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Water phase transitions from the perspective of hydrogen-bond network analysis

Abstract

We analyze the water vapour-liquid and solid-liquid phase transitions from the perspective of hydrogen bond networks. Using molecular dynamics simulation data for the TIP4P/2005 and TIP4P/Ice water models, we built hydrogen bond networks in the neighborhood of the transitions. We studied the behavior of some topological network properties: average degree, clustering coefficient, and average path length. We found that these properties exhibit a discontinuity while approaching to a phase transition region, similar to those that appear for some thermodynamic properties in the same region. This approach can be extended to characterize other water phase transitions. Besides, it can also be applied to study phase transitions of other hydrogen-bonded substances or to other scenarios whose relevant "interaction" could be identified together with a "proper criterium" defined in an analogous way as in the case of hydrogen bonded systems.

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Publication details

The article was received on 21 Aug 2018, accepted on 12 Oct 2018 and first published on 12 Oct 2018


Article type: Paper
DOI: 10.1039/C8CP05318A
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Water phase transitions from the perspective of hydrogen-bond network analysis

    A. L. Benavides, R. M. Benito, J. Torres-Arenas and B. V. Ramírez, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP05318A

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