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

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

2007-10-05

arxiv.org/abs/0710.1168v1

J. Chem. Phys. 127, 054701 (2007)

Physics

Condensed Matter

Statistical Mechanics

Scientific paper

10.1063/1.2753500

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.

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