Structural analysis of water networks

IF 2.2 4区数学 Q2 MATHEMATICS, INTERDISCIPLINARY APPLICATIONS

Journal of complex networks Pub Date : 2023-02-01 DOI:10.1093/comnet/cnad001

Michele Benzi;Isabella Daidone;Chiara Faccio;Laura Zanetti-Polzi

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引用次数: 0

Abstract

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. (2022), J. Mol. Liq., 355, 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 article, 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.

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水网结构分析

液态水除了是地球生命的基础外，还因其一些异常现象而长期吸引着科学家。人们提出了不同的假设来解释这些特性。最可信的一种预测在过冷区存在两种不同密度的相:低密度液相和高密度液相。在我们之前的工作[Faccio et al. (2022)， J. Mol. Liq.， 355, 118922]中，我们表明，可以通过基于分子动力学模拟和关联图的总可通通性计算的计算方法来识别水网络中的这两种形式，其中节点对应于水分子，边缘代表分子之间的连接(相互作用)。在本文中，我们对基于图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性度量，并报告了各种旨在给出液态水的拓扑和几何特征的全局度量的使用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of complex networks MATHEMATICS, INTERDISCIPLINARY APPLICATIONS-

CiteScore

4.20

自引率

9.50%

发文量

期刊介绍： Journal of Complex Networks publishes original articles and reviews with a significant contribution to the analysis and understanding of complex networks and its applications in diverse fields. Complex networks are loosely defined as networks with nontrivial topology and dynamics, which appear as the skeletons of complex systems in the real-world. The journal covers everything from the basic mathematical, physical and computational principles needed for studying complex networks to their applications leading to predictive models in molecular, biological, ecological, informational, engineering, social, technological and other systems. It includes, but is not limited to, the following topics: - Mathematical and numerical analysis of networks - Network theory and computer sciences - Structural analysis of networks - Dynamics on networks - Physical models on networks - Networks and epidemiology - Social, socio-economic and political networks - Ecological networks - Technological and infrastructural networks - Brain and tissue networks - Biological and molecular networks - Spatial networks - Techno-social networks i.e. online social networks, social networking sites, social media - Other applications of networks - Evolving networks - Multilayer networks - Game theory on networks - Biomedicine related networks - Animal social networks - Climate networks - Cognitive, language and informational network