Chemical Engineering Process

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Chemical Engineering Process
Simulation
This page intentionally left blank
Chemical Engineering
Process Simulation

Second Edition

Edited by

Dominic C. Y. Foo
Department of Chemical and Environmental Engineering/Centre of
Excellence for Green Technologies, University of Nottingham Malaysia,
Semenyih, Selangor, Malaysia
Elsevier
Radarweg 29, PO Box 211, 1000 AE Amsterdam, Netherlands
The Boulevard, Langford Lane, Kidlington, Oxford OX5 1GB, United Kingdom
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Notices
Knowledge and best practice in this field are constantly changing. As new research and
experience broaden our understanding, changes in research methods, professional prac-
tices, or medical treatment may become necessary.

Practitioners and researchers must always rely on their own experience and knowledge in
evaluating and using any information, methods, compounds, or experiments described
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and the safety of others, including parties for whom they have a professional responsibility.

To the fullest extent of the law, neither the Publisher nor the authors, contributors, or
editors, assume any liability for any injury and/or damage to persons or property as a matter
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products, instructions, or ideas contained in the material herein.

ISBN: 978-0-323-90168-0

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 Dedication

The editor and author Dominic Foo would

like to dedicate this book to his wife
Cecilia and their kids Irene, Jessica, and
Helena. He would also like to dedicate
this book to his students who join his
process simulation classes at the
University of Nottingham Malaysia.
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Contents

Contributors xvii
Acknowledgments xix
How to use this book xxi

Part I
Basics of process simulation
1. Introduction to process simulation
Dominic C.Y. Foo and Rafil Elyas
1.1 Process design and simulation 4
1.2 Historical perspective for process simulation 6
1.3 Basic architectures for commercial software 7
1.4 Basic algorithms for process simulation 9
1.4.1 Sequential modular approach 9
1.4.2 Equation-oriented approach 11
1.5 Degrees of freedom analysis 11
1.6 Incorporation of process synthesis model and sequential
modular approach 15
1.6.1 Ten good habits for process simulation 20
Exercises 26
References 27
Further reading 28

2. Registration of new components

Denny K.S. Ng, Chien Hwa Chong and
Nishanth Chemmangattuvalappil
2.1 Registration of hypothetical components 29
2.1.1 Hypothetical component registration with Aspen HYSYS 30
2.1.2 Hypothetical component registration with PRO/II 30
2.2 Registration of crude oil 32
Exercise 53
References 55

vii
viii Contents

3. Physical property estimation and phase behavior

for process simulation
Rafil Elyas
3.1 Chemical engineering processes 58
3.1.1 Inlet separator 58
3.1.2 Heat exchanger 59
3.1.3 Gas compressor 59
3.2 Thermodynamic processes 60
3.2.1 Characteristic thermodynamic relationships 61
3.2.2 Maxwell relationships 62
3.3 Equations of state 63
3.3.1 The ideal gas law (c.1834) 63
3.3.2 Corrections to the ideal gas law
(cubic equations of state) 63
3.4 Liquid volumes 67
3.5 Viscosity and other properties 69
3.6 Phase equilibria 69
3.6.1 Vapor phase correction 71
3.6.2 Liquid phase corrections 72
3.6.3 Bringing it all together 74
3.7 Flash calculations 75
3.7.1 “MESH” equations 76
3.7.2 Bubble point flash 77
3.7.3 Dew point flash 77
3.7.4 Two-phase pressureetemperature flash 78
3.7.5 Other flash routines 78
3.8 Phase diagrams 79
3.8.1 Pressureetemperature diagrams of pure components
and mixtures 79
3.8.2 Retrograde behavior 83
3.9 Conclusions 84
Exercises 84
References 86

4. Simulation of recycle streams

Dominic C.Y. Foo, Siewhui Chong
and Nishanth Chemmangattuvalappil
4.1 Types of recycle streams 87
4.2 Tips in handling recycle streams 88
4.2.1 Analyze the flowsheet 88
4.2.2 Provide estimates for recycle streams 90
4.2.3 Simplify the flowsheet 90
4.2.4 Avoid overspecifying mass balance 91
4.2.5 Check for trapped material 92
4.2.6 Increase number of iterations 92
 Contents ix

