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Quantitative investigation of the two-state picture for water in the normal liquid and the supercooled regime

机译:正常液体和过冷状态下水的两态图的定量研究

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Several evidences have helped to establish the two-state nature of liquid water. Thus, within the normal liquid and supercooled regimes water has been shown to consist of a mixture of well-structured, low-density molecules and unstructured, high-density ones. However, quantitative analyses have faced the burden of unambiguously determining both the presence and the fraction of each kind of water "species". A recent approach by combining a local structure index with potential-energy minimisations allows us to overcome this difficulty. Thus, in this work we extend such study and employ it to quantitatively determine the fraction of structured molecules as a function of temperature for different densities. This enables us to validate predictions of two-state models.
机译:有几项证据帮助确立了液态水的两态性质。因此,在正常的液体和过冷状态下,水已经显示出由结构良好的低密度分子和非结构化的高密度分子的混合物组成。但是,定量分析面临着明确确定每种水“种类”的存在和分数的负担。通过将局部结构指数与势能最小化相结合的最新方法使我们能够克服这一困难。因此,在这项工作中,我们扩展了这种研究并将其用于定量确定不同密度下随温度变化的结构化分子的比例。这使我们能够验证两态模型的预测。

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