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Estimating the density-scaling exponent of a monatomic liquid from its pair potential
Lasse Bøhling1, Nicholas P Bailey1, Thomas B Schrøder1
1DNRF Center "Glass and Time," IMFUFA, Department of Sciences, Roskilde University, P.O. Box 260, DK-4000 Roskilde, Denmark.
Abstract:
This paper investigates two conjectures for calculating the density dependence of the density-scaling exponent γ of a single-component, pair-potential liquid with strong virial potential-energy correlations. The first conjecture gives an analytical expression for γ directly in terms of the pair potential. The second conjecture is a refined version of this involving the most likely nearest-neighbor distance determined from the pair-correlation function. The conjectures are tested by simulations of three systems, one of which is the standard Lennard-Jones liquid. While both expressions give qualitatively correct results, the second is more accurate.
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