Excess entropy, Diffusivity and Structural Order in liquids with water-like anomalies

Abstract

The excess entropy, Se, defined as the difference between the entropies of the liquid and the ideal gas under identical density and temperature conditions, is shown to be the critical quantity connecting the structural, diffusional and density anomalies in water-like liquids. Based on simulations of silica and the two-scale ramp liquids, water-like density and diffusional anomalies can be seen as consequences of a characteristic non-monotonic density dependence of Se. The relationship between excess entropy, the order metrics and the structural anomaly can be understood using a pair correlation approximation to Se.

9 pages, 5 figues in ps format

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• Predicting the structure of fluids with piecewise constant interactions: Comparing the accuracy of five efficient integral equation theories
• Two-dimensional core-softened model with water like properties. Study by thermodynamic perturbation theory