Published in

Nature Research, Scientific Reports, 1(8), 2018

DOI: 10.1038/s41598-017-18975-7

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Structure and hydrogen bonding at the limits of liquid water stability

Journal article published in 2018 by Flaviu Cipcigan ORCID, Vlad Sokhan ORCID, Glenn Martyna ORCID, Jason Crain
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

AbstractLiquid 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.