The permeation of helium, nitrogen and carbon dioxide gas was studied using dual control volume grand canonical molecular dynamics methods which involved a combination of molecular dynamics simulation and grand canonical Monte Carlo. The adsorption isotherm and angle distribution within pores were analyzed in order to identify the permeation characteristics. The permeability and separation factor of pure gases and mixtures were also investigated with regard to changes in pressure, temperature and composition. The predicted properties were compared with experimental data. The separation mechanisms of pure and mixture systems were identified through the analyses of simulation results.

Molecular Dynamics Simulation of Gas Permeation Phenomena in a Microporous Silica Membrane. Chang, W., Lee, T.Y.: Chemical Engineering Science, 2006, 61[12], 3974-85