摘要翻译：
我们使用TIP5P模型对水分子进行分子动力学模拟，以量化中心水分子的第一个壳层（由四个最近邻定义）和第二个壳层（由十二个次近邻定义）的结构顺序。我们发现在两个壳层中都出现了压缩时取向有序性的反常下降，而压缩时平移有序性的反常下降主要发生在第二个壳层中。因此，压缩时平移和取向顺序的减少（“结构异常”）仅在第二层壳中相关联。我们的发现定量地证实了水的热力学、动力学和结构异常与第二壳层受压时的变化有关的定性观点。
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英文标题：
《Structure of the First and Second Neighbor Shells of Water: Quantitative
  Relation with Translational and Orientational Order》
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作者：
Zhenyu Yan, Sergey V. Buldyrev, Pradeep Kumar, Nicolas Giovambattista,
  Pablo G. Debenedetti and H. Eugene Stanley
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最新提交年份：
2007
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分类信息：

一级分类：Physics        物理学
二级分类：Soft Condensed Matter        软凝聚态物质
分类描述：Membranes, polymers, liquid crystals, glasses, colloids, granular matter
膜，聚合物，液晶，玻璃，胶体，颗粒物质
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一级分类：Physics        物理学
二级分类：Statistical Mechanics        统计力学
分类描述：Phase transitions, thermodynamics, field theory, non-equilibrium phenomena, renormalization group and scaling, integrable models, turbulence
相变，热力学，场论，非平衡现象，重整化群和标度，可积模型，湍流
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英文摘要：
  We perform molecular dynamics simulation of water using the TIP5P model to quantify structural order in both the first shell (defined by four nearest neighbors)and second shell (defined by twelve next-nearest neighbors) of a central water molecule. We find the anomalous decrease of orientational order upon compression occurs in both shells, but the anomalous decrease of translational order upon compression occurs {\it mainly in the second shell}. The decreases of translational and orientational orders upon compression ("structural anomaly") are thus correlated only in the second shell. Our findings quantitatively confirm the qualitative idea that the thermodynamic, dynamic and structural anomalies of water are related to changes in the second shell upon compression.
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PDF链接：
https://arxiv.org/pdf/704.2632