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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 Sim