Fluctuations and local ice structure in model supercooled water

The Journal of Chemical Physics
S D Overduin, G N Patey

Abstract

Large-scale simulations (up to 32,000 molecules) are used to analyze local structures and fluctuations for the TIP4P/2005 and TIP5P water models, under deeply supercooled conditions, near previously proposed liquid-liquid critical points. Bulk freezing does not occur in our simulations, but correlations between molecules with local ice-like structure (ice-like molecules) are strong and long ranged (∼4 nm), exceeding the shortest dimension of smaller simulation cells at the lowest temperatures considered. Correlations between ice-like molecules decay slowly at low temperature, on the order of a hundred nanoseconds. Local ice-like structure is strongly correlated with highly tetrahedral liquid structure at all times, both structures contribute to density fluctuations, and to the associated anomalous scattering. For the TIP4P/2005 and TIP5P models, we show that the apparent spontaneous liquid-liquid phase separations, recently reported [T. Yagasaki, M. Matsumoto, and H. Tanaka, Phys. Rev. E 89, 020301 (2014)] for small rectangular simulation cells below the proposed critical points, exhibit strong system size dependence and do not occur at all in the largest systems we consider. Furthermore, in the smaller rectangular systems wher...Continue Reading

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Apr 17, 2016·The Journal of Chemical Physics·Rakesh S SinghMikhail A Anisimov
Jul 6, 2016·Chemical Reviews·Paola GalloLars Gunnar Moody Pettersson
Aug 9, 2016·The Journal of Chemical Physics·Miguel A GonzálezJosé L F Abascal
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Sep 10, 2018·The Journal of Chemical Physics·Pablo Montero de HijesFrédéric Caupin
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