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Phys Rev E Stat Nonlin Soft Matter Phys. 2003 Feb;67(2 Pt 1):020201. Epub 2003 Feb 10.

Structure and phase diagram of high-density water: the role of interstitial molecules.

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Physique des Milieux Condensés, CNRS-UMR 7602, B77, Université Pierre et Marie Curie, F-75252 Paris, France.


The structural transformations occurring to water from the low- to the high-density regimes have been studied by classical molecular dynamics calculations. The local structure is analyzed through a proper choice of the relevant orientational distribution functions. This approach sheds light on the key role played by the interstitial molecules in the second coordination shell and identifies a clear structural fingerprint of high-density water. As a consequence, the analogy between the structure of high-density water and those of high-density ices is evidenced.


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