Diffusion in Nanoporous Materials.Vol.1

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

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