4.3 Recycle convergence and acceleration techniques 93

Exercises 99
References 100
Further reading 100

Part II
UniSim design
5. Basics of process simulation with UniSim design
Dominic C.Y. Foo
5.1 Example on n-octane production 103
5.2 Stage 1: basic simulation setup 104
5.3 Stage 2: modeling of reactor 108
5.4 Stage 3: modeling of separation unit 112
5.5 Stage 4: modeling of recycle system 113
5.5.1 Material recycle system 114
5.5.2 Energy recycle system 117
5.6 Conclusions 121
Exercises 121
References 124

6. Design and simulation of distillation processes

Nishanth Chemmangattuvalappil and Jia Wen Chong
6.1 Fundamentals of distillation calculations 125
6.2 Distillation column simulation 127
6.3 Debutanizer example 128
6.3.1 Setting up the problem 128
6.3.2 Operating pressure selection 130
6.3.3 Effect of pressure on relative volatility 130
6.3.4 Effect of pressure on utility selection 131
6.4 Preliminary design using short cut distillation 132
6.5 Rigorous distillation column design 133
6.6 Conclusions 137
Exercises 137
References 138

7. Modeling and optimization of separation and heating

medium systems for offshore platform
Dominic C.Y. Foo, Raymond E.H. Ooi and Pitchaimuthu Diban
7.1 Oil and gas processing facility for offshore platform 139
7.2 Modeling of oil and gas processing facilities 140
7.3 Process optimization of heating medium systems 145
7.4 Heat exchanger design consideration 149
Exercises 152
References 154
x Contents

Part III
Symmetry
8. Basics of process simulation with Symmetry
Nurain Shakina Roslizam, Abdul Rahim Norman,
Shahrul Azman Abidin and Zulfan Adi Putra
8.1 Example on n-octane production 157
8.2 Establishing the thermodynamic model 157
8.3 Process modeling 159
8.3.1 Defining reactor inlet feed streams 160
8.3.2 Modeling of reactor 161
8.3.3 Modeling of separation units 163
8.3.4 Modeling of recycle systems 168
8.4 Conclusions 180
Exercises 180
Reference 180

9. Process modeling and analysis of a natural gas

dehydration process using tri-ethylene glycol
(TEG) via Symmetry
Siti Nurfaqihah Azhari, Noorhidayah Bt Hussein and
Zulfan Adi Putra
9.1 Introduction 181
9.2 Process description 182
9.3 Process simulation 183
9.3.1 Thermodynamic model and feed stream specification 183
9.3.2 Base case simulation 184
9.4 Dew point evaluation with Case Study tool 186
9.5 Process improvement with optimizer 191
9.6 Conclusions 199
Exercises 199
References 199

Part IV
SuperPro designer
10. Basics of batch process simulation with
SuperPro Designer
Dominic C.Y. Foo
10.1 Basic steps for batch process simulation 203
10.2 Case study on biochemical production 204
10.3 Basic simulation setup 204
 Contents xi

10.4 Setting for vessel procedure 206

10.4.1 Spray drying procedure 212
10.4.2 Process scheduling 214
10.4.3 Strategies for batch process debottlenecking 215
10.4.4 Economic evaluation 215
10.5 Conclusion 219
10.6 Further reading 219
Exercise 219
References 219

11. Modeling of citric acid production using

SuperPro Designer
Alexandros Koulouris
11.1 Introduction 221
11.2 Process description 223
11.2.1 Fermentation section 226
11.2.2 Isolation section 230
11.3 Model setup highlights 231
11.3.1 Material charges 231
11.3.2 Modeling the fermentation step 233
11.3.3 Modeling the cleaning operations 237
11.4 Scheduling setup 238
11.4.1 Operating in staggered mode 238
11.4.2 Operating with independent cycling 239
11.4.3 Calculating the minimum cycle time 239
11.5 Process simulation results 242
11.6 Process scheduling and debottlenecking 242
11.7 Process economics 245
11.7.1 Capital investment costs 245
11.7.2 Operating costs 246
11.7.3 Economic evaluation 247
11.8 Variability analysis 248
11.9 Conclusions 250
Exercises 251
Exercise 1: Decreasing the cycle time 251
Exercise 2: Increasing the batch size 251
Acknowledgments 252
References 252
Further reading 252

