CORE-SOFTENED POTENTIALS AND THE ANOMALOUS PROPERTIES OF WATER

We study the phase diagram of a system of spherical particles interacting in three dimensions through a potential consisting of a strict hard core plus a linear repulsive shoulder at larger distances. The phase diagram (obtained numerically, and analytically in a limiting case) shows anomalous properties that are similar to those observed in water. Specifically, we find maxima of density and isothermal compressibility as a function of temperature, melting with volume contraction, and multiple stable crystalline structures. If in addition a long range attraction between the particles is included, the usual liquid–gas coexistence curve with its critical point is obtained. But more interestingly, a first order line in the metastable fluid branch of the phase diagram appears, ending in a new critical point, as it was suggested to occur in water. In this way the model provides a comprehensive, consistent and unified picture of most of the anomalous thermodynamical properties of water, showing that all of them ...

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