Evolutionary Optimization of the Reduced Gas‐Phase Isoprene Oxidation Mechanism
Abstract Atmospheric chemistry is highly complex, and significant reductions in the size of the chemical mechanism are required to simulate the atmosphere. One of the bottlenecks in creating reduced models is identifying optimal numerical parameters. This process has been difficult to automate, and...
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| Format: | Article |
| Language: | English |
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American Geophysical Union (AGU)
2025-05-01
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| Series: | Journal of Advances in Modeling Earth Systems |
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| Online Access: | https://doi.org/10.1029/2024MS004511 |
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| author | Arijit Chakraborty Forwood Cloud Wiser Siddhartha Sen Daniel M. Westervelt Reese Carter V. Faye McNeill Venkat Venkatasubramanian |
| author_facet | Arijit Chakraborty Forwood Cloud Wiser Siddhartha Sen Daniel M. Westervelt Reese Carter V. Faye McNeill Venkat Venkatasubramanian |
| author_sort | Arijit Chakraborty |
| collection | DOAJ |
| description | Abstract Atmospheric chemistry is highly complex, and significant reductions in the size of the chemical mechanism are required to simulate the atmosphere. One of the bottlenecks in creating reduced models is identifying optimal numerical parameters. This process has been difficult to automate, and often relies on manual testing. In this work, we present the application of particle swarm optimization (PSO) toward optimizing the stoichiometric coefficients and rate constants of a reduced isoprene atmospheric oxidation mechanism. Using PSO, we are able to achieve up to 28.8% improvement in our error metric when compared to a manually tuned reduced mechanism, leading to a significantly optimized final mechanism. This work demonstrates PSO as a promising and thus far underutilized tool for atmospheric chemical mechanism development. |
| format | Article |
| id | doaj-art-6e86bf7a20e442a69f7b69bcea260db2 |
| institution | OA Journals |
| issn | 1942-2466 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | American Geophysical Union (AGU) |
| record_format | Article |
| series | Journal of Advances in Modeling Earth Systems |
| spelling | doaj-art-6e86bf7a20e442a69f7b69bcea260db22025-08-20T02:30:14ZengAmerican Geophysical Union (AGU)Journal of Advances in Modeling Earth Systems1942-24662025-05-01175n/an/a10.1029/2024MS004511Evolutionary Optimization of the Reduced Gas‐Phase Isoprene Oxidation MechanismArijit Chakraborty0Forwood Cloud Wiser1Siddhartha Sen2Daniel M. Westervelt3Reese Carter4V. Faye McNeill5Venkat Venkatasubramanian6Department of Chemical Engineering Columbia University New York NY USADepartment of Chemical Engineering Columbia University New York NY USAMicrosoft Research New York NY USALamont‐Doherty Earth Observatory of Columbia University Palisades NY USAThe Dalton School New York NY USADepartment of Chemical Engineering Columbia University New York NY USADepartment of Chemical Engineering Columbia University New York NY USAAbstract Atmospheric chemistry is highly complex, and significant reductions in the size of the chemical mechanism are required to simulate the atmosphere. One of the bottlenecks in creating reduced models is identifying optimal numerical parameters. This process has been difficult to automate, and often relies on manual testing. In this work, we present the application of particle swarm optimization (PSO) toward optimizing the stoichiometric coefficients and rate constants of a reduced isoprene atmospheric oxidation mechanism. Using PSO, we are able to achieve up to 28.8% improvement in our error metric when compared to a manually tuned reduced mechanism, leading to a significantly optimized final mechanism. This work demonstrates PSO as a promising and thus far underutilized tool for atmospheric chemical mechanism development.https://doi.org/10.1029/2024MS004511particle swarm optimizationevolutionary optimizationatmospheric chemical modelingisoprenemodel reduction |
| spellingShingle | Arijit Chakraborty Forwood Cloud Wiser Siddhartha Sen Daniel M. Westervelt Reese Carter V. Faye McNeill Venkat Venkatasubramanian Evolutionary Optimization of the Reduced Gas‐Phase Isoprene Oxidation Mechanism Journal of Advances in Modeling Earth Systems particle swarm optimization evolutionary optimization atmospheric chemical modeling isoprene model reduction |
| title | Evolutionary Optimization of the Reduced Gas‐Phase Isoprene Oxidation Mechanism |
| title_full | Evolutionary Optimization of the Reduced Gas‐Phase Isoprene Oxidation Mechanism |
| title_fullStr | Evolutionary Optimization of the Reduced Gas‐Phase Isoprene Oxidation Mechanism |
| title_full_unstemmed | Evolutionary Optimization of the Reduced Gas‐Phase Isoprene Oxidation Mechanism |
| title_short | Evolutionary Optimization of the Reduced Gas‐Phase Isoprene Oxidation Mechanism |
| title_sort | evolutionary optimization of the reduced gas phase isoprene oxidation mechanism |
| topic | particle swarm optimization evolutionary optimization atmospheric chemical modeling isoprene model reduction |
| url | https://doi.org/10.1029/2024MS004511 |
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