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

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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.