Density profiles and pair correlation functions of Lennard-Jones fluids near a hard wall

Abstract

We numerically solve the inhomogeneous Percus-Yevick equation for a system of particles interacting with each other through a Lennard-Jones potential in the vicinity of a flat impenetrable wall. The density profile and pair correlation function are determined self-consistently. We obtain density profiles which are, at least close to the wall, in good agreement with Monte Carlo results for low to intermediate densities. In one case for which a comparison of the entire profile with a Monte Carlo calculation is possible, we also obtain encouraging results. © 1986 American Institute of Physics.