Molecular dynamics simulations of transport and separation of supercritical carbon dioxide-alkane mixtures in supported membranes

摘要: Abstract The results of extensive nonequilibrium molecular dynamics (MD) simulations flow and transport several binary mixtures CO 2 an n -alkane chain, from CH 4 to C H 10 , through a model porous membrane composed three pores in series with significantly different sizes the presence external pressure gradient, are reported. technique that we use for is combination configurational-bias Monte Carlo method (used efficient generation models chains) dual control-volume grand-canonical MD method. selectivity changes qualitatively as length alkane chain increases, resulting high separation factors favor alkanes. Moreover, find that, under supercritical conditions, unusual phenomena occur give rise direction - pressure-dependent permeabilities fluids. results, which also agreement continuum formulation problem, indicate composite nature gives direction-dependent permeabilities. Hence, modeling fluid materials type morphology considered this paper (such supported membranes) would require using effective depend on both drop along it applied materials.