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Chemical Engineering Process Simulation

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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 50 Hampshire Street, 5th Floor, Cambridge, MA 02139, United States Copyright Ó 2023 Elsevier Inc. All rights reserved.

No part of this publication may be reproduced or transmitted in any form or by any means, electronic or mechanical, including photocopying, recording, or any information storage and retrieval system, without permission in writing from the publisher. Details on how to seek permission, further information about the Publisher’s permissions policies and our arrangements with organizations such as the Copyright Clearance Center and the Copyright Licensing Agency, can be found at our website: www.elsevier.com/permissions.

This book and the individual contributions contained in it are protected under copyright by the Publisher (other than as may be noted herein).

Notices

Knowledge and best practice in this field are constantly changing. As new research and experience broaden our understanding, changes in research methods, professional practices, 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 herein. In using such information or methods they should be mindful of their own safety 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 of products liability, negligence or otherwise, or from any use or operation of any methods, products, instructions, or ideas contained in the material herein.

ISBN: 978-0-323-90168-0 For information on all Elsevier publications visit our website at https://www.elsevier.com/books-and-journals Publisher: Susan Dennis Acquisitions Editor: Anita Koch Editorial Project Manager: Judith Clarisse Punzalan Production Project Manager: Paul Prasad Chandramohan Cover Designer: Vicky Pearson Esser Typeset by TNQ Technologies

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 Acknowledgments How to use this book

xvii xix xxi

Part I Basics of process simulation 1.

Introduction to process simulation Dominic C.Y. Foo and Rafil Elyas 1.1 1.2 1.3 1.4

Process design and simulation Historical perspective for process simulation Basic architectures for commercial software Basic algorithms for process simulation 1.4.1 Sequential modular approach 1.4.2 Equation-oriented approach 1.5 Degrees of freedom analysis 1.6 Incorporation of process synthesis model and sequential modular approach 1.6.1 Ten good habits for process simulation Exercises References Further reading

2.

4 6 7 9 9 11 11 15 20 26 27 28

Registration of new components Denny K.S. Ng, Chien Hwa Chong and Nishanth Chemmangattuvalappil 2.1

Registration of hypothetical components 2.1.1 Hypothetical component registration with Aspen HYSYS 2.1.2 Hypothetical component registration with PRO/II 2.2 Registration of crude oil Exercise References

29 30 30 32 53 55

vii

viii Contents

3.

Physical property estimation and phase behavior for process simulation Rafil Elyas 3.1

Chemical engineering processes 3.1.1 Inlet separator 3.1.2 Heat exchanger 3.1.3 Gas compressor 3.2 Thermodynamic processes 3.2.1 Characteristic thermodynamic relationships 3.2.2 Maxwell relationships 3.3 Equations of state 3.3.1 The ideal gas law (c.1834) 3.3.2 Corrections to the ideal gas law (cubic equations of state) 3.4 Liquid volumes 3.5 Viscosity and other properties 3.6 Phase equilibria 3.6.1 Vapor phase correction 3.6.2 Liquid phase corrections 3.6.3 Bringing it all together 3.7 Flash calculations 3.7.1 “MESH” equations 3.7.2 Bubble point flash 3.7.3 Dew point flash 3.7.4 Two-phase pressureetemperature flash 3.7.5 Other flash routines 3.8 Phase diagrams 3.8.1 Pressureetemperature diagrams of pure components and mixtures 3.8.2 Retrograde behavior 3.9 Conclusions Exercises References

4.

58 58 59 59 60 61 62 63 63 63 67 69 69 71 72 74 75 76 77 77 78 78 79 79 83 84 84 86

Simulation of recycle streams Dominic C.Y. Foo, Siewhui Chong and Nishanth Chemmangattuvalappil 4.1 4.2

Types of recycle streams Tips in handling recycle streams 4.2.1 Analyze the flowsheet 4.2.2 Provide estimates for recycle streams 4.2.3 Simplify the flowsheet 4.2.4 Avoid overspecifying mass balance 4.2.5 Check for trapped material 4.2.6 Increase number of iterations

87 88 88 90 90 91 92 92

Contents

4.3 Recycle convergence and acceleration techniques Exercises References Further reading

ix 93 99 100 100

Part II UniSim design 5.

Basics of process simulation with UniSim design Dominic C.Y. Foo 5.1 5.2 5.3 5.4 5.5

Example on n-octane production Stage 1: basic simulation setup Stage 2: modeling of reactor Stage 3: modeling of separation unit Stage 4: modeling of recycle system 5.5.1 Material recycle system 5.5.2 Energy recycle system 5.6 Conclusions Exercises References

6.

