® is a resgistered trademark of Chemstations Inc.
PTC MATHCAD® is registered trademark of PTC®. MICROSOFT EXCEL® is a
registered trademark of Microsoft and the screen shots are reprinted with permis-
sion from Microsoft. gPROMS ModelBuilder® is registered trademark of Process
Systems Enterprise. General Algebraic Modeling System (GAMS)® is a regis-
tered trademark GAMS Development Corp. AIMMS® is a registered trademark of
AIMMS The modeling system. EDEM® is a registered trademark of DEM Solutions.
LINGO® is a registered trademark of LINDO Systems. Python is a registered trade-
mark of The Python Software Foundation (PSF) that is a 501(c)(3) non-profit cor-
poration that holds the intellectual property rights behind the Python programming
language. EES® is a registered trademark of F-Chart Software. R® is a registered
trademark of The R Foundation.
Introduction to Software
for Chemical Engineers
Second Edition
Edited by
Mariano Martín Martín
CRC Press
Taylor & Francis Group
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Boca Raton, FL 33487-2742
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Library of Congress Cataloging-in-Publication Data
Names: Martín, Mariano Martín, editor.
Title: Introduction to software for chemical engineers / [edited by] Mariano
Martín Martín.
Description: Second edition. | Boca Raton, FL: CRC Press/Taylor & Francis
Group, 2018. | Includes bibliographical references and index.
Identifiers: LCCN 2018061322| ISBN 9781138324220 (hardback: acid-free paper) |
ISBN 9781138324213 (pbk.: acid-free paper) | ISBN 9780429451010 (ebook)
Subjects: LCSH: Chemical engineering–Computer programs. | Chemical engineering—Data
processing.
Classification: LCC TP184 .I595 2018 | DDC 660.0285—dc23
LC record available at https://lccn.loc.gov/2018061322
Visit the Taylor & Francis Web site at
http://www.taylorandfrancis.com
and the CRC Press Web site at
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Contents
Preface.......................................................................................................................ix
Editor Biography .......................................................................................................xi
Contributors ...........................................................................................................xiii
SECTION I Modeling and Simulation in
the Chemical Engineering CV
and its Application to Industry
Chapter 1 Modeling, Simulation, and Optimization in the Chemical
Engineering Curriculum ......................................................................3
Mariano Martín, Ignacio E. Grossmann
Chapter 2 Modeling, Simulation, and Optimization in the Process and
Commodities Industries .....................................................................13
Iiro Harjunkoski, Mariano Martín
SECTION II General Tools
Chapter 3 EXCEL® for Chemical Engineering ..................................................27
Mariano Martín, Luis Martín de Juan
Chapter 4 MATLAB® for Chemical Engineering ..............................................93
Mariano Martín, Luis Martín de Juan
Chapter 5 PTC Mathcad® for Chemical Engineering .......................................153
Kristen A. Severson, Alberto Martínez, and Mariano Martín
Chapter 6 Python for Chemical Engineering ....................................................185
Edgar Martín Hernández, Mariano Martín
Chapter 7 Data Analysis for Chemical Engineers: Introduction to R ..............221
Emilio D íaz-Bejarano, Victor Francia, and Francesco Coletti
v
vi Contents
SECTION III Detailed Equipment Design
and Analysis
Chapter 8 Computational Fluid Dynamics and Multiphysics ...........................253
Bostjan Hari, Borja Hernández, and Mariano Martín
Chapter 9 Discrete Element Method Applications in
Process Engineering .........................................................................333
Ali Hassanpour, Massih Pasha, and
Mohammadreza Alizadeh Behjani
SECTION IV Process Simulation
Chapter 10 Introduction to gPROMS® for Chemical Engineering .....................373
Carlos Amador, Mariano Martín, Laura Bueno
Chapter 11 EES® for Chemical Engineering ......................................................461
Ángel L. Villanueva Perales
Chapter 12 Modular Process Simulators ............................................................497
Rubén Ruiz-Femenía, César Ramírez-Márquez,
Luis G. Hernández-Pérez, José A. Caballero,
Mariano Martín, José M. Ponce Ortega, and Juan Gabriel Segovia
SECTION V Process Design & Optimization
Chapter 13 Algebraic Modeling and Optimization ............................................589
