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arXiv 0704.2632cond-mat.softcond-mat.stat-mech
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水的第一和第二邻壳层结构:与平移和取向序的定量关系

Structure of the First and Second Neighbor Shells of Water: Quantitative Relation with Translational and Orientational Order

Zhenyu Yan, Sergey V. Buldyrev, Pradeep Kumar, Nicolas Giovambattista, Pablo G. Debenedetti, H. Eugene Stanley

摘要:

我们进行分子动力学模拟的水使用的TIP 5 P模型来量化的结构顺序在第一壳(由四个最近的邻居定义)和第二壳(由12个次近邻定义)的中心水分子。我们发现两个壳层在压缩时取向有序度都发生了反常的降低,但平移有序度的反常降低主要发生在{ \it主要发生在第二壳层}。因此,压缩后的平移和取向顺序的减少(“结构异常”)仅在第二层中相关。我们的研究结果定量地证实了水的热力学、动力学和结构异常与第二壳层压缩后的变化有关的定性观点。

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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