The book Modeling in Membranes and Membrane-Based Processes is based on the idea of developing a reference which will cover most relevant and state-of-the-art approaches in membrane modeling. This book explores almost every major aspect of modeling and the techniques applied in membrane separation studies and applications. This includes first principle-based models, thermodynamics models, computational fluid dynamics simulations, molecular dynamics simulations, and artificial intelligence-based modeling for membrane separation processes. These models have been discussed in light of various applications ranging from desalination to gas separation.

In addition, this breakthrough new volume covers the fundamentals of polymer membrane pore formation mechanisms, covering not only a wide range of modeling techniques, but also has various facets of membrane-based applications. Thus, this book can be an excellent source for a holistic perspective on membranes in general, as well as a comprehensive and valuable reference work.

Anirban Roy, PhD, is an Assistant Professor in the Department of Chemical Engineering at BITS Pilani Goa campus. He designs processes for water treatment for applications like industrial wastewater and greywater and has a startup through which he develops membrane-based technologies for both water as well as for biomedical device applications. He has published 14 articles in journals of international repute, filed five patents, and published a book on hemodialysis.

Siddhartha Moulik, PhD, is currently working in and has experience across multiple areas, including chemical engineering, biomass, water management, and others. He has been associated with various industrial sponsored projects for organizations such as TATA Steel, Dr. Reddy's Laboratories, and Tata Chemicals Ltd. He has published 16 articles in international scientific journals, filed one patent, published one book,Membrane Processes, also available from Wiley-Scrivener, and ten book chapters. He is also the recipient of 12 prestigious awards.

Reddi Kamesh, PhD, is a scientist with the Process Engineering and Technology Transfer Dept., CSIR-IICT, Hyderabad, India. He has authored one book chapter and over 40 papers in peer-reviewed international journals and proceedings of conferences. He has been the recipient of the Ambuja Young Researchers Award from Indian Institute of Chemical Engineers (IIChE).

Aditi Mullick, PhD, did her dissertation in wastewater engineering, and her area of research includes the application of novel and sustainable environment friendly routes for water treatment related to organic and inorganic pollutant degradation. She has published seven articles in international journals, filed one patent, and published one book. She is also the recipient of five prestigious national awards and fellowship.

Acknowledgement xiii

1 Introduction: Modeling and Simulation for Membrane Processes 1
Anirban Roy, Aditi Mullick, Anupam Mukherjee and Siddhartha Moulik

References 6

2 Thermodynamics of Casting Solution in Membrane Synthesis 9
Shubham Lanjewar, Anupam Mukherjee, Lubna Rehman, Amira Abdelrasoul and Anirban Roy

2.1 Introduction 10

2.2 Liquid Mixture Theories 11

2.2.1 Theories of Lattices 11

2.2.1.1 The Flory-Huggins Theory 11

2.2.1.2 The Equation of State Theory 12

2.2.1.3 The Gas-Lattice Theory 13

2.2.2 Non-Lattice Theories 13

2.2.2.1 The Strong Interaction Model 13

2.2.2.2 The Heat of Mixing Approach 13

2.2.2.3 The Solubility Parameter Approach 14

2.2.3 The FloryHuggins Model 15

2.3 Solubility Parameter and Its Application 18

2.3.1 Scatchard-Hildebrand Theory 18

2.3.1.1 The Regular Solution Model 18

2.3.1.2 Application of Hildebrand Equation to Regular Solutions 19

2.3.2 Solubility Scales 20

2.3.3 Role of Molecular Interactions 21

2.3.3.1 Types of Intermolecular Forces 21

2.3.4 Intermolecular Forces: Effect on Solubility 23

2.3.5 Interrelation Between Heat of Vaporization and Solubility Parameter 24

2.3.6 Measuring Units of Solubility Parameter 25

2.4 Dilute Solution Viscometry 26

2.4.1 Types of Viscosities 27

2.4.2 Viscosity Determination and Analysis 28

2.5 Ternary Composition Triangle 32

2.5.1 Typical Ternary Phase Diagram 33

2.5.2 Binodal Line 34

2.5.2.1 Non-Solvent/Solvent Interaction 36

2.5.2.2 Non-Solvent/Polymer Interaction 36

2.5.2.3 Solvent/Polymer Interaction 36

2.5.3 Spinodal Line 36

2.5.4 Critical Point 37

2.5.5 Thermodynamic Boundaries and Phase Diagram 38

2.6 Conclusion 40

2.7 Acknowledgment 40

List of Abbreviations and Symbols 40

Greek Symbols 42

References 42

3 Computational Fluid Dynamics (CFD) Modeling in Membrane-Based Desalination Technologies 47
Pelin Yazgan-Birgi, Mohamed I. Hassan Ali and Hassan A. Arafat

