The Comparative Study of Non-Equilibrium and Equilibrium MD Simulation Results on Gas Flow in Nanopore

Abstract

Now the non-equilibrium MD simulations are frequently used to study the gas flow characteristic at nanoscale. In the non-equilibrium MD simulations, one force which is several magnitude orders larger than the actual force was added on all gas molecules. Its very necessary to study whether such large force added in non-equilibrium MD simulation will affect the simulation results. The present paper carried out the comparative studies on the simulation results of gas flow in nanopores by non-equilibrium and equilibrium MD. The gas number density profile and the gas molecular mean free path are studied in this paper, our simulation results indicate that both non-equilibrium and equilibrium MD produce no obvious difference on simulation results of the gas number density profile and the gas molecular mean free path. It could be concluded that even the force added on every gas molecules is very large in non-equilibrium MD simulation; the added force doesnt obviously affect the simulation results.