Self-diffusion of n-alkanes in silicalite using molecular dynamics simulation: A comparison between rigid and flexible frameworks

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