Structure of a simple fluid near a wall. II. Comparison with Monte Carlo

Abstract

Monte Carlo methods are used to calculate density profiles of a dense simple fluid, interacting through a pair potential containing a hard‐sphere core and truncated Lennard‐Jones attractive tail, near a hard repulsive wall. The results are compared with integral–equation calculations based on the wall‐particle Ornstein–Zernike equation, with closure approximations such as EXP. The integral equations fail to show several features of the Monte Carlo results, namely dependence on the distance at which the Lennard‐Jones attraction is truncated, and the accumulation of conjugate vapor phase near the wall, which tends to suppress oscillations in the profiles.