Incorporation of an Improved Radial Distribution Function into Classical DFT

ORAL

Abstract

An expression for the radial distribution function $g(\vec{r})$ for a fluid can be found using classical density functional theory. We use this expression in place of the mean-field value ({\it e.g.}, $g=1$ for Lennard Jones fluids) in the excess Helmholtz free energy functional for the pair interactions to achieve self-consistent density profiles. We will discuss the differences found with this improved choice for $g(\vec{r})$ compared to other, simpler approximations. We will show results for liquid-vapor systems containing hard-sphere fluids with Lennard-Jones and dipolar interactions.

Authors

  • Joost De Gussem

    Delft Technical University

  • Erin McGarrity

    Delft Technical University