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Issue 44, 2011
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Spatially inhomogeneous bimodal inherent structure of simulated liquid water

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Abstract

In the supercooled regime at elevated pressure two forms of liquid water, high-density (HDL) and low-density (LDL), have been proposed to be separated by a coexistence line ending at a critical point, but a connection to water at ambient conditions has been lacking. Here we perform large-scale molecular dynamics simulations and demonstrate that the underlying potential energy surface gives a strictly bimodal characterization of the molecules at all temperatures and pressures, including the biologically and technologically important ambient regime, as spatially inhomogeneous either LDL- or HDL-like with a 3 : 1 predominance for HDL under ambient conditions. The Widom line in the supercooled regime, where maximal structural fluctuations take place, coincides with a 1 : 1 distribution. Although our results are based on molecular dynamics force-field simulations the close agreement with recent analyses of experimental X-ray spectroscopy and scattering data indicates a unified description also of real liquid water covering supercooled to ambient conditions.

Graphical abstract: Spatially inhomogeneous bimodal inherent structure of simulated liquid water

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Publication details

The article was received on 24 Jun 2011, accepted on 26 Aug 2011 and first published on 14 Sep 2011


Article type: Paper
DOI: 10.1039/C1CP22076D
Citation: Phys. Chem. Chem. Phys., 2011,13, 19918-19924
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    Spatially inhomogeneous bimodal inherent structure of simulated liquid water

    K. T. Wikfeldt, A. Nilsson and L. G. M. Pettersson, Phys. Chem. Chem. Phys., 2011, 13, 19918
    DOI: 10.1039/C1CP22076D

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