Self-diffusion coefficients for a series of n-alkanes adsorbed in silicalite were obtained using equilibrium molecular dynamics simulations, carried out using rigid and flexible frameworks. It was shown that zeolite flexibility affected adsorbate transport properties differently, according to alkane length and loading. Self-diffusion was enhanced by using a flexible silicalite for the lowest loadings and the shortest alkanes (methane, n-butane) while no effect was observed for n-hexane and n-octane diffusion.

Self-Diffusion of n-Alkanes in Silicalite using Molecular Dynamics Simulation: a Comparison between Rigid and Flexible Frameworks. F.Leroy, B.Rousseau, A.H.Fuchs: Physical Chemistry Chemical Physics, 2004, 6[4], 775-83