Liquid argon density-functional theory

Figure 10. Vapor-liquid equilibria for an argon-krypton mixture (modeled as a Lennard-Jones mixture) for the bulk fluid (R = >) and for a cylindrical pore of radius R = / /Oaa = 2.5. The dotted and dashed lines are from a crude form of density functional theory (the local density approximation, LDA). The points and solid lines are molecular dynamics results for the pore. Reprinted with permission from W. L. Jorgensen and J. Tirado-Rives, J. Am. Chem. Soc.

In the case of pure liquids numerical computations for the transport coefficients in argon, krypton, and xenon have been carried out by Palyvos et al. using a modified Lennard-Jones potential and the radial distribution function of Kirkwood, Lewinson, and Alder. The results, for instance for argon, represent percentages betw een 60 and 90% of the experimental values in a wide range of temperatures and densities. Besides, they agree with experiment better than the results derived from the Kirkwood of Rice-AIInatt types of theories. 

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