Structural and dielectric properties of dipolar hard sphere mixtures: Reference hypernetted chain and pertubation theory results

1989 ◽  
Vol 91 (11) ◽  
pp. 7063-7074 ◽  
Author(s):  
Pil H. Lee ◽  
Branka M. Ladanyi
Keyword(s):  
Dielectric Properties ◽  
Hard Sphere ◽  
Hypernetted Chain ◽  
Pertubation Theory

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.

Molecular dynamics of a hard-sphere fluid between two walls: a comparison with the three-point extension hypernetted chain approximation

1990 ◽  
Vol 175 (1-2) ◽  
pp. 111-116 ◽  
Author(s):  
José Alejandre ◽  
Marcelo Lozada-Cassou ◽  
Enrique González-Tovar ◽  
Gustavo A. Chapela
Keyword(s):  
Molecular Dynamics ◽  
Hard Sphere ◽  
Hard Sphere Fluid ◽  
Point Extension ◽  
Hypernetted Chain ◽  
Chain Approximation

scholarly journals Structure and thermodynamics of the dipolar hard sphere fluid from the reference‐hypernetted chain equation with minimized free energy

1986 ◽  
Vol 85 (5) ◽  
pp. 2916-2921 ◽  
Author(s):  
F. Lado ◽  
M. Lombardero ◽  
E. Enciso ◽  
S. Lago ◽  
J. L. F. Abascal
Keyword(s):  
Free Energy ◽  
Hard Sphere ◽  
Hard Sphere Fluid ◽  
Chain Equation ◽  
Hypernetted Chain
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