Ricardo M. Lima, Ignacio E. Grossmann
Chapter 14 Use of GAMS for Optimal Process Synthesis and Operation .........613
Antonio Sánchez, Mariano Martín
Chapter 15 AIMMS for Scheduling of Chemical Plants ....................................651
Edwin Zondervan, Martijn A.H. van Elzakker
468
Contents vii
Chapter 16 Plant Location: Supply Chain Management .....................................669
Gonzalo Guillén-Gosálbez, Fengqi You
Chapter 17 Dynamic Optimization in Process Systems .....................................681
Marí a Soledad Dí az, Lorenz T. Biegler
Chapter 18 Optimization in Chemical and
Biological Engineering using Julia...................................................713
Jordan Jalving, Victor M. Zavala
Chapter 19 Fast Deployment of Optimization Applications Using
SolverStudio .....................................................................................733
Qi Zhang, W. Alex Marvin
Chapter 20 Use of Lingo for Product Design ......................................................743
Salvador I. Pérez-Uresti, Lidia S. Guerras, Mariano Martín,
and Arturo Jiménez Gutiérrez
Index ......................................................................................................................759
Preface
The field of Chemical Engineering and its link to Computer Science through the
use of software packages is in constant evolution. New engineers have at their
disposal a large number of tools to tackle their everyday problems. In the second
edition of this book we have included several additional packages to the already
wide spectrum in order to provide a better overview of the software tools at hand.
This book is inspired by the difficulties in introducing during class hours the use
of different software and the need for a textbook that is more user friendly than
instruction manuals while at the same time able to address typical examples within
the subjects of the Chemical Engineering curriculum. Therefore, our intention is to
provide an introduction that serves as a quick reference guide to the use of differ-
ent computer software for Chemical Engineering applications so that the students
become familiar with the capabilities. The book covers a wide range of computer
packages from general purpose ones such as MS EXCEL®; common mathemati-
cal packages such as MATLAB®, Python, R® or MATHCAD®; process simulators
such as CHEMCAD®, ASPEN PLUS®, or ASPEN-HYSYS®; equation-based mode-
ling tools such as gPROMS® and Engineering Equation Solver (ESS)®; specialized
software including computational fluid dynamics (CFD), COMSOL, and ANSYS
Fluent) or discrete element methods (DEM), codes, and optimization software such
as GAMS®, AIMMS®, LINGO®, Julia, or SolverStudio. The different packages are
introduced and applied to solve typical problems in fluid mechanics, heat and mass
transfer, mass and energy balances, unit operations, reactor engineering, and process
and equipment design and control, whose solution by hand is complex and most of
the times untractable. We do this also to show that real world problems require the
use of simulation and optimization tools. At this point, we would like to highlight
that the capabilities of the packages are only introduced; and thus more complex
problems are left for advanced users.
I would like to take the opportunity to thank the companies of the software men-
tioned above, for their kind support in the elaboration of this book; the access to
trial versions, such as Chemstations for CHEMCAD® and ANSYS Fluent; and sug-
gestions and corrections to the manuscript, such as Mathworks for MATLAB® or
Process Systems Enterprise for gPROMS®. For the images used in Chapter 8 we
would like to acknowledge COMSOL Multiphysics® from the COMSOL® Model
Gallery without any representation or warranties of any kind including, but not
limited to any implied warranties of merchantability, fitness for a particular pur-
pose or non-infringement. Furthermore, some images in Chapter 8 are made using
COMSOL Multiphysics® and are provided courtesy of COMSOL.® It is also impor-
tant to acknowledge those who introduced us in the use of computers for chemical
process calculations and analysis. Some of the problems in the book are inspired by
their teachings. Furthermore, I would like to thank the contributors since, without
their expertise and effort, the book could not have covered such a wide spectrum
of packages and topics. We also appreciate the work of colleagues for their com-
ments, and those who provided comments to the first edition: Dr. Hossein Amadian,
ix
