Scott M. Auerbach, ``Theory and Simulation of Jump Dynamics, Diffusion
and Phase Equilibrium in Nanopores,'' invited by International Reviews
in Phys. Chem. 19(12), 155-198 (2000).
Abstract
We review theory and simulation of rare event
dynamics, diffusion and phase equilibrium in nanopores,
focusing on benzene in Na-X and Na-Y zeolites
because of persistent experimental discrepancies.
We discuss transition state theory and its application
to zeolite-guest systems, suggesting that calculations
on flexible lattices and at finite guest loadings are
important areas for future research.
We consider many-body adsorption and diffusion in
zeolites, focusing on the coupling between rare event
dynamics and strong guest-guest interactions.
We explore the possibility that benzene can undergo
phase transitions from low to high sorbate density in Na-X,
and find that this type of phase transition might
explain intriguing loading dependencies of water and ammonia
diffusion in terms of a subcritical droplet picture
of adsorption in zeolites.
We discuss various formulations of non-equilibrium
diffusion through finite lattices, and
describe a tracer counter-permeation simulation technique.
We find that transport in finite single-file systems is characterized
by a diffusivity that decreases monotonically with file length, but
that this transport is otherwise completely described by Fick's laws.
We conclude by speculating on the prospect for cross-fertilization between
zeolite science and other fields.
Prof SM Auerbach
16 October 2001