103 104 108 112 113 114 117 121 121 124

Design and simulation of distillation processes Nishanth Chemmangattuvalappil and Jia Wen Chong 6.1 6.2 6.3

Fundamentals of distillation calculations Distillation column simulation Debutanizer example 6.3.1 Setting up the problem 6.3.2 Operating pressure selection 6.3.3 Effect of pressure on relative volatility 6.3.4 Effect of pressure on utility selection 6.4 Preliminary design using short cut distillation 6.5 Rigorous distillation column design 6.6 Conclusions Exercises References

7.

125 127 128 128 130 130 131 132 133 137 137 138

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 7.2 Modeling of oil and gas processing facilities 7.3 Process optimization of heating medium systems 7.4 Heat exchanger design consideration Exercises References

139 140 145 149 152 154

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 8.2 8.3

Example on n-octane production Establishing the thermodynamic model Process modeling 8.3.1 Defining reactor inlet feed streams 8.3.2 Modeling of reactor 8.3.3 Modeling of separation units 8.3.4 Modeling of recycle systems 8.4 Conclusions Exercises Reference

9.

157 157 159 160 161 163 168 180 180 180

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 9.2 9.3

Introduction Process description Process simulation 9.3.1 Thermodynamic model and feed stream specification 9.3.2 Base case simulation 9.4 Dew point evaluation with Case Study tool 9.5 Process improvement with optimizer 9.6 Conclusions Exercises References

181 182 183 183 184 186 191 199 199 199

Part IV SuperPro designer 10.

Basics of batch process simulation with SuperPro Designer Dominic C.Y. Foo 10.1 10.2 10.3

Basic steps for batch process simulation Case study on biochemical production Basic simulation setup

203 204 204

Contents

10.4

Setting for vessel procedure 10.4.1 Spray drying procedure 10.4.2 Process scheduling 10.4.3 Strategies for batch process debottlenecking 10.4.4 Economic evaluation 10.5 Conclusion 10.6 Further reading Exercise References

11.

xi 206 212 214 215 215 219 219 219 219

Modeling of citric acid production using SuperPro Designer Alexandros Koulouris 11.1 11.2

Introduction Process description 11.2.1 Fermentation section 11.2.2 Isolation section 11.3 Model setup highlights 11.3.1 Material charges 11.3.2 Modeling the fermentation step 11.3.3 Modeling the cleaning operations 11.4 Scheduling setup 11.4.1 Operating in staggered mode 11.4.2 Operating with independent cycling 11.4.3 Calculating the minimum cycle time 11.5 Process simulation results 11.6 Process scheduling and debottlenecking 11.7 Process economics 11.7.1 Capital investment costs 11.7.2 Operating costs 11.7.3 Economic evaluation 11.8 Variability analysis 11.9 Conclusions Exercises Exercise 1: Decreasing the cycle time Exercise 2: Increasing the batch size Acknowledgments References Further reading

12.

221 223 226 230 231 231 233 237 238 238 239 239 242 242 245 245 246 247 248 250 251 251 251 252 252 252

Design and optimization of wastewater treatment plant (WWTP) for the poultry industry Chien Hwa Chong, Rui Ma and Dominic C.Y. Foo 12.1 12.2

Introduction Case study: poultry WWTP

253 254

xii Contents 12.3 Base case simulation model 12.4 Process optimization 12.5 Conclusion 12.6 Appendix A 12.7 Exercise References

256 262 266 266 267 267

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 Exercise References

14.

271 291 293

Process simulation and design for acetaldehyde production Lik Yin Ng, Jie Yi Goo, Rebecca Lim and Mijndert Van der Spek 14.1 14.2

Introduction Process simulation 14.2.1 Simulation setup 14.2.2 Process flowsheeting 14.3 Process analysis/potential process enhancement 14.3.1 Energy recovery 14.3.2 Operating temperature of flash separator 14.4 Conclusion Exercises References

15.

