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Understanding water’s anomalies with locally favoured structures

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  • John Russo

    (Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan)

  • Hajime Tanaka

    (Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan)

Abstract

Water is a complex liquid that displays a surprising array of unusual properties, the most famous being the density maximum at about 4 °C. The origin of these anomalies is still a matter of debate, and so far a quantitative description of water’s phase behaviour starting from the molecular arrangements is still missing. Here we report a study of the microscopic structural features of water as obtained from computer simulations. We identify locally favoured structures having a high degree of translational order in the second shell, and a two-state model is used to describe the behaviour of liquid water over a wide region of the phase diagram. Furthermore, we show that locally favoured structures not only have translational order in the second shell but also contain five-membered rings of hydrogen-bonded molecules. This suggests their mixed character: the former helps crystallization, whereas the latter causes frustration against crystallization.

Suggested Citation

  • John Russo & Hajime Tanaka, 2014. "Understanding water’s anomalies with locally favoured structures," Nature Communications, Nature, vol. 5(1), pages 1-11, May.
    • Handle: RePEc:nat:natcom:v:5:y:2014:i:1:d:10.1038_ncomms4556
    DOI: 10.1038/ncomms4556
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