Nonequilibrium molecular dynamics simulations of transport and separation of gas mixtures in nanoporous materials
The nonequilibrium molecular dynamics simulations of transport and separation of a binary gas mixture through a porous membrane with interconnected pores of distributed sizes are reported. The membrane is modeled by a three-dimensional disordered molecular network of interconnected pores consisting of tens of thousands of atoms, based on a Voronoi tessellation of space. Results are presented for transport and adsorption of the gases, including the existence of an optimal pore structure for maximum separation of the gases.
Xu
L
Department of Chemical Engineering, University of Southern California, Los Angeles, California 90089-1211, USA.
Sahimi
M
Tsotsis
TT