Analyses on Diffusion Behaviors of Water, Na⁺ and Cl^- through the MFI Membranes by Molecular Simulations

To investigate the diffusion of water, Na + and Cl - in the MFI membrane system (Si/Al = 191), the grand canonical Monte Carlo (GCMC) method and the followed molecular dynamics (MD) simulations were used to predict the water absorption into aluminosilicate zeolite structure under various conditions of pressure and to determine the water and ions diffusion in the MFI membrane at different concentrations. The simulation results are consistent with the experimental data reported in the literature: as the separation proceeds, the salt ions concentration increase in the MFI membrane, and the diffusion coefficient of the water and salt ions decline.