About the Editors xvii

List of Contributors xix

Preface xxvii

Section 1 Modelling and Design of Materials 1

1 The Development of a Molecular Systems Engineering Approach to the Design of Carbon-capture Solvents 3
Edward Graham, Smitha Gopinath, Esther Forte, George Jackson, Amparo Galindo, and Claire S. Adjiman

1.1 Introduction 3

1.2 Predictive Thermodynamic Models for the Integrated Molecular and Process Design of Physical Absorption Processes 6

1.3 Describing Chemical Equilibria with SAFT 16

1.4 Integrated Computer-aided Molecular and Process Design using SAFT 24

1.5 Conclusions 29

List of Abbreviations 30

Acknowledgments 31

References 31

2 Methods and Modelling for Post-combustion CO₂ Capture 43
Philip Fosbøl, Nicolas von Solms, Arne Gladis, Kaj Thomsen, and Georgios M. Kontogeorgis

2.1 Introduction to Post-combustion CO₂ Capture: The Role of Solvents and Some Engineering Challenges 43

2.2 Extended UNIQUAC: A Successful Thermodynamic Model for CCS Applications 49

2.3 CO₂ Capture using Alkanolamines: Thermodynamics and Design 60

2.4 CO₂ Capture using Ammonia: Thermodynamics and Design 61

2.5 New Solvents: Enzymes, Hydrates, Phase Change Solvents 62

2.6 Pilot Plant Studies: Measurements and Modelling 69

2.7 Conclusions and Future Perspectives 69

List of Abbreviations 74

Acknowledgements 74

References 74

3 Molecular Simulation Methods for CO₂ Capture and Gas Separation with Emphasis on Ionic Liquids 79
Niki Vergadou, Eleni Androulaki, and Ioannis G. Economou

3.1 Introduction 79

3.2 Molecular Simulation Methods for Property Calculations 83

3.3 Force Fields 85

3.4 Results and Discussion: The Case of the IOLICAP Project 87

3.5 Future Outlook 101

List of Abbreviations 102

Acknowledgments 103

References 103

4 Thermodynamics of Aqueous Methyldiethanolamine/Piperazine for CO₂ Capture 113
Peter T. Frailie, Jorge M. Plaza, and Gary T. Rochelle

4.1 Introduction 113

4.2 Model Description 114

4.3 Sequential Regression Methodology 115

4.4 Model Regression 115

4.5 Conclusions 134

List of Abbreviations 134

Acknowledgements 134

References 135

5 Kinetics of Aqueous Methyldiethanolamine/Piperazine for CO₂ Capture 137
Peter T. Frailie and Gary T. Rochelle

5.1 Introduction 137

5.2 Methodology 138

5.3 Results 143

5.4 Conclusions 150

List of Abbreviations 151

Acknowledgements 151

References 151

6 Uncertainties in Modelling the Environmental Impact of Solvent Loss through Degradation for Amine Screening Purposes in Post-combustion CO₂ Capture 153
Sara Badr, Stavros Papadokonstantakis, Robert Bennett, Graeme Puxty, and Konrad Hungerbuehler

6.1 Introduction 153

6.2 Oxidative Degradation 156

6.3 Environmental Impacts of Solvent Production 165

6.4 Conclusions and Outlook 167

List of Abbreviations 168

References 169

7 Computer-aided Molecular Design of CO₂ Capture Solvents and Mixtures 173
Athanasios I. Papadopoulos, Theodoros Zarogiannis, and Panos Seferlis

7.1 Introduction 173

7.2 Overview of Associated Literature 176

7.3 Optimization-based Design and Selection Approach 178

7.4 Implementation 183

7.5 Results and Discussion 187

7.6 Conclusions 196

List of Abbreviations 196

Acknowledgements 197

References 197

8 Ionic Liquid Design for Biomass-based Tri-generation System with Carbon Capture 203
Fah Keen Chong, Viknesh Andiappan, Fadwa T. Eljack, Dominic C. Y. Foo, Nishanth G. Chemmangattuvalappil, and Denny K. S. Ng