12. Design and optimization of wastewater treatment

plant (WWTP) for the poultry industry
Chien Hwa Chong, Rui Ma and Dominic C.Y. Foo
12.1 Introduction 253
12.2 Case study: poultry WWTP 254
xii Contents

12.3 Base case simulation model 256

12.4 Process optimization 262
12.5 Conclusion 266
12.6 Appendix A 266
12.7 Exercise 267
References 267

Part V
aspenONE engineering
13. Basics of process simulation with Aspen HYSYS
Nishanth Chemmangattuvalappil, Siewhui Chong and
Dominic C.Y. Foo
13.1 Example on n-octane production 271
Exercise 291
References 293

14. Process simulation and design for acetaldehyde

production
Lik Yin Ng, Jie Yi Goo, Rebecca Lim and Mijndert Van der Spek
14.1 Introduction 295
14.2 Process simulation 296
14.2.1 Simulation setup 296
14.2.2 Process flowsheeting 297
14.3 Process analysis/potential process enhancement 303
14.3.1 Energy recovery 304
14.3.2 Operating temperature of flash separator 306
14.4 Conclusion 307
Exercises 307
References 308

15. Dynamic simulation for process control with

Aspen HYSYS
Rafil Elyas
15.1 Introduction 310
15.2 Dynamic model overview 311
15.2.1 Steady-state and dynamic models 311
15.2.2 Dynamic model usage 311
15.3 Dynamic modeling concepts 312
15.3.1 Hold-up 312
15.3.2 Pressure-flow hydraulics 314
15.3.3 Dynamic model information requirements 317
15.3.4 Setting up a dynamic model in Aspen HYSYS 319
 Contents xiii

15.4 Constructing a dynamic model in HYSYS 322

15.4.1 Steady-state process modeling 323
15.4.2 Setting up dynamic parameters in the steady-state
environment 325
15.4.3 Transitioning to dynamics 333
15.5 Using a dynamic model for process control tuning 334
15.5.1 Single loop feedback control overview 335
15.5.2 Setting up the tuning scenario 336
15.5.3 Running the case studies 336
15.5.4 Other tuning strategies 338
15.6 Conclusion 340
Exercises 340
References 341
Further reading 341

16. Basics of process simulation with Aspen Plus

John Frederick D. Tapia
16.1 Example on n-octane production 343
16.1.1 Stage 1: simulation setup in properties environment 344
16.1.2 Stage 2: modeling of reactor in Simulation
environment 344
16.1.3 Stage 3: modeling of separator in Simulation
environment 348
16.1.4 Stage 4: modeling of recycling in the Simulation
environment 350
16.1.5 Stage 5: simulation of heat integration scheme 357
16.2 Summary of the n-octane simulation 359
References 360
Further readings 360

17. Design and evaluation of alternative processes for

the manufacturing of bio-jet fuel (BJF) intermediate
Bor-Yih Yu
17.1 Introduction 362
17.2 Overview 363
17.2.1 Components and physical properties 363
17.2.2 Reaction kinetics of the aldol condensation reaction 364
17.2.3 Economic evaluation and CO2 emission analysis 365
17.3 Process development 367
17.3.1 Scheme 1 367
17.3.2 Scheme 2 371
17.3.3 Scheme 3 373
17.3.4 Aldol condensation process 376
17.4 Process analysis 379
17.4.1 Economic evaluation 379
xiv Contents

17.4.2 CO2 emission analysis 381

17.4.3 Future prospects in BJF production 381
17.5 Conclusion 383
Exercise 383
Appendix 384
References 388

18. Production of diethyl carbonate from direct CO2

conversion
Bor-Yih Yu, Pei-Jhen Wu, Chang-Che Tsai and Shiang-Tai Lin
18.1 Introduction 391
18.2 Process overview 392
18.2.1 Physical properties 392
18.2.2 Reaction pathway and kinetic expression 397
18.2.3 Basis for evaluating the process economics and carbon
emission 399
18.3 The direct CO2-to-DEC process 402
18.3.1 Process development 402
18.3.2 Optimization 404
18.4 Techno-economic and CO2 emission analysis 407
18.4.1 Techno-economic analysis 407
18.4.2 CO2-emission analysis 410
18.5 Conclusions 412
Exercises 412
Appendix 413
A.1. Parameters for pure-component properties 413
A.2. Binary interaction parameters for the NRTL model 420
A.3. Parameters for Henry’s constant equation (temperature in  C) 422
Supplementary materials 423
References 423

