Molecular transportation phenomena of simple liquids through a nanoporous graphene membrane

The mechanism of pressure-driven transport of simple liquid through a nanoporous graphene membrane has been analyzed using nonequilibrium molecular dynamics simulation. In this study, we investigate liquid dynamics properties such as local density, pressure variation, and local viscosity depending on the flow region. With movement of the specular reflection wall at the end of the front and back reservoirs, a pressure difference occurs mainly due to the change in the relative distance between the liquid molecules in the corresponding reservoir. The interfacial pressure difference strongly depends on the intermolecular force of the graphene membrane governed by the layered structure of the simple liquid and the applied flow velocity. The local viscosity was calculated for a nanochannel of simple liquid sheared by graphene walls. The liquid velocity adjacent to the pore edge was considered as the slip velocity, which provides updates in the Sampson flow equation. We observed that the entrance interfacial pressure and higher local viscosity in the vicinity of the graphene membrane, which are associated with the optimized definition of the wall-liquid boundary near the pore edge, play a critical role in the permeation of simple liquids through the nanoporous graphene membrane.