Computer simulation of the liquid–solid–vapour contact angle

Abstract

A molecular dynamics simulation procedure has been used to determine the angle of contact, θ, between a gas, a liquid and a plane solid surface. The molecules in the fluid phases interact with one another according to a Lennard-Jones (12, 6) potential and with the solid surface according to a (9, 3) potential. It is found that Young's equation γ_SV=γ_LV cos θ+γ_SL, where the γ's are surface tensions, is incapable of representing the observed results.