Hard-sphere radial distribution function from the residual chemical potential

被引:15
作者
Boublik, Tomas [1 ]
机构
[1] JE Purkynie Univ, Dept Chem, Prague, Czech Republic
[2] Charles Univ Prague, Dept Phys & Macromol Chem, Prague 12840, Czech Republic
关键词
D O I
10.1080/00268970601014831
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 method of determining the radial distribution function on the basis of expressions for the residual chemical potential of hard spheres and of the infinitely diluted mixture of a hard dumbbell (originated from overlapping of two spheres) in hard spheres is revised. The enlarged hard dumbbell (instead of the standard one used in our previous study [T. Boublik, Molec. Phys. 59, 775 (1986)]) is considered for determining its geometric functionals-a volume, surface area and mean radius; these quantities characterize hard-body geometry in the (self-consistent) expressions used for the residual chemical potentials. New formulas for the characteristic geometric quantities and improved expressions for the residual chemical potential result in an improvement of predictions of the radial distribution function for the larger reduced distances and enable an application of the method to inhomogeneous systems; the case of hard-sphere fluids near a hard wall is studied. The present version of the theory was successfully applied to pure hard-sphere fluids and binary mixtures with densities as high as rho* = 0.925.
引用
收藏
页码:3425 / 3433
页数:9
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