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Hydrogen bond correlated percolation in a supercooled water monolayer as a hallmark of the critical region

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Bianco, Valentino and Franzese, Giancarlo (2019) Hydrogen bond correlated percolation in a supercooled water monolayer as a hallmark of the critical region. Journal of Molecular Liquids, 285 . pp. 727-739. ISSN 0167-7322

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Official URL: https://doi.org/10.1016/j.molliq.2019.04.090



Abstract

Numerical simulations for a number of water models have supported the possibility of a metastable liquid-liquid critical point (LLCP) in the deep supercooled region. Here we consider a theoretical model for a supercooled liquid water monolayer and its mathematical mapping onto a percolation problem. The mapping allows us to identify the finite-size clusters at any state-point, and the infinite cluster at the critical point, with the regions of correlated hydrogen bonds (HBs). We show that the percolation line coincides with the first-order liquid-liquid phase transition ending at the LLCP. At pressures below the LLCP, the percolation line corresponds to the strong maxima of the thermodynamic response functions and to the locus of maximum correlation length (Widom line). At higher pressures, we find a percolation transition with a positive slope and we discuss its possible relation with the thermodynamics.


Item Type:Article
Uncontrolled Keywords:Supercooled waterConfinement Percolation Correlation length Response functions
Subjects:Sciences > Physics
Sciences > Physics > Thermodynamics
ID Code:57227
Deposited On:13 Jan 2020 11:39
Last Modified:13 Jan 2020 16:14

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