A molecular dynamics simulation of the temperature dependence of the diffusion of methane in silicalite

Abstract

Molecular dynamics (MD) methods can accurately predict the diffusion coefficients of hydrocarbons in zeolites; these techniques are used to construct an Arrhenius plot for the diffusion of methane in silicalite and the results agree accurately with experimental data. The success of the work confirms that simulation methods are predictive tools in modelling diffusion in molecular sieves.