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Diffusion in nanoporous materials

Author: Jörg Kärger; Douglas M Ruthven; Doros Nicolas Theodorou
Publisher: Hoboken : John Wiley & Sons, 2012.
Edition/Format:   eBook : Document : EnglishView all editions and formats
Database:WorldCat
Summary:
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  Read more...
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Genre/Form: Electronic books
Additional Physical Format: Print version:
Kärger, Jörg.
Diffusion in Nanoporous Materials.
Hoboken : John Wiley & Sons, ©2012
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Jörg Kärger; Douglas M Ruthven; Doros Nicolas Theodorou
ISBN: 9783527651276 3527651276 9783527651290 3527651292 9783527651306 3527651306
OCLC Number: 792684791
Description: 1 online resource (1329 pages)
Contents: Cover; Related Titles; Title Page; Copyright; Dedication; Preface; Acknowledgements; Part I: Introduction; Chapter 1: Elementary Principles of Diffusion; 1.1 Fundamental Definitions; 1.2 Driving Force for Diffusion; 1.3 Diffusional Resistances in Nanoporous Media; 1.4 Experimental Methods; References; Part II: Theory; Chapter 2: Diffusion as a Random Walk; 2.1 Random Walk Model; 2.2 Correlation Effects; 2.3 Boundary Conditions; 2.4 Macroscopic and Microscopic Diffusivities; 2.5 Correlating Self-Diffusion and Diffusion with a Simple Jump Model; 2.6 Anomalous Diffusion; References. Chapter 3: Diffusion and Non-equilibrium Thermodynamics; 3.1 Generalized Forces and Fluxes; 3.2 Self-Diffusion and Diffusive Transport; 3.3 Generalized Maxwell-Stefan Equations; 3.4 Application of the Maxwell-Stefan Model; 3.5 Loading Dependence of Self- and Transport Diffusivities; 3.6 Diffusion at High Loadings and in Liquid-Filled Pores; References; Chapter 4: Diffusion Mechanisms; 4.1 Diffusion Regimes; 4.2 Diffusion in Macro- and Mesopores; 4.3 Activated Diffusion; 4.4 Diffusion in More Open Micropore Systems; References; Chapter 5: Single-File Diffusion. 5.1 Infinitely Extended Single-File Systems; 5.2 Finite Single-File Systems; 5.3 Experimental Evidence; References; Chapter 6: Sorption Kinetics; 6.1 Resistances to Mass and Heat Transfer; 6.2 Mathematical Modeling of Sorption Kinetics; 6.3 Sorption Kinetics for Binary Mixtures; References; Part III: Molecular Modeling; Chapter 7: Constructing Molecular Models and Sampling Equilibrium Probability Distributions; 7.1 Models and Force Fields for Zeolite-Sorbate Systems; 7.2 Monte Carlo Simulation Methods; 7.3 Free Energy Methods for Sorption Equilibria. 7.4 Coarse-Graining and Potentials of Mean Force; References; Chapter 8: Molecular Dynamics Simulations; 8.1 Statistical Mechanics of Diffusion; 8.2 Equilibrium Molecular Dynamics Simulations; 8.3 Non-equilibrium Molecular Dynamics Simulations; References; Chapter 9: Infrequent Event Techniques for Simulating Diffusion in Microporous Solids; 9.1 Statistical Mechanics of Infrequent Events; 9.2 Tracking Temporal Evolution in a Network of States; 9.3 Example Applications of Infrequent Event Analysis and Kinetic Monte Carlo for the Prediction of Diffusivities in Zeolites; References. Part IV: Measurement Methods; Chapter 10: Measurement of Elementary Diffusion Processes; 10.1 NMR Spectroscopy; 10.2 Diffusion Measurements by Neutron Scattering; 10.3 Diffusion Measurements by Light Scattering; References; Chapter 11: Diffusion Measurement by Monitoring Molecular Displacement; 11.1 Pulsed Field Gradient (PFG) NMR: Principle of Measurement; 11.2 The Complete Evidence of PFG NMR; 11.3 Experimental Conditions, Limitations, and Options for PFG NMR Diffusion Measurement; 11.4 Different Regimes of PFG NMR Diffusion Measurement; 11.5 Experimental Tests of Consistency. 11.6 Single-Molecule Observation.
Responsibility: Jörg Kärger, Douglas M. Ruthven, and Doros N. Theodorou.

Abstract:

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 applic.

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