19. Multiplatform optimization on unit operation and

process designs
Vincentius Surya Kurnia Adi
19.1 Introduction 425
19.2 Aspen Plus automation interface 427
19.3 COM objects in MATLAB 427
19.4 Aspen Simulation Workbook (ASW) 428
19.5 Multiplatform optimization 430
19.5.1 Case studyddichloro-methane solvent recovery
system 432
19.5.2 Sensitivity analysis with automation interface in
MATLAB 435
 Contents xv

19.5.3 Multiobjective and multilevel problem under

multiplatform optimization with automation
interface in MATLAB 439
19.5.4 Sensitivity analysis with automation interface
in excel using ASW 440
19.6 Conclusion 447
Exercises 447
References 448

20. Flexible design strategy for process controllability

Vincentius Surya Kurnia Adi
20.1 Introduction 449
20.2 Flexibility index model 450
20.3 Aspen Plus RCSTR module case study 454
20.4 Vertex methods for calculating FI of RCSTR 458
20.5 Aspen Plus Dynamics for RCSTR controllability
verification 462
20.6 Conclusion 467
Exercises 468
References 468

Index 469
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Contributors

Abdul Rahim Norman, PETRONAS Group Technical Solutions, Process Simulation

and Optimization, Kuala Lumpur, Malaysia
Alexandros Koulouris, Department of Food Science and Technology, International
Hellenic University, Alexander Campus Sindos-Thessaloniki, Greece
Bor-Yih Yu, Department of Chemical Engineering, National Taiwan University, Taipei,
Taiwan
Chang-Che Tsai, Department of Chemical Engineering, National Taiwan University,
Taipei, Taiwan
Chien Hwa Chong, Department of Chemical and Environmental Engineering, Uni-
versity of Nottingham Malaysia, Semenyih, Selangor, Malaysia
Denny K.S. Ng, Heriot-Watt University Malaysia, Putrajaya, Malaysia
Dominic C.Y. Foo, Department of Chemical and Environmental Engineering/Centre of
Excellence for Green Technologies, University of Nottingham Malaysia, Semenyih,
Selangor, Malaysia
Jia Wen Chong, University of Nottingham Malaysia, Semenyih, Selangor, Malaysia
Jie Yi Goo, Heriot-Watt University Malaysia, Putrajaya, Wilayah Persekutuan Putra-
jaya, Malaysia
John Frederick D. Tapia, De La Salle University, Manila, Philippines
Lik Yin Ng, Department of Chemical and Petroleum Engineering, Faculty of Engi-
neering, Technology and Built Environment, UCSI University, UCSI Heights,
Cheras, Kuala Lumpur, Malaysia
Mijndert Van der Spek, Heiort-Watt University, Edinburgh, United Kingdom
Nishanth Chemmangattuvalappil, University of Nottingham Malaysia, Semenyih,
Selangor, Malaysia
Noorhidayah Bt Hussein, PETRONAS Group Technical Solutions, Process Simula-
tion and Optimization, Kuala Lumpur, Malaysia
Nurain Shakina Roslizam, PETRONAS Group Technical Solutions, Process Simu-
lation and Optimization, Kuala Lumpur, Malaysia
Pei-Jhen Wu, Department of Chemical Engineering, National Taiwan University of
Science and Technology, Taipei, Taiwan
Pitchaimuthu Diban, Pand.ai Pte Ltd, Singapore
Rafil Elyas, East One-Zero-One Sdn Bhd, Shah Alam, Selangor, Malaysia

