Silva, Sam J., Burrows, Susannah M., Evans, Mathew J. orcid.org/0000-0003-4775-032X et al. (1 more author) (2021) A Graph Theoretical Intercomparison of Atmospheric Chemical Mechanisms. Geophysical Research Letters. e2020GL090481. ISSN 0094-8276
Abstract
AbstractGraph 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; for example, 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.
Metadata
Item Type: | Article |
---|---|
Authors/Creators: |
|
Copyright, Publisher and Additional Information: | © 2020. The Authors. |
Keywords: | Graph Theory,Atmospheric Chemistry,Chemical Mechanism |
Dates: |
|
Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) |
Depositing User: | Pure (York) |
Date Deposited: | 14 Dec 2020 12:10 |
Last Modified: | 02 Dec 2024 01:13 |
Published Version: | https://doi.org/10.1029/2020GL090481 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1029/2020GL090481 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:168969 |