Molecular dynamics studies of surface difference effect on gas separation by zeolite membranes

The permeation of CO2/N-2 gas mixture through zeolite membranes was investi gated by molecular dynamics (MD) study. MD calculation successfully reprodu ced the experimental results of CO2/N-2 Separation by NaY membrane, further more, the surface difference effect on gas separation was examined using th e NaA zeolite (100) surface and its (111) surface. The CO2/N-2 separation f actor of the (111) surface was much lower than that of the (100) surface. T his was caused by the difference in surface structure, since the pore struc tures of both models were the same.