Separation of CH4/N2 gas mixture using MFI zeolite nanosheet: Insights from molecular dynamics simulation

The performance of the MFI zeolite membrane for the separation of the CH4/N2 gas mixtures was investigated in this research. The studied systems comprised MFI zeolite membrane and different ratios of CH4/N2 gas mixture. Molecular dynamics simulations, under the applied hydrostatic pressure, were done to study the separation of these gas molecules from each other. In addition, the effect of increasing system temperature on the separation process was explored. Also, the effect of feed composition on the separation of the CH4/N2 mixture was investigated. Various analyses, including the potential of the mean force of gas molecules, density map, density profile, permeance, and the van der Waals interactions energy, were done in detail. Results show that the N2 molecules can permeate across the channels of MFI zeolite and the methane molecules remain in the feed side in pure form. The maximum N2 permeance at 298 K through MFI zeolite was observed 3.43 × 105 GPU, which indicates the remarkable performance of MFI zeolite in the separation of CH4/N2 gas mixture. Therefore, this zeolite can be an appropriate membrane for the separation of the gas mixture with acceptable performance.