Properties of a Dense Hard-Sphere Gas Near the Walls of a Microchannel

A mathematical model has been developed to characterize the effect of packing of molecules of a hard-sphere dense gas near the hard walls of a microchannel. Analytical techniques, Monte Carlo (MC) methods and Molecular Dynamics (MD) simulation methods have been used to characterize the influence of the characteristic parameters such as number density, reduced density, length of the system and molecular diameter on the equilibrium properties of the gas near the hard walls of the microchannel. The height and the position of the density oscillation peaks near the wall are characterized. Comparisons between MD and MC results for particles having different diameter are presented. For the same size of the particles and moderately dense gas, MC and MD results are similar, differences in the density profiles being limited only to the oscillatory region. For different particle sizes, MD and MC results are limited to a short distance near the wall for long size systems and moderately dense fluids. The effect of the boundary (particle size) on the simulation results is increasing with η (reduced density) and it is very small in case of a dilute gas. For small η and small particle size (R) relative to length of the system L, the height of the oscillations peaks is slowly increasing with R/L, and for high densities is always decreasing with R/L. The position of these peaks depends only on the size of the particles and when R is much smaller than L, it shows a small dependence on L.