xvii
xviii Contributors

Raymond E.H. Ooi, University of Nottingham Malaysia, Semenyih, Selangor,

Malaysia
Rebecca Lim, Heriot-Watt University Dubai, Dubai Knowledge Park, Dubai, United
Arab Emirates
Rui Ma, Department of Chemical and Environmental Engineering, University of
Nottingham Malaysia, Semenyih, Selangor, Malaysia
Shahrul Azman Abidin, PETRONAS Group Technical Solutions, Process Simulation
and Optimization, Kuala Lumpur, Malaysia
Shiang-Tai Lin, Department of Chemical Engineering, National Taiwan University,
Taipei, Taiwan
Siewhui Chong, University of Nottingham Malaysia, Semenyih, Selangor, Malaysia;
Xodus group, Perth, Australia
Siti Nurfaqihah Azhari, PETRONAS Group Technical Solutions, Process Simulation
and Optimization, Kuala Lumpur, Malaysia
Vincentius Surya Kurnia Adi, Department of Chemical Engineering, National Chung
Hsing University, Taichung, Taiwan
Zulfan Adi Putra, PETRONAS Group Technical Solutions, Process Simulation and
Optimization, Kuala Lumpur, Malaysia
Acknowledgments

Dominic Foo would also like to acknowledge his former advisors Professor
Zainuddin Abdul Manan and Professor Ramlan Abdul Aziz for their support in
developing process simulation skillsets during his Ph.D. studies.

xix
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How to use this book

This book presents some of the most popular commercial steady-state process
simulation software in the market. It is believed that this will be a good self-
learning guide for students and working professionals in learning process
simulation software, as well as for university instructors who conduct lectures
on process simulation. Even though the chapters are interconnected, they are
mostly written independently; this allows readers to read each chapter without
having to read the preceding chapters. Note, however, that the four chapters in
Part 1 of the book serve as important guide on the various basic principles
behind all commercial simulation software, e.g., physical properties estimation
(thermodynamic models), new component registration, recycle stream simu-
lation, etc. Readers are encouraged to read these chapters before proceeding to
other parts of the book (see Fig. 1). This is particularly important for novice in
process simulation.
Parts 2e5 of the book cover four different families of commercial software
in the market, i.e., UniSim Design, Symmetry, SuperPro Designer, and
AspenONE Engineering. Each of these software has an introductory chapter
(with step-by-step guide) to allow new users in mastering the usage of the
software, before going into advanced topics. Table 1 shows the level of dif-
ficulties for all chapters in this book, in which the readers may refer to in
selecting the topic for reading.
Apart from basic simulation knowledge and the use of simulation tools in
designing various production processes (e.g., n-Octane, bio-jet fuel interme-
diate, citric acid, diethyl carbonate, etc.), several advanced topics on process
optimization (e.g., heating medium systems for offshore platform, natural gas

Part 1
Basics of Process
Simulation

Part 2 Part 3 Part 4 Part 5

UniSim Design Symmetry SuperPro Designer AspenOne
Engineering

FIGURE 1 Suggested flow in reading this book.

xxi
xxii How to use this book

TABLE 1 Level of difficulty for each chapter.

