Molecular Dynamics Simulation of Fluid Transport in Nanoscale Pore of Porous Medium

摘要

In this paper, the Poiseuille water flow inside a nanosized channel style pore formed by two solid parallel walls is studied using molecular dynamics (MD) simulation. Alumina has been chosen as the material of the wall. The flow is initiated by applying a uniform external force on each water molecule inside the channel. Periodic boundary conditions are imposed for the simulation. 12-6 L-J potentials are chosen in the simulation to describe H_2O-H_2O molecule interactions as well as H_2O-Al_2O_3 molecule interactions. The present work aims at finding that, in the process of hemodialysis, how the filtration velocity and slip boundaries inside the pore of a filtration membrane are affected by the magnitude of the applied external force and how the results are different from that of the simplified Kedem-Ketchalsky (1958) equations employing the present physical parameters.