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Hydrogen-Bonded Liquids: Effects of Correlations of Orientational Degrees of Freedom

G. Franzese·M. Yamada·H. E. Stanley
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Abstract

We improve a lattice model of water introduced by Sastry, Debenedetti, Sciortino, and Stanley to give insight on experimental thermodynamic anomalies in supercooled phase, taking into account the correlations between intra-molecular orientational degrees of freedom. The original Sastry et al. model including energetic, entropic and volumic effect of the orientation-dependent hydrogen bonds (HBs), captures qualitatively the experimental water behavior, but it ignores the geometrical correlation between HBs. Our mean-field calculation shows that adding these correlations gives a more water-like phase diagram than previously shown, with the appearance of a solid phase and first-order liquid-solid and gas-solid phase transitions. Further investigation is necessary to be able to use this model to characterize the thermodynamic properties of the supercooled region.

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G. Franzese, M. Yamada, H. E. Stanley. 2000-07-28. Hydrogen-Bonded Liquids: Effects of Correlations of Orientational Degrees of Freedom. https://doi.org/10.1063/1.1291569

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