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Self-Consistent Treatment of Repulsive and Attractive Forces in Nonuniform Liquids

1995; American Physical Society; Volume: 75; Issue: 14 Linguagem: Inglês

10.1103/physrevlett.75.2694

1092-0145

John D. Weeks, Robin L. B. Selinger, Jeremy Q. Broughton,

Material Dynamics and Properties

Structural and thermodynamic properties of a nonuniform liquid are related to those of a reference fluid with purely repulsive intermolecular forces in an external field. A new equation for that field derived from the Yvon-Born-Green hierarchy permits a self-consistent description of correlations induced by the exact repulsive forces and a mean field treatment of the attractive forces. Predictions of the theory for drying effects at repulsive walls and for the liquid-vapor interface are compared to molecular dynamics simulations.