Hydrogen-bonded liquids: Effects of correlations of orientational degrees of freedom

Franzese, Giancarlo; Yamada, Masako; Stanley, H. Eugene
June 2000
AIP Conference Proceedings;2000, Vol. 519 Issue 1, p281
Academic Journal
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 oricntational 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 usc this model to characterize the thermodynamic properties of the supercooled region.


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