The diffusion of methane in silicalite at high dilution was studied using molecular dynamics with a vibrating framework model or with a fixed framework model. The methane molecules were represented by Lennard-Jones particles. The diffusion coefficients were evaluated at four different temperatures in the range of 150 to 450K and resulted in good agreement with experiment.

A Molecular Dynamics Study of Diffusion of Methane in Silicalite Molecular Sieve at High Dilution. P.Demontis, G.B.Suffritti, P.Mura: Chemical Physics Letters, 1992, 191[6], 553-60. See also: Journal of Physical Chemistry, 1992, 96[3], 1482-90