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Research of chemical elements and chemical bonds from the view of complex network
Foundations of Chemistry ( IF 0.9 ) Pub Date : 2018-06-11 , DOI: 10.1007/s10698-018-9318-7
Runzhan Liu , Guoyong Mao , Ning Zhang

Though complex networks have been widely applied in the research of chemistry, there is hardly any introduction about the establishment of networks using chemical bonds. In this paper, we consider chemical elements as a system linked by chemical bonds and create the undirected chemical bond network by abstracting nodes from elements and undirected edges from bonds. Connectivity, heterogeneity, small world and disassortativity of this network show the macro structural rationality of this system. The degree and k-order neighbors of an element, which represent the micro topology of this network, can be used to measure its chemical reactivity and detect how many kinds of compounds it can form. The similarity between two elements is measured by the Jaccard index and the VOS mapping technique, results of which are similar to well-known similarities between elements shown by the periodic table. The establishment and topological analysis of this network provide another way to understand and study elements and bonds, and more chemical properties of elements and bonds can be studied by complex networks.

中文翻译:

从复杂网络的角度研究化学元素和化学键

尽管复杂网络在化学研究中得到了广泛的应用,但几乎没有关于利用化学键建立网络的介绍。在本文中,我们将化学元素视为由化学键连接的系统,并通过从元素中提取节点和从键中提取无向边来创建无向化学键网络。这个网络的连通性、异质性、小世界和不协调性显示了这个系统的宏观结构合理性。元素的度数和 k 阶邻居代表了该网络的微观拓扑结构,可用于测量其化学反应性并检测它可以形成多少种化合物。两个元素之间的相似度是通过Jaccard指数和VOS映射技术来衡量的,其结果类似于众所周知的元素周期表所示元素之间的相似性。该网络的建立和拓扑分析提供了另一种理解和研究元素和键的方法,复杂网络可以研究元素和键的更多化学性质。
更新日期:2018-06-11
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