Structure and hydrogen bonding at the limits of liquid water stability.
Structure and hydrogen bonding at the limits of liquid water stability.
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DOI：
10.1038/s41598-017-18975-7
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发表时间：
2018-01-29
影响因子：
4.6
通讯作者：
Crain J
中科院分区：
文献类型：
--
作者：
Cipcigan F;Sokhan V;Martyna G;Crain J
液态水在其广泛的稳定性范围内表现出非常规的行为-从其异常高的液体-蒸汽临界点到其熔点以及低于其达到密度最大值并表现出负热膨胀允许冰漂浮的温度。了解这些异常现象的分子基础是一个挑战，激发了世纪以来对水的研究。在这里，我们研究了液态水的分子结构在其稳定范围内，从温和的过冷到负压和高温制度。我们使用一个最近开发的，电子响应模型的水，从气相分子特性，并将多体，远程相互作用的所有订单，因此，该模型已被证明具有高的可转移性从冰到超临界状态。我们报告了水的异常热膨胀和其第二配位壳层的行为之间的联系，以及氢键的异常，氢键在整个液态水的稳定范围内持续存在-从液态水的高温极限到其过冷制度。
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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影响因子：
4.4
作者：
Mishima, Osamu
通讯作者：
Mishima, Osamu
影响因子：
64.8
作者：
Palmer, Jeremy C.;Martelli, Fausto;Debenedetti, Pablo G.
通讯作者：
Debenedetti, Pablo G.
影响因子：
4.1
作者：
Cipcigan, Flaviu S.;Sokhan, Vlad P.;Martyna, Glenn J.
通讯作者：
Martyna, Glenn J.
影响因子：
8.6
作者：
Sokhan, V. P.;Jones, A.;Martyna, G. J.
通讯作者：
Martyna, G. J.
DOI：
10.1073/pnas.1323366111
发表时间：
2014-06-03
影响因子：
11.1
作者：
Pallares, Gael;Azouzi, Mouna El Mekki;Caupin, Frederic
通讯作者：
Caupin, Frederic