Process Systems and Materials for CO Capture 2 Process Systems and Materials for CO Capture 2 Modelling, Design, Control and Integration Edited by Athanasios I. Papadopoulos Chemical Process and Energy Resources Institute (CPERI), Centre for Research and Technology Hellas (CERTH), Thermi‐Thessaloniki, Greece and Panos Seferlis Department of Mechanical Engineering, Aristotle University of Thessaloniki, Thessaloniki, Greece This edition first published 2017 © 2017 John Wiley & Sons Ltd All rights reserved. No part of this publication may be reproduced, stored in a retrieval system, or transmitted, in any form or by any means, electronic, mechanical, photocopying, recording or otherwise, except as permitted by law. Advice on how to obtain permision to reuse material from this title is available at http://www.wiley.com/go/permissions. The right of Athanasios I. Papadopoulos and Panos Seferlis to be identified as the editorial material in this work has been asserted in accordance with law. 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Further, readers should be aware that websites listed in this work may have changed or disappeared between when this works was written and when it is read. No warranty may be created or extended by any promotional statements for this work. Neither the publisher nor the author shall be liable for any damages arising herefrom. Library of Congress Cataloging‐in‐Publication Data Names: Papadopoulos, Athanasios I., 1977– editor. | Seferlis, Panagiotis, 1967– editor. Title: Process systems and Materials for CO2 capture : modelling, design, control and integration / edited by Athanasios I. Papadopoulos, Panos Seferlis. Description: First edition. | Hoboken, NJ : John Wiley & Sons, Inc., 2017. | Includes bibliographical references and index. Identifiers: LCCN 2016051990| ISBN 9781119106449 (cloth) | ISBN 9781119106425 (epub) Subjects: LCSH: Carbon sequestration. | Sequestration (Chemistry) | Carbon dioxide–Environmental aspects. | Combustion gases. | Greenhouse gas mitigation. Classification: LCC SD387.C37 M38 2017 | DDC 628.5/3–dc23 LC record available at https://lccn.loc.gov/2016051990 Cover design by Wiley Cover image: Getty and shutterstock Set in 10/12pt Warnock by SPi Global, Pondicherry, India 10 9 8 7 6 5 4 3 2 1 v Contents 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 1.2.1 An Introduction to SAFT 6 1.2.2 Group Contribution (GC) Versions of SAFT 10 1.2.3 Model Development in SAFT 12 1.2.4 SAFT Models for Physical Absorption Systems 14 1.3 Describing Chemical Equilibria with SAFT 16 1.3.1 Chemical and Physical Models of Reactions 17 1.3.2 Modelling Aqueous Mixtures of Amine Solvents and CO 21 2 1.4 Integrated Computer‐aided Molecular and Process Design using SAFT 24 1.4.1 CAMPD of Physical Absorption Systems 25 1.4.2 CAMPD of Chemical Absorption Systems 28 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 CO Capture: The Role of Solvents 2 and Some Engineering Challenges 43 2.1.1 The Complex Physical Chemistry of CO and its Mixtures 45 2 vi Contents 2.1.2 The Corrosive Nature of CO 46 2 2.1.3 Which is the Best CO Capture Method? 46 2 2.1.4 Lack of Pilot Plant Data 48 2.1.5 CO Storage 48 2 2.1.6 The Fragmentation of Science and Technology 49 2.2 Extended UNIQUAC: A Successful Thermodynamic Model for CCS Applications 49 2.2.1 Equilibrium Approach 49 2.2.2 Rate‐based Modelling 55 2.2.3 Rate‐based Model Validation 58 2.3 CO Capture using Alkanolamines: Thermodynamics and Design 60 2 2.4 CO Capture using Ammonia: Thermodynamics and Design 61 2 2.5 New Solvents: Enzymes, Hydrates, Phase Change Solvents 62 2.5.1 Enzymes in CO Capture 62 2 2.5.2 Gas Hydrates in CO Capture 66 2 2.5.3 Phase Change Solvents 68 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 CO Capture and Gas Separation 2 with Emphasis on Ionic Liquids 79 Niki Vergadou, Eleni Androulaki, and Ioannis G. Economou 3.1 Introduction 79 3.1.1 Importance of CO Capture and Gas Separation 79 2 3.1.2 Introduction to Ionic Liquids 80 3.1.3 How Do We Design Processes? 