Diffusion in Nanoporous Materials, 2 Volumes

Jorg Karger 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.

• Volume 1 PART I: Introduction ELEMENTARY PRINCIPLES OF DIFFUSIONFundamental DefinitionsDriving Force for DiffusionDiffusional Resistances in Nanoporous MediaExperimental Methods PART II: Theory DIFFUSION AS A RANDOM WALKRandom Walk ModelCorrelation Effects Boundary ConditionsMacroscopic and Microscopic DiffusivitiesCorrelating Self-Diffusion and Diffusion with a Simple Jump ModelAnomalous Diffusion DIFFUSION AND NON-EQUILIBRIUM THERMODYNAMICS Generalized Forces and Fluxes Self-Diffusion and Diffusive TransportGeneralized Maxwell -Stefan EquationsApplication of the Maxwell -Stefan ModelLoading Dependence of Self- and Transport Diffusivities Diffusion at High Loadings and in Liquid-Filled Pores DIFFUSION MECHANISMS Diffusion Regimes Diffusion in Macro- and Mesopores Activated Diffusion 99Diffusion in More Open Micropore Systems SINGLE-FILE DIFFUSIONInfinitely Extended Single-File SystemsFinite Single-File SystemsExperimental Evidence SORPTION KINETICSResistances to Mass and Heat Transfer Mathematical Modeling of Sorption Kinetics Sorption Kinetics for Binary Mixtures PART III: Molecular Modeling CONSTRUCTING MOLECULAR MODELS AND SAMPLING EQUILIBRIUM PROBABILITY DISTRIBUTIONS Models and Force Fields for Zeolite -Sorbate Systems Monte Carlo Simulation MethodsFree Energy Methods for Sorption Equilibria Coarse-Graining and Potentials of Mean Force MOLECULAR DYNAMICS SIMULATIONS Statistical Mechanics of Diffusion Equilibrium Molecular Dynamics SimulationsNon-Equilibrium Molecular Dynamics Simulations INFREQUENT EVENT TECHNIQUES FOR SIMULATING DIFFUSION IN MICROPOROUS SOLIDS Statistical Mechanics of Infrequent Events Tracking Temporal Evolution in a Network of StatesExample Applications of Infrequent Event Analysis and Kinetic Monte Carlo for the Prediction of Diffusivities in Zeolites PART IV: Measurement MethodsMEASUREMENT OF ELEMENTARY DIFFUSION PROCESSESNMR SpectroscopyDiffusion Measurements by Neutron Scattering Diffusion Measurements by Light Scattering DIFFUSION MEASUREMENT BY MONITORING MOLECULAR DISPLACEMENT Pulsed Field Gradient (PFG) NMR: Principle of Measurement The Complete Evidence of PFG NMR Experimental Conditions, Limitations, and Options for PFG NMR Diffusion Measurement Different Regimes of PFG NMR Diffusion MeasurementExperimental Tests of Consistency Single-Molecule Observation IMAGING OF TRANSIENT CONCENTRATION PROFILES Different Options of Observation Monitoring Intracrystalline Concentration Profiles by IR and Interference Microscopy New Options for Experimental Studies DIRECT MACROSCOPIC MEASUREMENT OF SORPTION AND TRACER EXCHANGE RATES Gravimetric Methods Piezometric Method 433Macro FTIR Sorption Rate Measurements Rapid Recirculation Systems Differential Adsorption Bed 441Analysis of Transient Uptake Rate Data Tracer Exchange MeasurementsFrequency Response Measurements CHROMATOGRAPHIC AND PERMEATION METHODS OF MEASURING INTRAPARTICLE DIFFUSION Chromatographic MethodDeviations from the Simple TheoryExperimental Systems for Chromatographic Measurements Analysis of Experimental Data Variants of the Chromatographic MethodChromatography with Two Adsorbable Components Zero-Length Column (ZLC) Method TAP System Membrane Permeation Measurements Volume 2 PART V: Diffusion in Selected Systems AMORPHOUS MATERIALS AND EXTRACRYSTALLINE (MESO/MACRO) PORESDiffusion in Amorphous Microporous Materials Effective Diffusivity Diffusion in Ordered Mesopores Surface Diffusion Diffusion in Liquid-Filled Pores Diffusion in Hierarchical Pore Systems Diffusion in Beds of Particles and Composite Particles More Complex Behavior: Presence of a Condensed Phase EIGHT-RING ZEOLITES Eight-Ring Zeolite Structures Diffusion in Cation-Free Eight-Ring Structures Diffusion in 4A Zeolite Diffusion in 5A Zeolite General Patterns of Behavior in Type A Zeolites Window Blocking Variation of Diffusivity with Carbon Number Diffusion of Water Vapor in LTA ZeolitesDeactivation, Regeneration, and Hydrothermal Effects Anisotropic Diffusion in CHA Concluding Remarks 17 LARGE PORE (12-RING) ZEOLITES Structure of X and Y Zeolites Diffusion of Saturated Hydrocarbons Diffusion of Unsaturated and Aromatic Hydrocarbons In NaX Other Systems PFG NMR Diffusion Measurements with Different Probe NucleiSelf-diffusion in Multicomponent Systems MEDIUM-PORE (TEN-RING) ZEOLITES MFI Crystal Structure Diffusion of Saturated Hydrocarbons Diffusion of Aromatic Hydrocarbons Adsorption from the Liquid PhaseMicroscale Studies of other Guest MoleculesSurface Resistance and Internal Barriers Diffusion Anisotropy Diffusion in a Mixed Adsorbed Phase Guest Diffusion in Ferrierite METAL ORGANIC FRAMEWORKS (MOFS) A New Class of Porous Solids MOF-5 and HKUST-1: Diffusion in Pore Spaces with the Architecture of Zeolite LTAZeolitic Imidazolate Framework 8 (ZIF-8) Pore Segments in Single-File Arrangement: Zn(tbip) Breathing Effects: Diffusion in MIL-53 Surface Resistance Concluding Remarks PART VI: Selected Applications ZEOLITE MEMBRANESZeolite Membrane Synthesis Single-Component Permeation Separation of Gas Mixtures Modeling Permeation of Binary MixturesMembrane Characterization Membrane Separation Processes DIFFUSIONAL EFFECTS IN ZEOLITE CATALYSTS Diffusion and Reaction in a Catalyst ParticleDetermination of Intracrystalline Diffusivity from Measurements of Reaction Rate Direct Measurement of Concentration Profiles during a Diffusion-Controlled Catalytic Reaction Diffusional Restrictions in Zeolite Catalytic Processes Coking of Zeolite Catalysts