Comparison of Monte Carlo data and Percus-Yevick calculations of molecular pair correlation functions of a solute molecule in a simple liquid

被引：1

作者：

Franosch, T ^{[1
]}

Singh, AP ^{[1
]}

机构：

[1] Tech Univ Munich, Dept Phys, D-85747 Garching, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 110卷 / 12期

关键词：

D O I：

10.1063/1.478481

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：

The solutions of the Percus-Yevick integral equation are compared with Monte Carlo results for different heteronuclear hard-core dumbbells immersed in a one- or two-component hard-sphere liquid for packing fractions up to 0.45. It is shown that the Percus-Yevick theory provides an accurate description even for the angular correlations induced by the anisotropic solute-solvent interaction. (C) 1999 American Institute of Physics. [S0021-9606(99)51712-1].

引用

页码：5831 / 5835

页数：5

共 13 条

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Franosch, T.
Singh, A.P.
1997, (107):
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PHYSICAL REVIEW A, 1982, 25 (05): : 2721 - 2726
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Wang, Qifei
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Nicholson, Donald M.
Thomas, J. Brock
PHYSICAL REVIEW E, 2010, 81 (06):
[8] STRUCTURE FACTORS OF POLYDISPERSE SYSTEMS OF HARD-SPHERES - A COMPARISON OF MONTE-CARLO SIMULATIONS AND PERCUS-YEVICK THEORY
FRENKEL, D
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JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (08): : 4625 - 4630
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Leung, WK
Needs, RJ
COMPUTATIONAL METHODS IN ENGINEERING AND SCIENCE, PROCEEDINGS, 2003, : 829 - 832
[10] COMPARISONS OF MONTE-CARLO AND RISM CALCULATIONS OF PAIR CORRELATION-FUNCTIONS
CHANDLER, D
HSU, CS
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JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (11): : 5231 - 5234

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