Solid–liquid phase equilibrium for binary Lennard-Jones mixtures
10.1063/1.479084
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

Solid–liquid phase diagrams are calculated for binary mixtures of Lennard-Jones spheres using Monte Carlo simulation and the Gibbs–Duhem integration technique of Kofke. We calculate solid–liquid phase diagrams for the model Lennard-Jones mixtures: argon–methane, krypton–methane, and argon–krypton, and compare our simulation results with experimental data and with Cottin and Monson’s recent cell theory predictions. The Lennard-Jones model simulation results and the cell theory predictions show qualitative agreement with the experimental phase diagrams. One of the mixtures, argon–krypton, has a different phase diagram than its hard-sphere counterpart, suggesting that attractive interactions are an important consideration in determining solid–liquid phase behavior. We then systematically explore Lennard-Jones parameter space to investigate how solid–liquid phase diagrams change as a function of the Lennard-Jones diameter ratio, σ11/σ22, and well-depth ratio, ε11/ε22. This culminates in an estimate of the boundaries separating the regions of solid solution, azeotrope, and eutectic solid–liquid phase behavior in the space spanned by σ11/σ22 and ε11/ε22 for the case σ11/σ22<0.85.

Bibliography

Hitchcock, M. R., & Hall, C. K. (1999). Solid–liquid phase equilibrium for binary Lennard-Jones mixtures. The Journal of Chemical Physics, 110(23), 11433–11444.

Authors 2
  1. Monica R. Hitchcock (first)
  2. Carol K. Hall (additional)
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Dates
Type When
Created 23 years ago (July 26, 2002, 8:17 a.m.)
Deposited 1 year, 6 months ago (Feb. 7, 2024, 3:37 p.m.)
Indexed 2 weeks, 1 day ago (Aug. 6, 2025, 9:38 a.m.)
Issued 26 years, 2 months ago (June 15, 1999)
Published 26 years, 2 months ago (June 15, 1999)
Published Print 26 years, 2 months ago (June 15, 1999)
Funders 0

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@article{Hitchcock_1999, title={Solid–liquid phase equilibrium for binary Lennard-Jones mixtures}, volume={110}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.479084}, DOI={10.1063/1.479084}, number={23}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Hitchcock, Monica R. and Hall, Carol K.}, year={1999}, month=jun, pages={11433–11444} }