Molecular simulation of pressure-driven fluid flow in nanoporous membranes

An extended nonequilibrium molecular dynamics technique has been developed to investigate the transport properties of pressure-driven fluid flow in thin nanoporous membranes. Our simulation technique allows the simulation of the pressure-driven permeation of liquids through membranes while keeping a constant driving pressure using fluctuating walls. The flow of argon in the liquid state was simulated on applying an external pressure difference of 2.4x10(6) Pa through the slitlike and cylindrical pores. The volume flux and velocity distribution in the membrane pores were examined as a function of pore size, along with the interaction with the pore walls, and these were compared with values estimated using the Hagen-Poiseuille flow. The calculated velocity strongly depends on the strength of the interaction between the fluid and the atoms in the wall when the pore size is approximately < 20 sigma. The calculated volume flux also shows a dependence on the interaction between the fluid and the atoms in the wall. The Hagen-Poiseuille law overestimates or underestimates the flux depending on the interaction. From the analysis of calculated results, a good linear correlation between the density of the fluid in the membrane pores and the deviation of the flux estimated from the Hagen-Poiseuille flow was found. This suggests that the flux deviation in nanopore from the Hagen-Poiseuille flow can be predicted based on the fluid density in the pores.