3.1 Desalination Technologies and Modeling Tools 48

3.1.1 Desalination Technologies 48

3.1.2 Tools in Desalination Processes Modeling 49

3.1.3 CFD Modeling Tool in Desalination Processes 55

3.2 General Principles of CFD Modeling in Desalination Processes 56

3.2.1 Reverse Osmosis (RO) Technology 61

3.2.2 Forward Osmosis (FO) Technology 65

3.2.3 Membrane Distillation (MD) Technology 68

3.2.4 Electrodialysis and Electrodialysis Reversal (ED/EDR) Technologies 73

3.3 Application of CFD Modeling in Desalination 77

3.3.1 Applications in Reverse Osmosis (RO) Technology 77

3.3.2 Applications in Forward Osmosis (FO) Technology 95

3.3.3 Applications in Membrane Distillation (MD) Technology 108

3.3.4 Applications in Electrodialysis and Electrodialysis Reversal (ED/EDR) Technologies 121

3.4 Commercial Software Used in Desalination Process Modeling 122

Conclusion 132

References 133

4 Role of Thermodynamics and Membrane Separations in Water-Energy Nexus 145
Anupam Mukherjee, Shubham Lanjewar, Ridhish Kumar, Arijit Chakraborty, Amira Abdelrasoul and Anirban Roy

4.1 Introduction: 1st and 2nd Laws of Thermodynamics 146

4.2 Thermodynamic Properties 148

4.2.1 Measured Properties 148

4.2.2 Fundamental Properties 149

4.2.3 Derived Properties 149

4.2.4 Gibbs Energy 149

4.2.5 1st and 2nd Law for Open Systems 152

4.3 Minimum Energy of Separation Calculation: A Thermodynamic Approach 153

4.3.1 Non-Idealities in Electrolyte Solutions 154

4.3.2 Solution Thermodynamics 154

4.3.2.1 Solvent 155

4.3.2.2 Solute 155

4.3.2.3 Electrolyte 156

4.3.3 Models for Evaluating Properties 157

4.3.3.1 Evaluation of Activity Coefficients Using Electrolyte Models 157

4.3.4 Generalized Least Work of Separation 159

4.3.4.1 Derivation 160

4.4 Desalination and Related Energetics 164

4.4.1 Evaporation Techniques 166

4.4.2 Membrane-Based New Technologies 167

4.5 Forward Osmosis for Water Treatment: Thermodynamic Modelling 173

4.5.1 Osmotic Processes 173

4.5.1.1 Osmosis 174

4.5.1.2 Draw Solutions 175

4.5.2 Concentration Polarization in Osmotic Process 177

4.5.2.1 External Concentration Polarization 177

4.5.2.2 Internal Concentration Polarization 178

4.5.3 Forward Osmosis Membranes 180

4.5.4 Modern Applications of Forward Osmosis 180

4.5.4.1 Wastewater Treatment and Water Purification 181

4.5.4.2 Concentrating Dilute Industrial Wastewater 181

4.5.4.3 Concentration of Landfill Leachate 181

4.5.4.4 Concentrating Sludge Liquids 182

4.5.4.5 Hydration Bags 182

4.5.4.6 Water Reuse in Space Missions 182

4.6 Pressure Retarded Osmosis for Power Generation: A Thermodynamic Analysis 183

4.6.1 What is Pressure Retarded Osmosis? 183

4.6.2 Pressure Retarded Osmosis for Power Generation 184

4.6.3 Mixing Thermodynamics 186

4.6.3.1 Gibbs Energy of Solutions 186

4.6.3.2 Gibbs Free Energy of Mixing 187

4.6.4 Thermodynamics of Pressure Retarded Osmosis 188

4.6.5 Role of Membranes in Pressure Retarded Osmosis 190

4.6.6 Future Prospects of Pressure Retarded Osmosis 191

4.7 Conclusion 192

4.8 Acknowledgment 192

Nomenclature 192

1. Roman Symbols 192

2. Greek Symbols 193

3. Subscripts 194

4. Superscripts 194

5. Acronyms 194

References 195

5 Modeling and Simulation for Membrane Gas Separation Processes 201
Samaneh Bandehali, Hamidreza Sanaeepur, Abtin Ebadi Amooghin and Abdolreza Moghadassi

Abbreviations 201

Nomenclatures 202

Subscripts 203

5.1 Introduction 203

5.2 Industrial Applications of Membrane Gas Separation 205

5.2.1 Air Separation or Production of Oxygen and Nitrogen 205

5.2.2 Hydrogen Recovery 206

5.2.3 Carbon Dioxide Removal from Natural Gas and Syn Gas Purification 210

5.3 Modeling in Membrane Gas Separation Processes 210

5.3.1 Mathematical Modeling for Membrane Separation of a Gas Mixture 210

5.3.2 Modeling in Acid Gas Separation 218

5.4 Process Simulation 221

5.4.1 Gas Treatment Modeling in Aspen HYSYS 222

5.5 Modeling of Gas Separation by Hollow-Fiber Membranes 225

5.6 CFD Simulation 227

5.6.1 Hollow Fiber Membrane Contactors (HFMCs) 227

5.7 Conclusions 228

References 229

6 Gas Transport through Mixed Matrix Membranes (MMMs): Fundamentals and Modeling 237
Rizwan Nasir, Hafiz Abdul Mannan, Danial Qadir, Hilmi Mukhtar, Dzeti Farhah Mohshim and Aymn Abdulrahman

