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 Fosbol, 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 Lindbrathen, and May?-Britt Hagg
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 Eric 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 Martinez, 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
