A self-consistent weighted-density-functional approach to the structure of simple fluids

被引:6
|
作者
Patra, CN [1 ]
Ghosh, SK [1 ]
机构
[1] Bhabha Atom Res Ctr, Chem Grp, RC & CD Div, Theoret Chem Sect, Bombay 400085, Maharashtra, India
来源
JOURNAL OF CHEMICAL PHYSICS | 2002年 / 116卷 / 22期
关键词
D O I
10.1063/1.1475757
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A self-consistent procedure for studying the structure of simple fluids is developed, where a modified density expression of Denton-Ashcroft version of weighted density approximation is used as a closure in the integral equation theory for the uniform fluids. The density equation uses the more accurate Carnahan-Starling equation of state and is made to satisfy the sum rule at contact. This new self-consistent approach is employed to predict the structure of nonuniform hard-sphere fluids near a hard wall. The calculated results on the radial distribution function and the density profiles are shown to compare well with the available simulation data. (C) 2002 American Institute of Physics.
引用
收藏
页码:9845 / 9849
页数:5
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