Nanochannel flow past permeable walls via molecular dynamics

Abstract

The nanochannel flow past permeable walls with nanopores is investigated by molecular dynamics (MD) simulations, including the density distribution, velocity field, molecular penetration mechanism and surface friction coefficient. A low density distribution has been found at the gas-wall interface demonstrating the low pressure region. In addition, there exists a jump of the gas density on the permeable surface, which indicates the discontinuity of the density distribution across the permeable surface. On the other hand, the nanoscale vortices are observed in nanopores of the permeable wall, and the reduced mass flux of the flow in nanopores results in a shifted hydrodynamic boundary above the permeable surface. Particularly the slip length of the gas flow on the permeable surface is pronounced a non-linear function of the molecular mean free path, which produces a large value of the tangential momentum accommodation coefficient (TMAC) and a big portion of the diffusive refection. Moreover, the gas-gas interaction and multi-collision among gas molecules may take place in nanopores, which contribute to large values of TMAC. Consequently the boundary friction coefficient on the permeable surface is increased because of the energy dissipation consumed by the nanoscale vortices in nanopores. The molecular boundary condition provides us with a new picture of the nanochannel flow past the permeable wall with nanopores.

A mean free path approach to the micro/nanochannel gas flows

“…Interestingly, the molecular MFP can also be calculated by averaging recorded individual free paths in molecular dynamics (MD) simulations [25][26][27][28][29]. MD simulations of the rarefied gas flows not only tackle the motion of gas molecules, but model the gas-surface interactions such as gas adsorption [30,31]. The distances travelled by gas molecules between every two successive collisions are calculated in MD simulations.…”