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| DOI | 10.1029/2020GL090481 |
| A Graph Theoretical Intercomparison of Atmospheric Chemical Mechanisms | |
| Silva S.J.; Burrows S.M.; Evans M.J.; Halappanavar M. | |
| 发表日期 | 2021 |
| ISSN | 0094-8276 |
| 卷号 | 48期号:1 |
| 英文摘要 | Graph-theoretical methods have revolutionized the exploration of complex systems across scientific disciplines. Here, we demonstrate their applicability to the investigation and comparison of three widely used atmospheric chemical mechanisms of varying complexity: the Master Chemical Mechanism v3.3, GEOS-Chem v12.6, and the Super-Fast chemical mechanism. We investigate these mechanisms using a class of graphical models known as species-reaction graphs and find similarities between these chemical reaction systems and other systems arising in nature. Several graph theoretical properties are consistent across mechanisms, including strong dynamical system disequilibrium and clustering of chemically related species. This formalism also reveals key differences between the mechanisms, some of which have characteristics inconsistent with domain knowledge; e.g., isoprene and peroxy radical chemistry exhibit substantially different graph properties in each mechanism. Graph-theoretical methods provide a promising set of tools for investigating atmospheric chemical mechanisms, complementing existing computational approaches, and potentially opening new avenues for scientific discovery. © 2020. The Authors. |
| 英文关键词 | Dynamical systems; Graph theory; Chemical mechanism; Chemical reaction systems; Computational approach; Master chemical mechanism; Peroxy radical chemistry; Scientific discipline; Scientific discovery; Theoretical methods; Atmospheric chemistry; atmospheric chemistry; chemical reaction; cluster analysis; disequilibrium; graphical method; isoprene; peroxy radical; theoretical study |
| 语种 | 英语 |
| 来源期刊 | Geophysical Research Letters
 |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://gcip.llas.ac.cn/handle/2XKMVOVA/169252 |
| 作者单位 | Earth and Biological Sciences Directorate, Pacific Northwest National Laboratory, Richland, WA, United States; Wolfson Atmospheric Chemistry Laboratories, Department of Chemistry, University of York, York, United Kingdom; National Centre for Atmospheric Science, University of York, York, United Kingdom; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, WA, United States |
| 推荐引用方式 GB/T 7714 | Silva S.J.,Burrows S.M.,Evans M.J.,et al. A Graph Theoretical Intercomparison of Atmospheric Chemical Mechanisms[J],2021,48(1). |
| APA | Silva S.J.,Burrows S.M.,Evans M.J.,&Halappanavar M..(2021).A Graph Theoretical Intercomparison of Atmospheric Chemical Mechanisms.Geophysical Research Letters,48(1). |
| MLA | Silva S.J.,et al."A Graph Theoretical Intercomparison of Atmospheric Chemical Mechanisms".Geophysical Research Letters 48.1(2021). |
| 条目包含的文件 | 条目无相关文件。 | |||||
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