A Study of Solid-Liquid Interface by Computer Simulation

The Monte Carlo simulation technique is applied to the study of two models of solid-liquid interface: Lennard-Jones fluid near a hard and soft plane wall. The following characteristic physical quantities for elucidation of the behaviour of the fluid in the interface region were calculated: density profiles, pair correlation functions, potential energy profiles, profiles of the pressure tensor components, surface tension and excess values of number density, potential energy and entropy density. All these quantities were calculated at different thermodynamic points in order to establish their dependence on the temperature and density. An unexpected result is that a hard wall in its vicinity induces a decrease of the order in the Lennard-Jones fluid in contrast to that of a soft wall.