受化学启发的厄尔多斯-雷尼超图

IF 1.7 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of Mathematical Chemistry Pub Date : 2024-04-05 DOI:10.1007/s10910-024-01595-8
Angel Garcia-Chung, Marisol Bermúdez-Montaña, Peter F. Stadler, Jürgen Jost, Guillermo Restrepo
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引用次数: 0

摘要

摘要 高阶结构已被认为是系统的合适模型,超越了图模型所适合的二元关系。尽管高阶结构非常重要,对它们的研究也在不断增加,但它们的随机情况直到最近才引起人们的兴趣。化学超图就是这些高阶结构中的一种,它将任意数量顶点的子集(超顶点)耦合起来。在这里,我们开发了化学超图的厄尔多斯-雷尼模型,它对应于完整化学超图边缘的随机实现。随机化学超图的一个特点是,在顶点数量较多的情况下,其预期边数与预期度或大小之比为 3/2。我们强调了化学超图对模拟大量化学反应集合的适用性,以及随机化学超图对分析化学展开的重要性。
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Chemically inspired Erdős–Rényi hypergraphs

High-order structures have been recognised as suitable models for systems going beyond the binary relationships for which graph models are appropriate. Despite their importance and surge in research on these structures, their random cases have been only recently become subjects of interest. One of these high-order structures is the chemical hypergraph, which relates couples of subsets (hypervertices) of an arbitrary number of vertices. Here we develop the Erdős–Rényi model for chemical hypergraphs, which corresponds to the random realisation of edges of the complete chemical hypergraph. A particular feature of random chemical hypergraphs is that the ratio between their expected number of edges and their expected degree or size is 3/2 for large number of vertices. We highlight the suitability of chemical hypergraphs for modelling large collections of chemical reactions and the importance of random chemical hypergraphs to analyse the unfolding of chemistry.

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来源期刊
Journal of Mathematical Chemistry
Journal of Mathematical Chemistry 化学-化学综合
CiteScore
3.70
自引率
17.60%
发文量
105
审稿时长
6 months
期刊介绍: The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches. Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.
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