8.1 Introduction 203

8.2 Formulations to Design Ionic Liquid for BECCS 205

8.3 An Illustrative Example 212

8.4 Conclusions 221

List of Abbreviations 222

References 225

Section 2 From Materials to Process Modelling, Design and Intensification 229

9 Multi-scale Process Systems Engineering for Carbon Capture, Utilization, and Storage: A Review 231
M. M. Faruque Hasan

9.1 Introduction 231

9.2 Multi-scale Approaches for CCUS Design and Optimization 233

9.3 Hierarchical Approaches 234

9.4 Simultaneous Approaches 237

9.5 Enabling Methods, Challenges, and Research Opportunities 242

List of Abbreviations 243

References 244

10 Membrane System Design for CO₂ Capture: From Molecular Modeling to Process Simulation 249
Xuezhong He, Daniel R. Nieto, Arne Lindbråthen, and May-Britt Hägg

10.1 Introduction 249

10.2 Membranes for Gas Separation 250

10.3 Molecular Modeling of Gas Separation in Membranes 255

10.4 Process Simulation of Membranes for CO₂ Capture 260

10.5 Future Perspectives 273

List of Abbreviations 274

Acknowledgments 276

References 276

11 Post-combustion CO₂ Capture by Chemical Gas-Liquid Absorption: Solvent Selection, Process Modelling, Energy Integration and Design Methods 283
Thibaut Neveux, Yann Le Moullec, and Éric Favre

11.1 Introduction 283

11.2 Solvent Influence 284

11.3 Process Modelling 286

11.4 Process Integration 291

11.5 Design Method 300

11.6 Conclusion 306

List of Abbreviations 308

References 308

12 Innovative Computational Tools and Models for the Design, Optimization and Control of Carbon Capture Processes 311
David C. Miller, Deb Agarwal, Debangsu Bhattacharyya, Joshua Boverhof , Yang Chen, John Eslick, Jim Leek, Jinliang Ma, Priyadarshi Mahapatra, Brenda Ng, Nikolaos V. Sahinidis, Charles Tong, and Stephen E. Zitney

12.1 Overview 311

12.2 Advanced Computational Frameworks 313

12.3 Case Study: Solid Sorbent Carbon Capture System 326

12.4 Summary 335

Acknowledgment 338

List of Abbreviations 338

References 339

13 Modelling and Optimization of Pressure Swing Adsorption (PSA) Processes for Post-combustion CO₂ Capture from Flue Gas 343
George N. Nikolaidis, Eustathios S. Kikkinides, and Michael C. Georgiadis

13.1 Introduction 343

13.2 Mathematical Model Formulation 346

13.3 PSA/VSA Simulation Case Studies 352

13.4 PSA/VSA Optimization Case Study 359

13.5 Conclusions 362

List of Abbreviations 365

Acknowledgements 366

References 367

14 Joule Thomson Effect in a Two-dimensional Multi-component Radial Crossflow Hollow Fiber Membrane Applied for CO₂ Capture in Natural Gas Sweetening 371
Serene Sow Mun Lock, Kok Keong Lau, Azmi Mohd Shariff, and Yin Fong Yeong

14.1 Introduction 371

14.2 Methodology 373

14.3 Results and Discussion 384

14.4 Conclusion 393

List of Abbreviations 394

Acknowledgments 394

References 394

15 The Challenge of Reducing the Size of an Absorber Using a Rotating Packed Bed 399
Ming-Tsz Chen, David Shan Hill Wong, and Chung Sung Tan

