论文标题
水网络的结构分析
Structural analysis of water networks
论文作者
论文摘要
除了对地球上的生命基础之外，由于多个异常，液态水还吸引了科学家。已经提出了不同的假设来解释这些特殊性。最认可的人可以预见到在不同密度下两个相的超冷区域的存在：低密度液相和高密度液相。在我们以前的工作中[Faccio等人，J。Mol。 Liq。 355（2022）：118922]，我们表明，可以通过基于分子动力学模拟的计算方法在水网络中识别这两种形式，并基于对相关图的总通信的计算，其中节点对应于水分子与水分子相对应，而边缘表示分子之间的连接（相互作用（相互作用））。在本文中，我们对基于图理论的方法在水网络结构分析中的应用进行了更深入的研究。特别是，我们研究了不同的连通性和中心度度量，并报告了使用各种旨在提供液态水拓扑和几何表征的全球指标的使用。
Liquid water, besides being fundamental for life on Earth, has long fascinated scientists due to several anomalies. Different hypotheses have been put forward to explain these peculiarities. The most accredited one foresees the presence in the supercooled region of two phases at different densities: the low-density liquid phase and the high-density liquid phase. In our previous work [Faccio et al., J. Mol. Liq. 355 (2022): 118922], we showed that it is possible to identify these two forms in water networks through a computational approach based on molecular dynamics simulation and on the calculation of the total communicability of the associated graph, in which the nodes correspond to water molecules and the edges represent the connections (interactions) between molecules. In this paper, we present a more in-depth investigation of the application of graph-theory based approaches to the analysis of the structure of water networks. In particular, we investigate different connectivity and centrality measures and we report on the use of a variety of global metrics aimed at giving a topological and geometrical characterization of liquid water.
