A novel non-equilibrium molecular dynamics method introduced in 1994 and its application to investigations of the transport properties of gases and dense fluids within strongly inhomogeneous pore structures were reviewed. In this technique molecular simulations were conducted under realistic non-equilibrium (experimental) conditions thus enabling direct insight into the underlying microscopic processes taking place during transport within pores. The case studies reviewed establish the versatility and scope of the non-equilibrium molecular dynamics technique and also demonstrated its significant advantages over prior molecular simulation procedures as a tool to assist in the design and tailoring of novel nanopore systems.

Computer Simulation of Diffusion within and through Membranes using Nonequilibrium Molecular Dynamics. MacElroy, J.M.D.: Korean Journal of Chemical Engineering, 2000, 17[2], 129-42