295 296 296 297 303 304 306 307 307 308

Dynamic simulation for process control with Aspen HYSYS Rafil Elyas 15.1 15.2 15.3

Introduction Dynamic model overview 15.2.1 Steady-state and dynamic models 15.2.2 Dynamic model usage Dynamic modeling concepts 15.3.1 Hold-up 15.3.2 Pressure-flow hydraulics 15.3.3 Dynamic model information requirements 15.3.4 Setting up a dynamic model in Aspen HYSYS

310 311 311 311 312 312 314 317 319

Contents

15.4

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

16.

xiii 322 323 325 333 334 335 336 336 338 340 340 341 341

Basics of process simulation with Aspen Plus John Frederick D. Tapia 16.1

Example on n-octane production 16.1.1 Stage 1: simulation setup in properties environment 16.1.2 Stage 2: modeling of reactor in Simulation environment 16.1.3 Stage 3: modeling of separator in Simulation environment 16.1.4 Stage 4: modeling of recycling in the Simulation environment 16.1.5 Stage 5: simulation of heat integration scheme 16.2 Summary of the n-octane simulation References Further readings

17.

343 344 344 348 350 357 359 360 360

Design and evaluation of alternative processes for the manufacturing of bio-jet fuel (BJF) intermediate Bor-Yih Yu 17.1 17.2

Introduction Overview 17.2.1 Components and physical properties 17.2.2 Reaction kinetics of the aldol condensation reaction 17.2.3 Economic evaluation and CO2 emission analysis 17.3 Process development 17.3.1 Scheme 1 17.3.2 Scheme 2 17.3.3 Scheme 3 17.3.4 Aldol condensation process 17.4 Process analysis 17.4.1 Economic evaluation

362 363 363 364 365 367 367 371 373 376 379 379

xiv Contents 17.4.2 CO2 emission analysis 17.4.3 Future prospects in BJF production 17.5 Conclusion Exercise Appendix References

18.

381 381 383 383 384 388

Production of diethyl carbonate from direct CO2 conversion Bor-Yih Yu, Pei-Jhen Wu, Chang-Che Tsai and Shiang-Tai Lin 18.1 18.2

Introduction 391 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 19.2 19.3 19.4 19.5

Introduction Aspen Plus automation interface COM objects in MATLAB Aspen Simulation Workbook (ASW) Multiplatform optimization 19.5.1 Case studyddichloro-methane solvent recovery system 19.5.2 Sensitivity analysis with automation interface in MATLAB

425 427 427 428 430 432 435

Contents xv

19.5.3 Multiobjective and multilevel problem under multiplatform optimization with automation interface in MATLAB 19.5.4 Sensitivity analysis with automation interface in excel using ASW 19.6 Conclusion Exercises References

20.

439 440 447 447 448

Flexible design strategy for process controllability Vincentius Surya Kurnia Adi 20.1 20.2 20.3 20.4 20.5

Introduction Flexibility index model Aspen Plus RCSTR module case study Vertex methods for calculating FI of RCSTR Aspen Plus Dynamics for RCSTR controllability verification 20.6 Conclusion Exercises References Index

449 450 454 458 462 467 468 468 469

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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, University 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 Putrajaya, Malaysia John Frederick D. Tapia, De La Salle University, Manila, Philippines Lik Yin Ng, Department of Chemical and Petroleum Engineering, Faculty of Engineering, 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 Simulation and Optimization, Kuala Lumpur, Malaysia Nurain Shakina Roslizam, PETRONAS Group Technical Solutions, Process Simulation 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 selflearning 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 simulation, 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 difficulties 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 intermediate, 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 UniSim Design

Part 3 Symmetry

Part 4 SuperPro Designer

Part 5 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 heating medium systems for offshore platform

Advanced

Part 3dSymmetry 8

Basics of process simulation with Symmetry

Basic

9

Process modeling and analysis of a natural gas dehydration process using triethylene glycol (TEG) via Symmetry

Advanced

Part 4dSuperPro designer 10

Basics of batch process simulation with SuperPro Designer

Basic

11

Modeling of citric acid production using SuperPro Designer

Advanced

12

Design and optimization of wastewater treatment plant (WWTP) for the poultry industry

Advanced

Part 5dAspenONE engineering 13

Basics of process simulation with Aspen HYSYS

Basic

14

Process simulation and design of acetaldehyde production

Advanced

15

Dynamic simulation for process control with Aspen HYSYS

Advanced

16

Basics of process simulation with Aspen Plus

Basic

17

Design and Evaluation of alternative processes for the manufacturing of bio-jet fuel (BJF) intermediate

Advanced

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 conversion

Advanced

19

Multiplatform optimization on unit operation and process designs

Advanced

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/bookcompanion/9780323901680. For university instructors, the solutions for various exercises in each chapter are also made available in the passwordprotected 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