Diffusion in Nanoporous Materials


Atoms and molecules in all states of matter are subject to continuous irregular movement. This process, referred to as diffusion, is among the most general and basic phenomena in nature and determines the performance of many technological processes.
This book provides an introduction to the fascinating world of diffusion in microporous solids. Jointly written by three well-known researchers in this field, it presents a coherent treatise, rather than a compilation of separate ...

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Atoms and molecules in all states of matter are subject to continuous irregular movement. This process, referred to as diffusion, is among the most general and basic phenomena in nature and determines the performance of many technological processes.
This book provides an introduction to the fascinating world of diffusion in microporous solids. Jointly written by three well-known researchers in this field, it presents a coherent treatise, rather than a compilation of separate review articles, covering the theoretical fundamentals, molecular modeling, experimental observation and technical applications.
Based on the book Diffusion in Zeolites and other Microporous Solids, originally published in 1992, it illustrates the remarkable speed with which this field has developed since that time.
Specific topics include: new families of nanoporous materials, micro-imaging and single-particle tracking, direct monitoring of transient profiles by interference microscopy, single-file diffusion and new approaches to molecular modeling.

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Product Details

  • ISBN-13: 9783527310241
  • Publisher: Wiley
  • Publication date: 10/29/2012
  • Edition number: 1
  • Pages: 902
  • Product dimensions: 6.95 (w) x 9.53 (h) x 1.96 (d)

Meet the Author

Jörg Kärger was educated at the University of Leipzig where, in 1994, he was appointed Professor of Experimental Physics and Head of the Department of Interface Physics. To promote the subject he organized a series of popular lectures with demonstration experiments that attracted considerable attention and even an entry in the Guinness Book of Records for the largest bicycle bell orchestra! He is the founding editor of the on-line journal/conference series Diffusion Fundamentals (2005) and co-author of the first edition of the present book (Wiley, New York, 1992). He has received the Gustav-Hertz Prize of the German Physical Society (1978), the Donald Breck Award of the International Zeolite Association (1986) and the Max Planck Research Award (1993). He was elected to the Saxonian Academy of Sciences in 2000.

Douglas Ruthven was educated at the University of Cambridge. He served as a professor of Chemical Engineering at the University of New Brunswick, Canada (1966 - 1995) and at the University of Maine (1995 - 2010) where he was Chair of the Chemical Engineering Department. In addition to the fi rst edition of the present book (Wiley, New York, 1992) he is the author of Principles of Adsorption and Adsorption Processes (John Wiley, New York, 1984), co-author of Pressure Swing Adsorption (Wiley-VCH, New York, 1994). His awards include the Max Planck Research Award (1993), a Century of Achievement Award from the Canadian Society for Chemical Engineering (1997) and a Humboldt Senior Fellowship (2002). He was elected a Fellow of the Royal Society of Canada in 1989.

Doros Theodorou is Professor of Chemical Engineering at the National Technical University of Athens. After obtaining his Diploma at NTU Athens and his M.S. (1983) and PhD (1985) from M.I.T., he taught for nine years at the University of California, Berkeley, resigning as full professor to return to Greece in 1995. He was among the first to exploit the power of numerical simulation to study adsorption kinetics and equilibria. His recent research has focused on the development and application of new, hierarchical computational methods for understanding and predicting the properties of materials from their chemical constitution. His work has been recognized by a Presidential Young Investigator award from the National Science Foundation (USA) (1988 - 1992), the 1996 Bodossakis Award for Chemistry, and the Danckwerts Lectureship (2006) awarded by the American Institute of Chemical Engineers. He is a member of the National Council of Research and Technology of Greece.

