Molecular Dynamics (MD) is an operative and powerful tool for forecasting of structural and performance characteristics of membranes. In the current research, the simulation techniques of MD and Grand Canonical Monte Carlo (GCMC) were used to predict diffusivities, solubilities, and permeabilities of gaseous penetrants of oxygen (O2), nitrogen (N2), and carbon dioxide (CO2) through a tiny cell of polyvinyl acetate (PVAc) membrane. Diffusion coefcients of the penetrants were predicted via the NVT ensemble of MD simulation employing the condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force feld up to a simulation time of 500 ps and their solubilities were predicted by employing the GCMC method. Then accordingly, the CO2, N2, and O2 penetrants’ permeabilities through the PVAc membrane were calculated as 4.661, 0.304, and 0.034 Barrer. The MD simulated permeabilities showed 9.8, 35.3, and 52.1 % of relative errors, respectively, as compared with the experimentally measured ones. The simulated results reveal acceptable accuracies.
