What question did this study set out to answer?

The research aims to understand the behavior of Lennard-Jones fluids using density functional theory.

May 6, 2026

Classical Density Functional Theory of Lennard-Jones Fluids: The Weighted-Density Approximation Revisited

Key Points

The research aims to understand the behavior of Lennard-Jones fluids using density functional theory.
Utilized the random phase approximation to approach density functional theory.
Minimized the full functional to obtain solvent profiles around solutes.
Considered various sizes of soft and hard spheres in both supercritical and subcritical conditions.
The solvent profiles closely match reference simulation profiles near the coexistence line.
The proposed method significantly reduces computational time from hours to a few tens of seconds.

Abstract

through the random phase approximation, valid in this situation. In the second step, various solutes are immersed in the solvent, and the solvent profiles are obtained by minimizing the full functional or equating to zero its gradient. The theory is illustrated here with Lennard-Jones atomic solvents around soft and hard spheres of various sizes, both in supercritical and subcritical conditions. When one approaches the coexistence line from the liquid region, the observed dewetting solvent profiles against cavities match almost perfectly the reference simulation profiles, numerically requiring only a few tens of seconds versus hours.

Classical Density Functional Theory of Lennard-Jones Fluids: The Weighted-Density Approximation Revisited

Key Points

Abstract

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