Understanding water’s anomalies with locally favoured structures

John Russo and Hajime Tanaka ()
Additional contact information
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

Nature Communications, 2014, vol. 5, issue 1, 1-11

Abstract: 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.

Date: 2014
References: Add references at CitEc
Citations:

Downloads: (external link)
https://www.nature.com/articles/ncomms4556 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:5:y:2014:i:1:d:10.1038_ncomms4556

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/ncomms4556

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().