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Simulation Performance of a Non-Equilibrium Molecular Dynamics Method Using Density Difference as Driving Force

Abstract The simulation performance of two NEMD algorithms, the constant density difference (DD) and the constant chemical potential difference (CPD) methods, has been compared in fluctuations of molar flux for He and CH4 permeation across the ZSM-5 membrane. The CPD method and the DD method are found to give almost the same performance; however, the former seems slightly superior to the latter in terms of low fluctuations of molar flux though the former needs more CPU time than the latter. An advantage of the DD method is that it can simulate the mixed-gas permeation through a membrane under the specification of high and low pressures and the composition of feed gas. It is shown that the density profile of permeating gas could provide important information about the relative resistance at the entrance, inside, and exit regions for permeation.