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

Abstract

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.

12 pages, 5 figures

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