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首页> 外文期刊>The European physical journal, E. Soft matter >Structural aspects of an energy-based water classification index and the structure-dynamics link in glassy relaxation
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Structural aspects of an energy-based water classification index and the structure-dynamics link in glassy relaxation

机译：基于能量的水分类指标的结构方面和玻璃松弛中的结构动态链路

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An energy-based structural indicator for water, V-4, has been recently introduced by our group. In turn, in this work we aim at: (1) demonstrating that V-4 is indeed able to correctly classify water molecules between locally structured tetrahedral (T) and locally distorted (D) ones, circumventing the usual problem of certain previous indicators of overestimating the distorted state; (2) correlating V-4 with dynamic propensity, a measure of the molecular mobility tendency, in order to seek for the existence of a connection between structure and dynamics within the supercooled regime. More specifically, in the first part of this work we will show that V-4 accurately discriminates between merely thermally deformed local molecular arrangements and truly distorted molecules (defects). This fact will be made evident not only from radial distribution function results but also from the dynamic propensity distributions of the different kinds of molecules. In turn, we shall devote the second part of this work to finding correlations between T and D molecules with low- and high-dynamic-propensity molecules, respectively, thus revealing the existence of a link between local structure and dynamics, while also making evident the dominant role of the D molecules (defects) in the structural relaxation. Moreover, the availability of a proper molecular classification technique will enable us to study the timescale of such influence of structure on dynamics by defining a modified dynamic propensity measure and by applying it to the structured and unstructured water molecular states.
机译：我们小组最近推出了一种基于能源的水结构指标V-4。反过来，在这项工作中，我们的目标是：（1）证明V-4确实能够正确地将水分子分为局部结构的四面体（T）和局部扭曲的四面体（D）之间，避免了以前某些指标高估扭曲状态的常见问题；（2） 将V-4与动态倾向相关联，动态倾向是衡量分子迁移率趋势的一种方法，目的是寻求过冷区内结构和动力学之间存在的联系。更具体地说，在这项工作的第一部分中，我们将展示V-4精确地区分仅仅是热变形的局部分子排列和真正扭曲的分子（缺陷）。这一事实不仅可以从径向分布函数结果中得到证明，也可以从不同种类分子的动态倾向分布中得到证明。反过来，我们将在这项工作的第二部分致力于分别寻找具有低动态倾向分子和高动态倾向分子的T和D分子之间的关联，从而揭示局部结构和动力学之间存在的联系，同时也表明D分子（缺陷）在结构弛豫中的主导作用。此外，适当的分子分类技术的可用性将使我们能够通过定义一个改进的动态倾向度量，并将其应用于结构化和非结构化水分子状态，来研究结构对动力学影响的时间尺度。

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