Molecular Dynamics Simulation of a Small Drop of Liquid Argon

Abstract

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 <TEX>${\rho}(r)$</TEX>, and from which the liquid and gas densities <TEX>${\rho}_l$</TEX> and <TEX>${\rho}_g$</TEX>, the position of the Gibbs' dividing surface <TEX>$R_o$</TEX>, the thickness of the interface d, and the radius of equimolar surface <TEX>$R_e$</TEX> can be obtained. Next we have calculated the normal and transverse pressure tensor <TEX>${\rho}_N(r)$</TEX> and <TEX>${\rho}_T(r)$</TEX> using Irving-Kirkwood method, and from which the liquid and gas pressures <TEX>${\rho}_l$</TEX> and <TEX>${\rho}_g$</TEX>, the surface tension <TEX>${\gamma}_s$</TEX>, the surface of tension <TEX>$R_s$</TEX>, and Tolman's length <TEX>${\delta}$</TEX> 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.