Supercritical fluids in porous composite materials: Direction-dependent flow properties

Abstract

The results of extensive nonequilibrium molecular dynamics simulations of flow and transport of a pure fluid, as well as a binary fluid mixture, through a porous material composed of a macropore, a mesopore, and a nanopore, in the presence of an external pressure gradient, are reported. We find that under supercritical conditions, unusual phenomena occur that give rise to direction-dependent and pressure-dependent permeabilities for the fluids' components. The results, which are also in agreement with a continuum formulation of the problem, indicate that the composite nature of the material, coupled with condensation, give rise to the direction-dependent permeabilities. Therefore, modeling flow and transport of fluids, in the supercritical regime, in porous materials with the type of morphology considered in this paper (such as supported porous membranes) would require using effective permeabilities that depend on both the external pressure drop and the direction along which it is applied to the materials.