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• W2954669523 abstract "In this work, we compare the performance of two structural indicators based on the degree of translational order up to the second coordination shell in three water models: SPC/E, TIP4P/2005, and TIP5P. Beyond directly contrasting their distributions for different temperatures to evidence their usefulness in estimating the fraction of structured and unstructured molecules and, when possible, their classification capability, we also correlate them with an indirect measure of structural constraint: the dynamic propensity. Furthermore, this procedure enables us to show the existence of evident correlations between structural and dynamical information. More specifically, we find that locally structured molecules display a preference for low dynamic propensity values and, more conspicuously, that locally unstructured molecules are extremely subject to high dynamic propensity. This result is particularly relevant for the supercooled regime where the establishment of firm links between the structure and dynamics has remained rather elusive since the occurrence of dynamics that vary in orders of magnitude upon supercooling usually contrast with barely noticeable overall structural changes." @default.
• W2954669523 created "2019-07-12" @default.
• W2954669523 creator A5012496010 @default.
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• W2954669523 creator A5048074178 @default.
• W2954669523 creator A5089700354 @default.
• W2954669523 date "2019-06-27" @default.
• W2954669523 modified "2023-10-06" @default.
• W2954669523 title "Comparing the performance of two structural indicators for different water models while seeking for connections between structure and dynamics in the glassy regime" @default.
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• W2954669523 doi "https://doi.org/10.1063/1.5108796" @default.
• W2954669523 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31255064" @default.
• W2954669523 hasPublicationYear "2019" @default.
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