Molecular dynamics study of zeolites: The role of disorder

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Abstract
The aim of this paper is to describe what kind of influence of structural and dynamical disorder on diffusive processes and vice versa could be detected in Molecular Dynamics computer experiments in zeolites. The simulation of structural changes induced by guest molecules in silicalite are reviewed, and results of calculations on the mobility of charge compensating cations in anhydrous and hydrated zeolites are discussed. Moreover, some new results are reported, in particular about the influence of structural defects on the diffusion of small molecules and on the disorder connected with the mobility of the ions present in the zeolite micropores.