Structure of the first- and second-neighbor shells of simulated water: Quantitative relation to translational and orientational order

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

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97 Scopus citations

Abstract

We perform molecular dynamics simulations of water using the five-site transferable interaction potential (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 that the anomalous decrease of orientational order upon compression occurs in both shells, but the anomalous decrease of translational order upon compression occurs mainly in the second shell. The decreases of translational order and orientational order upon compression (called the "structural anomaly") are thus correlated only in the second shell. Our findings quantitatively confirm the qualitative idea that the thermodynamic, structural, and hence dynamic anomalies of water are related to changes upon compression in the second shell.

Original languageEnglish (US)
Article number051201
JournalPhysical Review E - Statistical, Nonlinear, and Soft Matter Physics
Volume76
Issue number5
DOIs
StatePublished - Nov 9 2007

All Science Journal Classification (ASJC) codes

  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Condensed Matter Physics

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