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We calculated the spatial distribution of reduced density and pairdistribution function (PDF) of solvent hard spheres near a solute usingthree-dimensional Ornstein-Zernike (OZ) equations coupled with closures inwhich Percus-Yevick (PY) and hypernetted-chain (HNC) approximations wereemployed or bridge functions (BFs) proposed by Verlet, Duh and Henderson, andKinoshita were incorporated. The solute was formed by two solvent hard spheresin contact with each other, with the result that the system is notradial-symmetric, necessitating the extension of Verlet, Duh-Henderson, andKinoshita BFs to three-variable functions considered in the Cartesiancoordinate system. The results were compared with those from grand canonicalMonte Carlo (MC) simulation. In terms of the PDF, HNC is superior to PY in thesense that the results from the former are closer to those from MC. Theincorporation of the three BFs makes the results further closer to those fromMC. The three BFs share almost the same performance for a solute immersed in aone-component solvent at the infinite-dilution limit. Analyses on the tripletdistribution function (TDF) were also performed. It was found that in terms ofthe TDF the incorporation of the BFs does not necessarily lead to improvement.

Spatial distribution of reduced density of hard spheres near a  hard-sphere dimer: Results from three-dimensional Ornstein-Zernike equations  coupled with several different closures and from grand canonical Monte Carlo  simulation