Molecular Dynamics studies on zeolites. 6. The temperature dependence of diffusion of methane in silicalite.

The effect of the temperature on the diffusion of methane in silicalite was studied by molecular dynamics both using a model where the vibrations of the zeolite framework are taken into account and keeping the framework Fled. Methane molecules were represented by Lennard-Jones particles. The diffusion coefficients were evaluated at four different temperatures in the range 150450 K and resulted in good agreement with experiment. The effect of the vibrating framework on the diffusive process is discussed and a detailed analysis of the behavior of methane molecules in silicalite is reported.