The results of non-equilibrium dynamic Monte Carlo simulations of the permeation of methane and ethylene in MFI-type silicalite membranes were reported. The required parameter for the rate of jumping was estimated from previous molecular dynamics studies, and the validity of two different lattice models was examined in terms of the reproducibility of the self-diffusion coefficients using these estimated parameters. The simulation results indicated that different lattice models were required for methane and ethylene. The permeability through silicalite membrane was estimated by non-equilibrium dynamic Monte Carlo means and compared with the expected values that were predicted by a previously reported method, the combined method of molecular simulation techniques with a permeation model. The simulated permeability of methane showed agreement with the latter values, and that of ethylene was reasonable when compared with them.

Non-Equilibrium Dynamic Monte Carlo Simulations on Methane and Ethylene Permeations through MFI-Type Silicalite Membranes. H.Takaba, S.I.Nakao: Journal of Chemical Engineering of Japan, 2003, 36[11], 1364-9