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Article
Solid–liquid phase equilibrium for binary Lennard-Jones mixtures
The Journal of Chemical Physics (1999)
  • Monica H. Lamm, Iowa State University
  • Carol K. Hall
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, σ1122, and well-depth ratio, ε1122. 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 σ1122 and ε1122 for the case σ1122<0.85.
Keywords
  • Phase diagrams,
  • Solid solutions,
  • Monte Carlo methods,
  • Phase equilibria
Publication Date
1999
DOI
10.1063/1.479084
Publisher Statement
Copyright 1999  American Institute of Physics.

Citation Information
Monica H. Lamm and Carol K. Hall. "Solid–liquid phase equilibrium for binary Lennard-Jones mixtures" The Journal of Chemical Physics Vol. 110 Iss. 23 (1999) p. 11433
Available at: http://works.bepress.com/monica_lamm/26/