Hybrid Molecular Dynamics-Monte Carlo Simulations for the Properties of a Dense and Dilute Hard-Sphere Gas in a Microchannel

摘要

We present a hybrid method to study the properties of hard-sphere gas molecules confined between two hard walls of a microchannel. The coupling between Molecular Dynamics(MD) and Monte Carlo(MC) simulations is introduced in order to combine the advantages of the MD and MC simulations, by performing MD near the boundaries for the accuracy of the interactions with the wall, and MC in the bulk because of the low computational cost. The effect of different gas densities, starting from a rarefied gas to a dense had-sphere gas is investigated. We characterize the influence of different number densities and size of molecules on the equilibrium properties of the gas in a microchannel. The effect of the particle size on the simulation results, which is very small in case of a dilute gas, is increasing with the number density. Comparisons between MD, MC, and hybrid MD-MC simulation results are done, and comparisons between MD, MC, and hybrid MD-MC computational costs are outlined.