氢键
液态水
材料科学
化学物理
液态氢
氢
物理
热力学
分子
量子力学
作者
Paolo Raiteri,Alessandro Laio,Michele Parrinello
标识
DOI:10.1103/physrevlett.93.087801
摘要
By performing computer simulations of water with the TIP5P potential we show that structures formed by two or more hydrogen bonds affect the dynamical and static properties of water, especially in the vicinity of freezing temperature. In particular, the short time correlation between two coupled hydrogen bonds cannot be predicted assuming the statistical independence of the single hydrogen bonds. This introduces an additional relaxation time of approximately 9 ps close to the freezing point. We also find that the time persistence of structures formed by several hydrogen bonds (the first solvation shell) correlates with the local density, which is smaller around water molecules with a long-living environment.
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