Diffusion in Nanoporous Materials. 2 Volume Set

  • ID: 2183039
  • Book
  • 902 Pages
  • John Wiley and Sons Ltd
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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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Volume 1

PART I: Introduction

ELEMENTARY PRINCIPLES OF DIFFUSION

Fundamental Definitions

Driving Force for Diffusion

Diffusional Resistances in Nanoporous Media

Experimental Methods

PART II: Theory

DIFFUSION AS A RANDOM WALK

Random Walk Model

Correlation Effects

Boundary Conditions

Macroscopic and Microscopic Diffusivities

Correlating Self–Diffusion and Diffusion with a Simple Jump Model

Anomalous Diffusion

DIFFUSION AND NON–EQUILIBRIUM THERMODYNAMICS

Generalized Forces and Fluxes

Self–Diffusion and Diffusive Transport

Generalized Maxwell –

Stefan Equations

Application of the Maxwell –

Stefan Model

Loading 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 99

Diffusion in More Open Micropore Systems

SINGLE–FILE DIFFUSION

Infinitely Extended Single–File Systems

Finite Single–File Systems

Experimental Evidence

SORPTION KINETICS

Resistances 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 Methods

Free Energy Methods for Sorption Equilibria

Coarse–Graining and Potentials of Mean Force

MOLECULAR DYNAMICS SIMULATIONS

Statistical Mechanics of Diffusion

Equilibrium Molecular Dynamics Simulations

Non–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 States

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

PART IV: Measurement Methods

MEASUREMENT OF ELEMENTARY DIFFUSION PROCESSES

NMR Spectroscopy

Diffusion 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 Measurement

Experimental 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 433

Macro FTIR Sorption Rate Measurements

Rapid Recirculation Systems

Differential Adsorption Bed 441

Analysis of Transient Uptake Rate Data

Tracer Exchange Measurements

Frequency Response Measurements

CHROMATOGRAPHIC AND PERMEATION METHODS OF MEASURING INTRAPARTICLE DIFFUSION

Chromatographic Method

Deviations from the Simple Theory

Experimental Systems for Chromatographic Measurements

Analysis of Experimental Data

Variants of the Chromatographic Method

Chromatography 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) PORES

Diffusion 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 Zeolites

Deactivation, 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 Nuclei

Self–diffusion in Multicomponent Systems

MEDIUM–PORE (TEN–RING) ZEOLITES

MFI Crystal Structure

Diffusion of Saturated Hydrocarbons

Diffusion of Aromatic Hydrocarbons

Adsorption from the Liquid Phase

Microscale Studies of other Guest Molecules

Surface 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 LTA

Zeolitic 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 MEMBRANES

Zeolite Membrane Synthesis

Single–Component Permeation

Separation of Gas Mixtures

Modeling Permeation of Binary Mixtures

Membrane Characterization

Membrane Separation Processes

DIFFUSIONAL EFFECTS IN ZEOLITE CATALYSTS

Diffusion and Reaction in a Catalyst Particle

Determination 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

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Jörg Kärger
Douglas M. Ruthven
Doros N. Theodorou
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