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Theory and Simulation of Jump Dynamics, Diffusion and Phase Equilibrium in Nanopores

Summary: Theory and Simulation of Jump Dynamics, Diffusion
and Phase Equilibrium in Nanopores
Scott M. Auerbach
Department of Chemistry and Department of Chemical Engineering,
University of Massachusetts, Amherst, MA 01003
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 zeolite­guest systems, suggesting that calcula-
tions 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 guest­guest
interactions. We explore the possibility that benzene can undergo phase tran-
sitions 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 dif-


Source: Auerbach, Scott M. - Department of Chemistry, University of Massachusetts at Amherst


Collections: Chemistry