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Table of Contents

Preface XXV

Acknowledgments XXIX

Content of Volume 1

Part I Introduction 1

1 Elementary Principles of Diffusion 3

1.1 Fundamental Definitions 4

1.2 Driving Force for Diffusion 12

1.3 Diffusional Resistances in Nanoporous Media 17

1.4 Experimental Methods 21

Part II Theory 25

2 Diffusion as a Random Walk 27

2.1 Random Walk Model 27

2.2 Correlation Effects 33

2.3 Boundary Conditions 35

2.4 Macroscopic and Microscopic Diffusivities 42

2.5 Correlating Self-Diffusion and Diffusion with a Simple Jump Model 44

2.6 Anomalous Diffusion 47

3 Diffusion and Non-equilibrium Thermodynamics 59

3.1 Generalized Forces and Fluxes 59

3.2 Self-Diffusion and Diffusive Transport 65

3.3 Generalized Maxwell–Stefan Equations 67

3.4 Application of the Maxwell–Stefan Model 72

3.5 Loading Dependence of Self- and Transport Diffusivities 75

3.6 Diffusion at High Loadings and in Liquid-Filled Pores 80

4 Diffusion Mechanisms 85

4.1 Diffusion Regimes 85

4.2 Diffusion in Macro- and Mesopores 87

4.3 Activated Diffusion 99

4.4 Diffusion in More Open Micropore Systems 106

5 Single-File Diffusion 111

5.1 Infinitely Extended Single-File Systems 112

5.2 Finite Single-File Systems 119

5.3 Experimental Evidence 132

6 Sorption Kinetics 143

6.1 Resistances to Mass and Heat Transfer 143

6.2 Mathematical Modeling of Sorption Kinetics 145

6.3 Sorption Kinetics for Binary Mixtures 185

Part III Molecular Modeling 191

7 Constructing Molecular Models and Sampling Equilibrium Probability Distributions 193

7.1 Models and Force Fields for Zeolite–Sorbate Systems 194

7.2 Monte Carlo Simulation Methods 206

7.3 Free Energy Methods for Sorption Equilibria 217

7.4 Coarse-Graining and Potentials of Mean Force 222

8 Molecular Dynamics Simulations 227

8.1 Statistical Mechanics of Diffusion 227

8.2 Equilibrium Molecular Dynamics Simulations 235

8.3 Non-equilibrium Molecular Dynamics Simulations 265

9 Infrequent Event Techniques for Simulating Diffusion in Microporous Solids 275

9.1 Statistical Mechanics of Infrequent Events 276

9.2 Tracking Temporal Evolution in a Network of States 292

9.3 Example Applications of Infrequent Event Analysis and Kinetic Monte Carlo for the Prediction of Diffusivities in Zeolites 296

