Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2011-06-24
Physics
Condensed Matter
Soft Condensed Matter
18 pages, 5 figures, submitted to Phys. Chem. Chem. Phys. special issue
Scientific paper
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 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 as spatially inhomogeneous either LDL- or HDL-like with a 3:1 predominance for HDL at ambient conditions. The Widom line, indicating maximum fluctuations, coincides with a 1:1 distribution. Our results indicate a unified description of liquid water covering supercooled to ambient conditions in agreement with recent x-ray spectroscopy and scattering data.
Nilsson Andreas
Pettersson Lars G. M.
Wikfeldt Thor K.
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