Non-equilibrium molecular dynamics for simulating permeation of gas mixtures through nanoporous carbon membranes.

Abstract

This paper deals with the computer modeling of permeation of a gas mixture through a nanoporous membrane by introducing a novel approach of non-equilibrium molecular dynamics (NEMD). A combination of the grand canonical ensemble (GCE or μVT) Monte Carlo (MC) technique and the boundary-driven NEMD method (Hafskjold et al., 1993; Ikeshoji and Hafskjold, 1994) is proposed for simulation of gas permeation based on the selective adsorption and surface diffusion mechanism