Modeling of Diffusion in Zeolites

Abstract

Diffusion of adsorbed molecules in zeolites plays an important role in the use of zeolites as adsorbents in separation processes and in shape-selective catalysis. Computational chemistry is in a stage where diffusion phenomena, even for multicomponent diffusion, can be treated at a level of high accuracy. The present review presents most of the results on diffusion in zeolites obtained by classical Molecular Dynamics, dynamic Monte-Carlo approaches, Transition-State Theory, and the Maxwell-Stefan approach. Reactive and non-reactive conditions are considered.