Chapters Level

Part 1dBasics of process simulation

1 Introduction to process simulation Basic

2 Registration of new components Basic

3 Physical properties estimation for process simulation Basic

4 Simulation of recycle streams Basic

Part 2dUniSim design

5 Basics of process simulation with UniSim Design Basic

6 Design and simulation of distillation processes Advanced

7 Modeling and optimization of separation and Advanced

heating medium systems for offshore platform

Part 3dSymmetry

8 Basics of process simulation with Symmetry Basic

9 Process modeling and analysis of a natural gas Advanced

dehydration process using triethylene glycol (TEG)
via Symmetry

Part 4dSuperPro designer

10 Basics of batch process simulation with SuperPro Basic

Designer

11 Modeling of citric acid production using SuperPro Advanced

Designer

12 Design and optimization of wastewater treatment Advanced

plant (WWTP) for the poultry industry

Part 5dAspenONE engineering

13 Basics of process simulation with Aspen HYSYS Basic

14 Process simulation and design of acetaldehyde Advanced

production

15 Dynamic simulation for process control with Aspen Advanced

HYSYS

16 Basics of process simulation with Aspen Plus Basic

17 Design and Evaluation of alternative processes for Advanced

the manufacturing of bio-jet fuel (BJF) intermediate
 How to use this book xxiii

TABLE 1 Level of difficulty for each chapter.dcont’d

Chapters Level

18 Production of diethyl carbonate from direct CO2 Advanced

conversion

19 Multiplatform optimization on unit operation and Advanced

process designs

20 Flexible design strategy for process controllability Advanced

dehydration) are also included in this book. Apart from steady-state modeling,
chapters on dynamic simulation and process controllability are also covered.
To assist readers in better understanding, process simulation files of
all chapters are made available on author support website, which is found
in the following URL: https://www.elsevier.com/books-and-journals/book-
companion/9780323901680. For university instructors, the solutions for
various exercises in each chapter are also made available in the password-
protected author support website: https://educate.elsevier.com/9780323901680,
in which permission to access will be granted to university instructors who
adopt the book for their lecture.
It is hoped that this book will serve as a useful guide for a good learning
experience in process simulation knowledge. Have fun in your simulation
exercises!

Dominic C.Y. Foo

updated for second edition on May 2022
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Part I

Basics of process
simulation
This page intentionally left blank
Chapter 1

Introduction to process
simulation*
Dominic C.Y. Foo1 and Rafil Elyas2
1
University of Nottingham Malaysia, Semenyih, Selangor, Malaysia; 2East One-Zero-One Sdn
Bhd, Shah Alam, Selangor, Malaysia

Chapter outline
1.1 Process design and simulation 4 1.5 Degrees of freedom analysis 11
1.2 Historical perspective for process 1.6 Incorporation of process
simulation 6 synthesis model and sequential
1.3 Basic architectures for modular approach 15
commercial software 7 1.6.1 Ten good habits for process
1.4 Basic algorithms for process simulation 20
simulation 9 Exercises 26
1.4.1 Sequential modular References 27
approach 9 Further reading 28
1.4.2 Equation-oriented
approach 11

Process simulation is the representation of a chemical process by a mathe-

matical model, which is then solved to obtain information about the perfor-
mance of the chemical process (Motard et al., 1975). It is also known as
process flowsheeting. Westerberg et al. (1979) also defined flowsheeting as the
use of computer aids to perform steady-state heat and mass balancing, sizing,
and costing calculations for a chemical process. In this chapter, some basic
information about simulation will be presented. This includes the historical
developments, basic architectures, and solving algorithms. Besides, 10 good
habits of process simulation are also provided at the end of the chapter, to
guide readers in nurturing some good practices in using process simulation
software.

*Simulation and other electronic files of this chapter are made available on a companion website;
URL: https://www.elsevier.com/books-and-journals/book-companion/9780323901680.

Chemical Engineering Process Simulation. https://doi.org/10.1016/B978-0-323-90168-0.00008-1

Copyright © 2023 Elsevier Inc. All rights reserved. 3
4 PART | I Basics of process simulation

1.1 Process design and simulation

Many regard process simulation being equivalent to process design, which is
indeed a misleading understanding. In fact, process simulation and process
synthesis are two important and interrelated elements in chemical process
design, which may be used to achieve optimum process design. The aim for
process simulation is to predict how a defined process would actually behave
under a given set of operating conditions. In other words, we aim to predict the
outputs of the process when the process flowsheet and its inputs are given
(Fig. 1.1). In the modern days, commercial process simulation software
packages are often used for such exercises.
On the other hand, when an unknown process flowsheet is to be created for
given process input and output streams, this entails the exercise on process
synthesis (Fig. 1.2). Process synthesis has been an active area of research in the
past 5 decades, with some significant achievements in specific applications,
e.g., heat recovery system, material recovery system, and reaction network
(El-Halwagi and Foo, 2014). Process synthesis and process simulation sup-
plement each other well. In most cases, once a process flowsheet is synthe-
sized, its detailed characteristics (e.g., temperature, pressure, and flowrates)

S9
S1
S4
Distillation
Reactor

S3
Process S7 Process
Boiler

S2
input output
Flash

S5
(given) (unknown)
S8
S6
Process structure and parameter
(given)

FIGURE 1.1 A process analysis problem (El-Halwagi, 2006; Foo, 2012).

Process Process
input output
(given) (given)

Process structure and parameter

(unknown)

FIGURE 1.2 A process synthesis problem (El-Halwagi, 2006; Foo, 2012).

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