期刊
SCIENTIFIC REPORTS
卷 8, 期 -, 页码 -出版社
NATURE PUBLISHING GROUP
DOI: 10.1038/s41598-017-18975-7
关键词
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资金
- NPL Strategic Research programme
- STFC Hartree Centre's Innovation Return on Research programme
- Scottish Doctoral Training Centre in Condensed Matter Physics
- NPL Postgraduate Institute
- EPSRC under an Industrial CASE studentship
- Engineering and Physical Sciences Research Council [EP/M022617/1] Funding Source: researchfish
- EPSRC [EP/M022617/1] Funding Source: UKRI
Liquid water exhibits unconventional behaviour across its wide range of stability - from its unusually high liquid-vapour critical point down to its melting point and below where it reaches a density maximum and exhibits negative thermal expansion allowing ice to float. Understanding the molecular underpinnings of these anomalies presents a challenge motivating the study of water for well over a century. Here we examine the molecular structure of liquid water across its range of stability, from mild supercooling to the negative pressure and high temperature regimes. We use a recently-developed, electronically-responsive model of water, constructed from gas-phase molecular properties and incorporating many-body, long-range interactions to all orders; as a result the model has been shown to have high transferability from ice to the supercritical regime. We report a link between the anomalous thermal expansion of water and the behaviour of its second coordination shell and an anomaly in hydrogen bonding, which persists throughout liquid water's range of stability - from the high temperature limit of liquid water to its supercooled regime.
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