FREE-ENERGY DENSITY FUNCTIONAL FOR THE INHOMOGENEOUS HARD-SPHERE FLUID - APPLICATION TO INTERFACIAL ADSORPTION

被引:340
作者
KIERLIK, E
ROSINBERG, ML
机构
[1] Laboratoire de Structure et Reactivité Aux Interfaces, Université Pierre et Marie Curie, Bâtiment F, 75230 Paris, Cedex 05
来源
PHYSICAL REVIEW A | 1990年 / 42卷 / 06期
关键词
D O I
10.1103/PhysRevA.42.3382
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
We propose a simplified version of the free-energy density functional for the inhomogeneous hard-sphere fluid mixture recently derived by Rosenfeld [Phys. Rev. Lett. 63, 980 (1989)]. This new functional, which requires four distinct weight functions, generates a triplet-direct-correlation function for the one-component fluid, which is in good agreement with Monte Carlo simulation results. It also performs well in describing the density profile of the hard-sphere fluid in contact with hard and soft walls. Yet, it is not suitable for studying the freezing transition. © 1990 The American Physical Society.
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页码:3382 / 3387
页数:6
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