Molecular dynamics simulations were made of n-butane and n-hexane adsorbed in silicalite. These systems were modelled within the rigid framework approximation, and a Ryckaert-Bellemans model was used to describe the adsorbed molecules. The June-Bell-Theodorou parameterization was used to describe host-guest molecule interactions. Long (1000ps) simulations were performed for a variety of sorbate loadings and temperatures. These permitted the investigation of how the presence of the zeolite framework affected the thermodynamic properties, conformational distributions and diffusion-related properties of the adsorbed molecules, and their response to changes in loading and temperature. Estimates of the diffusion coefficients and activation energies were obtained which were in good agreement with experiment.

Molecular Dynamics Simulations of n-Butane and n-Hexane Diffusion in Silicalite. Hernandez, E., Catlow, C.R.A.: Proceedings of the Royal Society of London A, 1995, 448[1932], 143-60