Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2007-04-19
Phys. Rev. E 76, 051201 (2007)
Physics
Condensed Matter
Soft Condensed Matter
12 pages, 5 figures
Scientific paper
10.1103/PhysRevE.76.051201
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.
Buldyrev Sergey V.
Debenedetti Pablo G.
Giovambattista Nicolas
Kumar Pradeep P.
Stanley Eugene H.
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