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

Mika Matsuo; Yuka Nakamura; Masahiro Kinoshita; Ryo Akiyama

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arXiv · 2311.05893

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

Mika Matsuo·Yuka Nakamura·Masahiro Kinoshita·Ryo Akiyama

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Abstract

We calculated the spatial distribution of reduced density and pair distribution function (PDF) of solvent hard spheres near a solute using three-dimensional Ornstein-Zernike (OZ) equations coupled with closures in which Percus-Yevick (PY) and hypernetted-chain (HNC) approximations were employed or bridge functions (BFs) proposed by Verlet, Duh and Henderson, and Kinoshita were incorporated. The solute was formed by two solvent hard spheres in contact with each other, with the result that the system is not radial-symmetric, necessitating the extension of Verlet, Duh-Henderson, and Kinoshita BFs to three-variable functions considered in the Cartesian coordinate system. The results were compared with those from grand canonical Monte Carlo (MC) simulation. In terms of the PDF, HNC is superior to PY in the sense that the results from the former are closer to those from MC. The incorporation of the three BFs makes the results further closer to those from MC. The three BFs share almost the same performance for a solute immersed in a one-component solvent at the infinite-dilution limit. Analyses on the triplet distribution function (TDF) were also performed. It was found that in terms of the TDF the incorporation of the BFs does not necessarily lead to improvement.

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Mika Matsuo, Yuka Nakamura, Masahiro Kinoshita, Ryo Akiyama. 2023-11-10. 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. https://arxiv.org/abs/2311.05893

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