Extensive simulations of methane in de-aluminated zeolite A at different loadings and temperatures were performed for both fixed and animated frameworks. Among other effects, the crucial role of the pore opening in controlling the long-range diffusivity was confirmed.

Molecular Dynamics Simulations of Diffusion in a Cubic Symmetry Zeolite. P.Demontis, G.B.Suffritti: Studies in Surface Science and Catalysis, 1994, 84[C], 2107-13