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A Graph Theoretical Intercomparison of Atmospheric Chemical Mechanisms
Author(s) -
Silva Sam J.,
Burrows Susannah M.,
Evans Mathew J.,
Halappanavar Mahantesh
Publication year - 2021
Publication title -
geophysical research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.007
H-Index - 273
eISSN - 1944-8007
pISSN - 0094-8276
DOI - 10.1029/2020gl090481
Subject(s) - computer science , graph , mechanism (biology) , isoprene , cluster analysis , disequilibrium , theoretical computer science , biochemical engineering , chemistry , artificial intelligence , physics , engineering , copolymer , ophthalmology , polymer , medicine , organic chemistry , quantum mechanics
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.