DOI: 10.1063/1.453313. The solution of the hypernetted chain and Percus–Yevick approximations for fluids of hard nonspherical particles. Results for hard ellipsoids of revolution

The solution of the hypernetted chain and Percus–Yevick approximations for fluids of hard nonspherical particles. Results for hard ellipsoids of revolution

10.1063/1.453313

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

In this paper we describe a general approach which allows the hypernetted chain (HNC) and Percus–Yevick (PY) integral equation theories to be solved numerically for fluids of hard nonspherical particles. Explicit results are given for fluids of hard ellipsoids of revolution and comparisons are made with recent Monte Carlo calculations. It is found that for dense systems of highly anisotropic ellipsoids the HNC and PY closures give significantly different results. The HNC theory is superior predicting the existance of a nematic phase in qualitative agreement with computer simulations. The PY approximation strongly and erroneously suggests that the isotropic phase is stable throughout the liquid regime.

Bibliography

Perera, A., Kusalik, P. G., & Patey, G. N. (1987). The solution of the hypernetted chain and PercusâYevick approximations for fluids of hard nonspherical particles. Results for hard ellipsoids of revolution. The Journal of Chemical Physics, 87(2), 1295â1306.

Authors 3

A. Perera (first)
P. G. Kusalik (additional)
G. N. Patey (additional)

References 25 Referenced 115

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10.1080/00268977400102161 / Mol. Phys. (1974)
10.1016/0021-9991(85)90171-8 / J. Comp. Phys. (1985)
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10.1080/00268978500101971 / Mol. Phys. (1985)
10.1016/0009-2614(84)85029-0 / Chem. Phys. Lett. (1984)
{'key': '2024021004591920800_r11', 'first-page': 'C3', 'volume': '40', 'year': '1979', 'journal-title': 'J. Phys. Paris'} / J. Phys. Paris (1979)
10.1080/00268978100100041 / Mol. Phys. (1981)
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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 1:26 a.m.)
Indexed	3 months, 1 week ago (May 28, 2025, 10:23 a.m.)
Issued	38 years, 1 month ago (July 15, 1987)
Published	38 years, 1 month ago (July 15, 1987)
Published Print	38 years, 1 month ago (July 15, 1987)

Funders 0

None

BibTeX

@article{Perera_1987, title={The solution of the hypernetted chain and Percus–Yevick approximations for fluids of hard nonspherical particles. Results for hard ellipsoids of revolution}, volume={87}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.453313}, DOI={10.1063/1.453313}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Perera, A. and Kusalik, P. G. and Patey, G. N.}, year={1987}, month=jul, pages={1295–1306} }

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