Nonequilibrium molecular dynamics simulations of transport and separation of gas mixtures in nanoporous materials

The nonequilibrium molecular dynamics simulations of transport and separati on of a binary gas mixture through a porous membrane with interconnected po res of distributed sizes are reported. The membrane is modeled by a three-d imensional disordered molecular network of interconnected pores consisting of tens of thousands of atoms, based on a Voronoi tessellation of space. Re sults are presented for transport and adsorption of the gases, including th e existence of an optimal pore structure for maximum separation of the gase s.