80 3.1.4 Brief Introduction to Molecular Simulation 81 3.1.5 Molecular Simulation of Ionic Liquids with Emphasis on CO Capture 2 and Gas Separation 83 3.2 Molecular Simulation Methods for Property Calculations 83 3.3 Force Fields 85 3.3.1 Force Fields for CO and Other Gases 85 2 3.3.2 Force Fields for Ionic Liquids 86 3.4 Results and Discussion: The Case of the IOLICAP Project 87 3.4.1 Brief Description of the Project 87 3.4.2 The Role of Molecular Simulation and Modeling in IOLICAP 88 3.4.3 Force Field Development and Optimization 89 3.4.4 Property Prediction for Pure ILs 92 3.4.5 Permeability and Selectivity of Ionic Liquids to Gases 98 3.4.6 Other Applications of ILs for CO Capture and Separation Technology 100 2 3.5 Future Outlook 101 List of Abbreviations 102 Acknowledgments 103 References 103 Contents vii 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 4.2.1 Equilibrium Constant Calculations in Aspen Plus® 114 4.2.2 Activity Coefficient Calculation in Aspen Plus® 114 4.3 Sequential Regression Methodology 115 4.4 Model Regression 115 4.4.1 Amine/H O 115 2 4.4.2 MDEA/H O/CO 118 2 2 4.4.3 PZ/H O/CO Regression 120 2 2 4.4.4 MDEA/PZ/H O/CO Regression 126 2 2 4.4.5 Generic MDEA/PZ Mixture 133 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 5.2.1 Hydraulic Properties 138 5.2.2 Mass Transfer Correlations 139 5.2.3 Reactions and Reaction Rate Constants 140 5.2.4 Sensitivity Analysis 142 5.3 Results 143 5.3.1 Reaction Constants and Binary Diffusivity 143 5.3.2 Sensitivity Analysis 146 5.3.3 Generic Amines 148 5.3.4 Rate‐based Stripper Modeling 149 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 6.1.1 Solvent Loss in Amine‐based PCC 155 6.1.2 Solvent Production 155 6.2 Oxidative Degradation 156 viii Contents 6.2.1 Conceptual Uncertainties in Experimental Procedures 156 6.2.2 Quantitative Uncertainties in Experimental Procedures 160 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 CO Capture Solvents 2 and Mixtures 173 Athanasios I. Papadopoulos, Theodoros Zarogiannis, and Panos Seferlis 7.1 Introduction 173 7.2 Overview of Associated Literature 176 7.2.1 Systematic Approaches 176 7.2.2 Empirical Approaches 177 7.3 Optimization‐based Design and Selection Approach 178 7.3.1 Underlying Rationale 178 7.3.2 Design of Pure Solvents 179 7.3.3 Screening of Solvent Mixtures 180 7.4 Implementation 183 7.4.1 Design and Selection of Pure Aqueous Amine Solvents 183 7.4.2 Selection of Amine Mixtures 185 7.5 Results and Discussion 187 7.5.1 Pure Solvents 187 7.5.2 Solvent Mixtures 192 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 8.1.1 Bio‐energy and Carbon Capture and Storage (BECCS) 203 8.1.2 Ionic Liquids 204 8.2 Formulations to Design Ionic Liquid for BECCS 205 8.2.1 Input–Output Modelling for Bio‐energy Production 206 8.2.2 Disjunctive Programming for Discretization of Continuous Variables 207 8.2.3 Optimal Ionic Liquid Design Formulation 208 8.3 An Illustrative Example 212 8.4 Conclusions 221 List of Abbreviations 222 References 225 Contents ix 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 9.3.1 Materials Screening 235 9.3.2 Process Simulation and Optimization 236 9.3.3 CCUS Network Optimization 237 9.4 Simultaneous Approaches 237 9.4.1 Materials Screening and Process Optimization 