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Spatially inhomogeneous bimodal inherent structure of simulated liquid water
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics. (Kvantkemi)
2011 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 13, no 44, 19918-19924 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2011. Vol. 13, no 44, 19918-19924 p.
National Category
Atom and Molecular Physics and Optics Physical Chemistry
Identifiers
URN: urn:nbn:se:su:diva-71010DOI: 10.1039/c1cp22076dISI: 000296383100029OAI: oai:DiVA.org:su-71010DiVA: diva2:483621
Note
3Available from: 2012-01-25 Created: 2012-01-25 Last updated: 2017-12-08Bibliographically approved

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