15.1 Motivation for Size Reduction 399

15.2 Rotating Packed Bed Technology 401

15.3 Experimental Work on CO₂ Capture Using a Rotating Packed Bed 405

15.4 Modeling of CO₂ Capture using a Rotating Packed Bed 409

15.5 Design of Rotating Packed Bed Absorbers and Real Work Comparison to Regular Packed Absorbers 410

15.6 Conclusions 417

List of Abbreviations 417

References 418

Section 3 Process Operation and Control 425

16 Plantwide Design and Operation of CO₂ Capture Using Chemical Absorption 427
David Shan Hill Wong and Shi-Shang Jang

16.1 Introduction 427

16.2 The Basic Process 428

16.3 Solvent Selection 429

16.4 Energy Consumption Targets 429

16.5 Steady-state Process Modeling 431

16.6 Conceptual Process Integration 432

16.7 Column Internals 432

16.8 Dynamic Modeling 433

16.9 Plantwide Control 434

16.10 Flexible Operation 434

16.11 Water and Amine Management 435

16.12 SOx Treatment 436

16.13 Monitoring 436

16.14 Conclusions 437

List of Abbreviations 437

References 437

17 Multi-period Design of Carbon Capture Systems for Flexible Operation 447
Nial Mac Dowell and Nilay Shah

17.1 Introduction 447

17.2 Evaluation of Flexible Operation 451

17.3 Scenario Comparison 457

17.4 Conclusions 459

List of Abbreviations 460

Acknowledgements 460

References 461

18 Improved Design and Operation of Post-combustion CO₂ Capture Processes with Process Modelling 463
Adekola Lawal, Javier Rodriguez, Alfredo Ramos, Gerardo Sanchis, Mario Calado, Nouri Samsatli, Eni Oko, and Meihong Wang

18.1 Introduction 463

18.2 The gCCS Whole-chain System Modelling Environment 464

18.3 Typical Process Design Considerations in a Simulation Study 467

18.4 Safety Considerations: Anticipating Hazards 477

18.5 Process Operating Considerations 479

18.6 Conclusions 497

List of Abbreviations 498

References 498

19 Advanced Control Strategies for IGCC Plants with Membrane Reactors for CO₂ Capture 501
Fernando V. Lima, Xin He, Rishi Amrit, and Prodromos Daoutidis

19.1 Introduction 501

19.2 Modelling Approach 503

19.3 Design and Simulation Conditions 507

19.4 Model Predictive Control Strategies 508

19.5 Closed-loop Simulation Results 512

19.6 Conclusions 518

List of Abbreviations 518

Acknowledgements 519

References 519

20 An Integration Framework for CO₂ Capture Processes 523
M. Hossein Sahraei and Luis A. Ricardez-Sandoval

20.1 Introduction 523

20.2 Automation Framework and Syntax 525

20.3 CO₂ Capture Plant Model 528

20.4 Case Studies 530

20.5 Conclusions 540

List of Abbreviations 541

References 541

21 Operability Analysis in Solvent-based Post-combustion CO₂ Capture Plants 545
Theodoros Damartzis, Athanasios I. Papadopoulos, and Panos Seferlis

21.1 Introduction 545

21.2 Framework for the Analysis of Operability 548

21.3 Framework Implementation 552

21.4 Results and Discussion 556

21.5 Conclusions 566

List of Abbreviations 567

Acknowledgments 567

References 567

Section 4 Integrated Technologies 571

22 Process Systems Engineering for Optimal Design and Operation of Oxycombustion 573
Alexander Mitsos

22.1 Introduction 573

22.2 Pressurized Oxycombustion of Coal 575

22.3 Membrane-based Processes 578

22.4 Conclusions and Future Work 585

List of Abbreviations 585

Acknowledgments 585

References 586

23 Energy Integration of Processes for Solid Looping CO₂ Capture Systems 589
Pilar Lisbona, Yolanda Lara, Ana Martínez, and Luis M. Romeo

23.1 Introduction 589

23.2 Internal Integration for Energy Savings 592

23.3 External Integration for Energy Use 597

23.4 Process Symbiosis 601

23.5 Final Remarks 605

List of Abbreviations 605

References 605

24 Process Simulation of a Dual-stage Selexol Process for Pre-combustion Carbon Capture at an Integrated Gasification Combined Cycle Power Plant 609
Hyungwoong Ahn

24.1 Introduction 609

24.2 Configuration of an Absorption Process for Pre-combustion Carbon Capture 610

24.3 Solubility Model 616

24.4 Conventional Dual-stage Selexol Process 619

24.5 Unintegrated Solvent Cycle Design 624

24.6 95% Carbon Capture Efficiency 625

24.7 Conclusions 626

List of Abbreviations 627

References 627

25 Optimized Lignite-fired Power Plants with Post-combustion CO₂ Capture 629
Emmanouil K. Kakaras, Antonios K. Koumanakos, and Aggelos F. Doukelis

25.1 Introduction 629

25.2 Reducing the Energy Efficiency Penalty 630

25.3 Optimized Plants with Amine Scrubbing: Greenfield Case 631

25.4 Oxyfuel and Amine Scrubbing Hybrid CO₂ Capture 635

25.5 Conclusions 645

List of Abbreviations 645

References 645

Index 649