The interfacial density profile of a Lennard-Jones fluid in contact with a (100) Lennard-Jones wall and its relationship to idealized fluid/wall systems: A Monte Carlo simulation

Abstract

Using the Monte Carlo simulation method, we study the interfacial liquid density profile for several systems; Lennard-Jones (L-J) fluid/L-J (100) solid fcc face, L-J fluid/L-J (10–4) wall, L-J fluid/’’Boltzmann averaged’’ wall, L-J fluid/hard wall, and hard-sphere fluid/Boltzmann averaged wall. Upon comparing the simulation results, we conclude that the Boltzmann averaged wall is a good effective one-dimensional potential for a (100) structured wall, and that the attractive interactions between the fluid atoms significantly influence the interfacial fluid density profile.