Fundamental measure theory for hard-sphere mixtures revisited: the White Bear version

被引:626
作者
Roth, R
Evans, R
Lang, A
Kahl, G
机构
[1] Max Planck Inst Met Res, D-70689 Stuttgart, Germany
[2] Univ Stuttgart, Inst Theoret & Angew Phys, D-70569 Stuttgart, Germany
[3] Univ Bristol, HH Wills Phys Lab, Bristol BS8 1TL, Avon, England
[4] Vienna Univ Technol, Inst Theoret Phys, A-1040 Vienna, Austria
[5] Vienna Univ Technol, CMS, A-1040 Vienna, Austria
关键词
D O I
10.1088/0953-8984/14/46/313
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
We develop a density functional for hard-sphere mixtures which keeps the structure of Rosenfeld's fundamental measure theory (FMT) whilst inputting the Mansoori-Camahan-Starling-Leland bulk equation of state. Density profiles for the pure hard-sphere fluid and for some binary mixtures adsorbed at a planar hard wall obtained from the present functional exhibit some improvement over those from the original FMT. The pair direct correlation function c((2))(r) of the pure hard-sphere fluid, obtained from functional differentiation, is also improved. When a tensor weight function is incorporated for the pure system our functional yields a good description of fluid-solid coexistence and of the properties of the solid phase.
引用
收藏
页码:12063 / 12078
页数:16
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