DEVELOPMENT OF COMPUTER SIMULATION ON THE MECHANISM OF GAS SEPARATION THROUGH CARBON MOLECULAR SIEVE MEMBRANES

Computer simulation of the mechanism of gas separation through carbon molecular sieve membranes (CMSM) has been developed in recent years, including the development and choice of simulation methods, and the non-equilibrium molecular dynamics method. Basic principles and implementation methods of the simulation of the mechanism of gas separation through CMSM using a dual control volume grand canonical molecular dynamics method are presented in detail. The problems involved in simulation studies are reported and future developments are proposed. It is also indicated that the numerical values for permeability between simulation and experiment have no direct comparison in the simulation studies reported, and some possible reasons and proposals for solving the problems are also given.