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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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