237 9.4.2 Materials Screening, Process Optimization, and Process Technology Selection 240 9.4.3 Multi‐scale CCUS Design: Simultaneous Materials Screening, Process Optimization, and Supply Chain Optimization 241 9.5 Enabling Methods, Challenges, and Research Opportunities 242 9.5.1 Developing Reduced Order/Surrogate Models 242 9.5.2 Developing Multi‐scale High‐fidelity Simulation Tools 242 9.5.3 Addressing Uncertainty 242 List of Abbreviations 243 References 244 10 Membrane System Design for CO Capture: From Molecular Modeling 2 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 10.2.1 Membrane Materials 250 10.2.2 Separation Principles 251 10.2.3 Membranes for CO Separation 253 2 10.3 Molecular Modeling of Gas Separation in Membranes 255 10.3.1 Variables Influencing Transport Properties in Molecular Modeling 255 10.3.2 Computational Models 256 10.3.3 Molecular Modeling Validation 259 10.3.4 Software and Potentials 259 10.4 Process Simulation of Membranes for CO Capture 260 2 10.4.1 Process Description and Simulation Basis 260 10.4.2 Cost Model 262 10.4.3 Criteria on Energy Consumption 265 10.4.4 Simulation Software 266 10.4.5 Process Design 266 10.4.6 Techno‐economic Feasibility Analysis 270 x Contents 10.4.7 Sensitivity Analysis 272 10.5 Future Perspectives 273 List of Abbreviations 274 Acknowledgments 276 References 276 11 Post‐combustion CO Capture by Chemical Gas–Liquid Absorption: 2 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 11.3.1 Thermodynamic Equilibria Modelling 287 11.3.2 Necessity of a Rate‐based Approach 287 11.3.3 Model Validation 289 11.4 Process Integration 291 11.4.1 Evaluating the Overall Energy Penalty 293 11.4.2 Integration Between the Capture Process and the Power Plant 294 11.4.3 Integration Within the Capture Process: Flow Scheme Modifications 296 11.4.4 Example of Process Comparison 299 11.5 Design Method 300 11.5.1 Economic Criterion for Design Purpose 301 11.5.2 Sensitivity Analysis 302 11.5.3 Optimization as a Systematic Design Tool 304 11.5.4 Example of Optimization Results for Five Processes 305 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 12.2.1 Framework for Optimization, Quantification of Uncertainty, and Surrogates 313 12.2.2 Advanced Process Control Framework 323 12.3 Case Study: Solid Sorbent Carbon Capture System 326 12.3.1 Process Models (BFB) 326 12.3.2 Process Topology via Superstructure and Algebraic Surrogate Models 327 12.3.3 Simulation‐based Optimization with Simultaneous Heat Integration 328 12.3.4 Uncertainty Quantification 330 Contents xi 12.3.5 Dynamic Reduced Models from Rigorous Process Models 331 12.3.6 Advanced Process Control 332 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 13.2.1 Problem Statement 346 13.2.2 Mathematical Model 347 13.2.3 Process Performance Indicators 351 13.2.4 Numerical Solution 351 13.3 PSA/VSA Simulation Case Studies 352 13.3.1 Model Validation 352 13.3.2 Parametric Analysis 355 13.4 PSA/VSA Optimization Case Study 359 13.4.1 Formulation of the Optimization Problem 359 13.4.2 Optimization Results 360 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 CO Capture in Natural 2 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 14.2.1 Mathematical Modeling 373 14.2.2 Simulation Methodology 380 14.2.3 Experimental Methodology 382 14.3 Results and Discussion 384 14.3.1 Validation of Simulation Model 384 14.3.2 Temperature and Membrane Permeance Profile 385 14.3.3 CO Residue Composition and Percentage Hydrocarbon Loss 388 2 14.3.4 Compressor Power and Stage Cut 390 14.3.5 Gas Processing Cost 392 14.4 Conclusion 393 List of Abbreviations 394 Acknowledgments 394 References 394