DOI: 10.1063/1.471391. Integral equation theory for Lennard-Jones fluids: The bridge function and applications to pure fluids and mixtures

Integral equation theory for Lennard-Jones fluids: The bridge function and applications to pure fluids and mixtures

10.1063/1.471391

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The pure Lennard-Jones fluid and various binary mixtures of Lennard-Jones fluids are studied by both molecular dynamics simulation and with a new integral equation which is based on that proposed by Duh and Haymet recently [J. Chem. Phys. 103, 2625 (1995)]. The structural and thermodynamic properties calculated from this integral equation show excellent agreement with simulations for both pure fluids and mixtures under the conditions which we have studied. For mixtures, the effect of deviations from the Lorentz-Berthelot (LB) mixing rules for the interaction parameters between unlike species is studied. Positive deviations from the nonadditivity of the molecular cores leads to an entropy driven tendency for the species to separate. This tendency persists even in the presence of a deviation from the LB rule for the energy parameter which enhances the attraction of the unlike species. On the other hand, in the case of negative deviations from nonadditivity, the tendency for association may be either energy or entropy driven, depending on the size ratio.

Bibliography

Duh, D.-M., & Henderson, D. (1996). Integral equation theory for Lennard-Jones fluids: The bridge function and applications to pure fluids and mixtures. The Journal of Chemical Physics, 104(17), 6742â6754.

Authors 2

Der-Ming Duh (first)
Douglas Henderson (additional)

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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:14 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 11:12 a.m.)
Indexed	1 month ago (July 14, 2025, 11:26 p.m.)
Issued	29 years, 3 months ago (May 1, 1996)
Published	29 years, 3 months ago (May 1, 1996)
Published Print	29 years, 3 months ago (May 1, 1996)

Funders 0

None

BibTeX

@article{Duh_1996, title={Integral equation theory for Lennard-Jones fluids: The bridge function and applications to pure fluids and mixtures}, volume={104}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.471391}, DOI={10.1063/1.471391}, number={17}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Duh, Der-Ming and Henderson, Douglas}, year={1996}, month=may, pages={6742–6754} }

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