DOI: 10.1063/1.477899. Vapor-liquid equilibria of square-well spheres

Vapor-liquid equilibria of square-well spheres

10.1063/1.477899

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Results of molecular dynamics (MD) simulations on square-well fluids with λ=1.25, 1.375, 1.5, 1.75, and 2.0 are presented. The calculation of vapor-liquid equilibrium was performed by isochoric integration of the liquid NVE data to obtain the free energy of the liquid and equating this to the vapor free energy from a modified virial equation. The saturation pressure was investigated and compared with that from Monte Carlo simulation and second-order analytical perturbation theory. The vapor pressures from the isochoric integration technique are shown to be smoother than previous results, permitting accurate estimation of the effect of the square-well width on acentric factor. With the saturated properties from molecular dynamics, the f value used in Kofke’s Gibbs-Duhem integration was calculated and was found to be nearly constant. The related integration of the Clapeyron equation was implemented as a check on thermodynamic consistency. Vapor pressures presented here are consistent to within 2%.

Bibliography

Elliott, J. R., & Hu, L. (1999). Vapor-liquid equilibria of square-well spheres. The Journal of Chemical Physics, 110(6), 3043â3048.

Authors 2

J. Richard Elliott (first)
Liegi Hu (additional)

References 14 Referenced 106

10.1063/1.462080 / J. Chem. Phys. (1992)
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{'key': '2024021100432357500_r10'}
10.1063/1.1672048 / J. Chem. Phys. (1969)
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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:17 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 7:43 p.m.)
Indexed	2 months, 3 weeks ago (June 9, 2025, 10:27 p.m.)
Issued	26 years, 6 months ago (Feb. 8, 1999)
Published	26 years, 6 months ago (Feb. 8, 1999)
Published Print	26 years, 6 months ago (Feb. 8, 1999)

Funders 0

None

BibTeX

@article{Elliott_1999, title={Vapor-liquid equilibria of square-well spheres}, volume={110}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.477899}, DOI={10.1063/1.477899}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Elliott, J. Richard and Hu, Liegi}, year={1999}, month=feb, pages={3043–3048} }

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