Molecular dynamics techniques were used to construct an Arrhenius plot for the diffusion of methane in silicalite. The results agreed with experimental data. The success of the work confirmed that simulation methods were accurate predictive tools for modelling diffusion in molecular sieves.

A Molecular Dynamics Simulation of the Temperature Dependence of the Diffusion of Methane in Silicalite. Kawano, M., Vessal, B., Catlow, C.R.A.: Journal of the Chemical Society, Chemical Communications, 1992, 12, 879-80