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.
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Authors
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Joost De Gussem
Delft Technical University
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Erin McGarrity
Delft Technical University