Physics – Condensed Matter – Statistical Mechanics
Scientific paper
2000-07-28
"Statitical Physics", AIP conference proceedings 519, edited by M. Tokuyama and HES, (AIP Melville, NY) 2000, pag. 281
Physics
Condensed Matter
Statistical Mechanics
7 pages latex, 3 figures EPS
Scientific paper
10.1063/1.1291569
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.
Franzese Giancarlo
Stanley Eugene H.
Yamada Mitsuru
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