Part IV Measurement Methods 303

10 Measurement of Elementary Diffusion Processes 305

10.1 NMR Spectroscopy 306

10.2 Diffusion Measurements by Neutron Scattering 326

10.3 Diffusion Measurements by Light Scattering 337

11 Diffusion Measurement by Monitoring Molecular Displacement 347

11.1 Pulsed Field Gradient (PFG) NMR: Principle of Measurement 348

11.2 The Complete Evidence of PFG NMR 352

11.3 Experimental Conditions, Limitations, and Options for PFG NMR Diffusion Measurement 355

11.4 Different Regimes of PFG NMR Diffusion Measurement 364

11.5 Experimental Tests of Consistency 379

11.6 Single-Molecule Observation 383

12 Imaging of Transient Concentration Profiles 395

12.1 Different Options of Observation 396

12.2 Monitoring Intracrystalline Concentration Profiles by IR and Interference Microscopy 403

12.3 New Options for Experimental Studies 408

13 Direct Macroscopic Measurement of Sorption and Tracer Exchange Rates 427

13.1 Gravimetric Methods 427

13.2 Piezometric Method 433

13.3 Macro FTIR Sorption Rate Measurements 437

13.4 Rapid Recirculation Systems 440

13.5 Differential Adsorption Bed 441

13.6 Analysis of Transient Uptake Rate Data 443

13.7 Tracer Exchange Measurements 445

13.8 Frequency Response Measurements 447

14 Chromatographic and Permeation Methods of Measuring Intraparticle Diffusion 459

14.1 Chromatographic Method 460

14.2 Deviations from the Simple Theory 468

14.3 Experimental Systems for Chromatographic Measurements 470

14.4 Analysis of Experimental Data 472

14.5 Variants of the Chromatographic Method 479

14.6 Chromatography with Two Adsorbable Components 481

14.7 Zero-Length Column (ZLC) Method 483

14.8 TAP System 500

14.9 Membrane Permeation Measurements 501

Content of Volume 2

Part V Diffusion in Selected Systems 515

15 Amorphous Materials and Extracrystalline (Meso/Macro) Pores 517

15.1 Diffusion in Amorphous Microporous Materials 518

15.2 Effective Diffusivity 524

15.3 Diffusion in Ordered Mesopores 527

15.4 Diffusion through Mesoporous Membranes 530

15.5 Surface Diffusion 534

15.6 Diffusion in Liquid-Filled Pores 538

15.7 Diffusion in Hierarchical Pore Systems 539

15.8 Diffusion in Beds of Particles and Composite Particles 545

15.9 More Complex Behavior: Presence of a Condensed Phase 552

16 Eight-Ring Zeolites 561

16.1 Eight-Ring Zeolite Structures 561

16.2 Diffusion in Cation-Free Eight-Ring Structures 567

16.3 Diffusion in 4A Zeolite 571

16.4 Diffusion in 5A Zeolite 573

16.5 General Patterns of Behavior in Type A Zeolites 582

16.6 Window Blocking 587

16.7 Variation of Diffusivity with Carbon Number 593

16.8 Diffusion of Water Vapor in LTA Zeolites 595

16.9 Deactivation, Regeneration, and Hydrothermal Effects 596

16.10 Anisotropic Diffusion in CHA 602

16.11 Concluding Remarks 603

17 Large Pore (12-Ring) Zeolites 607

17.1 Structure of X and Y Zeolites 607

17.2 Diffusion of Saturated Hydrocarbons 609

17.3 Diffusion of Unsaturated and Aromatic Hydrocarbons In NaX 623

17.4 Other Systems 633

17.5 PFG NMR Diffusion Measurements with Different Probe Nuclei 636

17.6 Self-diffusion in Multicomponent Systems 640

18 Medium-Pore (Ten-Ring) Zeolites 653

18.1 MFI Crystal Structure 654

18.2 Diffusion of Saturated Hydrocarbons 659

18.3 Diffusion of Aromatic Hydrocarbons 676

18.4 Adsorption from the Liquid Phase 686

18.5 Microscale Studies of other Guest Molecules 688

18.6 Surface Resistance and Internal Barriers 692

18.7 Diffusion Anisotropy 703

18.8 Diffusion in a Mixed Adsorbed Phase 712

18.9 Guest Diffusion in Ferrierite 722

19 Metal Organic Frameworks (MOFs) 729

19.1 A New Class of Porous Solids 730

19.2 MOF-5 and HKUST-1: Diffusion in Pore Spaces with the Architecture of Zeolite LTA 732

19.3 Zeolitic Imidazolate Framework 8 (ZIF-8) 739

19.4 Pore Segments in Single-File Arrangement: Zn(tbip) 747

19.5 Breathing Effects: Diffusion in MIL-53 751

19.6 Surface Resistance 754

19.7 Concluding Remarks 762

Part VI Selected Applications 769

20 Zeolite Membranes 771

20.1 Zeolite Membrane Synthesis 772

20.2 Single-Component Permeation 773

20.3 Separation of Gas Mixtures 779

20.4 Modeling Permeation of Binary Mixtures 784

20.5 Membrane Characterization 792

20.6 Membrane Separation Processes 797

21 Diffusional Effects in Zeolite Catalysts 807

21.1 Diffusion and Reaction in a Catalyst Particle 807

21.2 Determination of Intracrystalline Diffusivity from Measurements of Reaction Rate 817

21.3 Direct Measurement of Concentration Profiles during a Diffusion-Controlled Catalytic Reaction 819

21.4 Diffusional Restrictions in Zeolite Catalytic Processes 822

21.5 Coking of Zeolite Catalysts 833

References 835

Notation 839

Index 851

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