Hydrogen-bonded liquids: Effects of correlations of orientational degrees of freedom
作者:
Giancarlo Franzese,
Masako Yamada,
H. Eugene Stanley,
期刊:
AIP Conference Proceedings
(AIP Available online 1900)
卷期:
Volume 519,
issue 1
页码: 281-287
ISSN:0094-243X
年代: 1900
DOI:10.1063/1.1291569
出版商: AIP
数据来源: AIP
摘要:
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. ©2000 American Institute of Physics.
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