Analysis of the adsorption of methane in silicalite by a simplified molecular dynamics simulation

Thermodynamic and transport properties of methane adsorbed in the zeolite silicalite have been calculated from a NVT molecular dynamics algorithm. Methane was modeled as a sphere, with potential parameters determined by comparison of theoretical and experimental Henry's constants. The average potential energy and self-diffusion coefficient of the spherical adsorbate agreed with previous MD results of June et al. obtained with a five-point methane model. Agreement was also obtained with experimental data.