Kinetic Monte Carlo and configurational-biased Monte Carlo simulations of isobutane adsorbed in silicalite were performed. The simulations provided evidence for the presence of repulsive interactions between molecules adsorbed at adjacent intersection and straight-channel sites. Kinetic Monte Carlo simulations showed that even weak repulsive interactions had a strong influence upon the diffusivities at higher loadings and could therefore serve as a possible explanation for the experimentally observed change in the apparent activation energy of self- and Maxwell-Stefan diffusion coefficients in this regime.

Monte Carlo Simulations of Sorption and Diffusion of Isobutane in Silicalite. D.Paschek, R.Krishna: Chemical Physics Letters, 2001, 342[1-2], 148-54