The permeation of Lennard-Jones gases across a zeolite model membrane was simulated. Using a dual control volume grand canonical molecular dynamics technique, spatial variations were created in the chemical potential in a dynamic system, thus giving an accurate simulation of steady-state pressure-driven diffusion. The molecular sieving nature of microporous zeolites was considered, and the results of the simulation compared very favourably with experimental results on He, H2 and CH4 permeation through ZSM-5 polycrystalline membranes.

Molecular Dynamics Computer Simulation of Gas Permeation in Thin Silicalite Membranes. Pohl, P.I., Heffelfinger, G.S., Smith, D.M.: Molecular Physics, 89[6], 1725-31