Direct calculation of radial distribution function for hard‐sphere chains

1996 ◽  
Vol 105 (18) ◽  
pp. 8262-8265 ◽  
Author(s):  
Yiping Tang ◽  
Benjamin C.‐Y. Lu
Keyword(s):  
Distribution Function ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Hard Sphere ◽  
Direct Calculation

scholarly journals Erratum: “Hard sphere radial distribution function again” [J. Chem. Phys. 123, 024501 (2005)]

2006 ◽  
Vol 124 (14) ◽  
pp. 149902 ◽  
Author(s):  
Andrij Trokhymchuk ◽  
Ivo Nezbeda ◽  
Jan Jirsák ◽  
Douglas Henderson
Keyword(s):  
Distribution Function ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Hard Sphere ◽  
Chem Phys

scholarly journals Radial Distribution Function for a Hard Sphere Liquid: A Modified Percus-Yevick and Hypernetted-Chain Closure Relations

2021 ◽  
Author(s):  
Felipe Carvalho ◽  
João Pedro Braga
Keyword(s):  
Distribution Function ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Hard Sphere ◽  
Closure Relation ◽  
Hard Sphere Liquid ◽  
Hypernetted Chain ◽  
Closure Relations ◽  
Chain Approximation ◽  
New Strategies

Establishment of the radial distribution function by solving the Ornstein-Zernike equation is still an important problem, even more than a hundred years after the original paper publication. New strategies and approximations are common in the literature. A crucial step in this process consists in defining a closure relation which retrieves correlation functions in agreement with experiments or molecular simulations. In this paper, the functional Taylor expansion, as proposed by J. K. Percus, is applied to introduce two new closure relations: one that modifies the Percus‑Yevick closure relation and another one modifying the Hypernetted-Chain approximation. These new approximations will be applied to a hard sphere system. An improvement for the radial distribution function is observed in both cases. For some densities a greater accuracy, by a factor of five times compared to the original approximations, was obtained.

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