The effect of pore wall-liquid interaction on the liquid transport through a nanopore in a membrane was studied by an improved pressure-driven non-equilibrium molecular dynamics (NEMD) method. The NEMD results showed that pressures in the reservoirs were constant and were equal to the pressures externally exerted on the self-adjusting plates that drove the flow; pressures in the nanopore decreased monotonically in the stream-wise direction when the solid wall-liquid had weak or neutral interaction, but exhibited a different distribution pattern in the case of the solid wall-liquid exhibiting strong attractive interaction. The transport ability of the nanopore depended significantly on the pore wall-liquid interaction.
- Molecular dynamics simulation
- Pressure-Driven flow
- Solid Wall-Liquid interaction