6.1 History of Membrane Technology 237

6.2 Separation Mechanisms for Gases through Membranes 238

6.3 Overview of Mixed Matrix Membranes 242

6.3.1 Material and Synthesis of Mixed Matrix Membrane 242

6.3.2 Performance Analysis of Mixed Matrix Membranes 242

6.4 MMMs Performance Prediction Models 243

6.4.1 New Approaches for Performance Prediction of MMMs 246

6.5 Future Trends and Conclusions 246

6.6 Acknowledgment 253

References 253

7 Application of Molecular Dynamics Simulation to Study the Transport Properties of Carbon Nanotubes-Based Membranes 257
Maryam Ahmadzadeh Tofighy and Toraj Mohammadi

7.1 Introduction 258

7.2 Carbon Nanotubes (CNTs) 259

7.3 CNTs Membranes 263

7.4 MD Simulations of CNTs and CNTs Membranes 265

7.5 Conclusions 271

References 272

8 Modeling of Sorption Behaviour of Ethylene Glycol-Water Mixture Using Flory-Huggins Theory 277
Haresh K Dave and Kaushik Nath

8.1 Introduction 278

8.2 Materials and Method 281

8.2.1 Chemicals 281

8.2.2 Preparation and Cross-Linking of Membrane 281

8.2.3 Determination of Membrane Density 281

8.2.4 Sorption of Pure Ethylene Glycol and Water in the Membrane 282

8.2.5 Sorption of Binary Solution in the Membrane 282

8.2.6 Model for Pure Solvent in PVA/PES Membrane Using F-H Equation 283

8.2.7 Model for Binary EG-Water Sorption Using F-H Equation 285

8.3 Results and Discussion 289

8.3.1 Sorption in the PVA-PES Membrane 289

8.3.2 Determination of F-H Parameters Between Water and Ethylene Glycol (XwEG) 290

8.3.3 Determination of F-H Parameters for Solvent and Membrane (wm and EGm) 292

8.3.4 Modeling of Sorption Behaviour Using F-H Parameters 293

8.4 Conclusions 296

Nomenclature 297

Greek Letters 298

Acknowledgement 298

References 298

9 Artificial Intelligence Model for Forecasting of Membrane Fouling in Wastewater Treatment by Membrane Technology 301
Khac-Uan Do and Félix Schmitt

9.1 Introduction 302

9.1.1 Membrane Filtration in Wastewater Treatment 302

9.1.2 Membrane Fouling in Membrane Bioreactors and its Control 302

9.1.3 Models for Membrane Fouling Control 304

9.1.4 Objectives of the Study 305

9.2 Materials and Methods 305

9.2.1 AO-MBR System 305

9.2.2 The AI Modeling in this Study 305

9.2.3 Analysis Methods 307

9.3 Results and Discussion 308

9.3.1 Membrane Fouling Prediction Based on AI Model 308

9.3.2 Discussion on Using AI Model to Predict Membrane Fouling 316

9.4 Conclusion 320

Acknowledgements 321

References 321

10 Membrane Technology: Transport Models and Application in Desalination Process 327
Lubna Muzamil Rehman, Anupam Mukherjee, Zhiping Lai and Anirban Roy

10.1 Introduction 328

10.2 Historical Background 331

10.3 Theoretical Background and Transport Models 335

10.3.1 Classical Solution Diffusion Model 336

10.3.2 Extended Solution-Diffusion Model 339

10.3.3 Modified Solution-Diffusion-Convection Model 341

10.3.4 Pore Flow Model (PFM) 342

10.3.5 Electrolyte Transport and Electrokinetic Models 344

10.3.6 KedemKatchalsky Model An Irreversible Thermodynamics Model 346

10.3.7 SpieglerKedem Model 346

10.3.8 Mixed-Matrix Membrane Models 347

10.3.9 Thin Film Composite Membrane Transport Models 348

10.3.10 Membrane Distillation 349

10.4 Limitations of Current Membrane Technology 351

10.4.1 External Concentration Polarisation 351

10.4.2 Internal Concentration Polarisation 352

10.4.3 External Concentration Polarisation Due to Membrane Biofouling 354

10.5 Recent Advances of Membrane Technology in RO, FO, and PRO 355

10.5.1 Hybrids 358

10.5.2 Other Membrane Desalination Technologies 359

10.5.2.1 Membrane Distillation 359

10.5.2.2 Reverse Electrodialysis (RED) 360

10.6 Techno-Economical Analysis 360

10.7 Conclusion 362

List of Abbreviations and Symbols 363

Greek Symbols 365

Suffix 366

References 366

Index 375