Molecular Dynamics Simulation of a Small Drop of Liquid Argon

摘要

Results for molecular dynamics simulation method of small liquid drops of argon (N = 1200-14400 molecules) at 94.4 K through a Lennard-Jones intermolecular potential are presented in this paper as a preliminary study of drop systems. We have calculated the density profiles p(r), and from which the liquid and gas densities ρ/ and ρ_g, the position of the Gibbs' dividing surface Ro, the thickness of the interface d, and the radius of equimolar surface R_e can be obtained. Next we have calculated the normal and transverse pressure tensor p_N(r) and p_T(r) using rrving-Kirkwood method, and from which the liquid and gas pressures p_l and p_g, the surface tension γ_s, the surface of tension R_s, and Tolman's length 5 can be obtained. The variation of these properties with N is applied for the validity of Laplace's equation for the pressure change and Tolman's equation for the effect of curvature on surface tension through two routes, thermodynamic and mechanical.