Jim Lutsko

Jim Lutsko

My interests include Statistical Physics; Crystallization; Density Functional Theory, Simulation methods - particularly rare event techniques, Protein physics, Granular physics and Crystal Growth. I am based in the Physics of Complex Systems and Statistical Mechanics group at the Universite Libre de Bruxelles.

[066] Density functional theory of inhomogeneous liquids. I. The liquid-vapor interface in Lennard-Jones fluids

James F. Lutsko, "Density functional theory of inhomogeneous liquids. I. The liquid-vapor interface in Lennard-Jones fluids", J. of Chemical Physics, 127, 54701 (2007) http://jimlutsko.github.io/files/Lutsko_JCP_2007.pdf

Abstract

A simple model is proposed for the direct correlation function (DCF) for simple fluids consisting of a hard-core contribution, a simple parametrized core correction, and a mean-field tail. The model requires as input only the free energy of the homogeneous fluid, obtained, e.g., from thermodynamic perturbation theory. Comparison to the DCF obtained from simulation of a Lennard-Jones fluid shows this to be a surprisingly good approximation for a wide range of densities. The model is used to construct a density functional theory for inhomogeneous fluids which is applied to the problem of calculating the surface tension of the liquid-vapor interface. The numerical values found are in good agreement with simulation.