Rickard, Andrew Robert orcid.org/0000-0003-2203-3471, Vereecken, L., Aumont, B. et al. (12 more authors) (2018) Perspective on Mechanism Development and Structure‐Activity Relationships for Gas‐Phase Atmospheric Chemistry. International journal of chemical kinetics. pp. 435-469. ISSN 0538-8066
Abstract
This perspective gives our views on general aspects and future directions of gas‐phase atmospheric chemical kinetic mechanism development, emphasizing on the work needed for the sustainable development of chemically detailed mechanisms that reflect current kinetic, mechanistic, and theoretical knowledge. Current and future mechanism development efforts and research needs are discussed, including software‐aided autogeneration and maintenance of kinetic models as a future‐proof approach for atmospheric model development. There is an overarching need for the evaluation and extension of structure‐activity relationships (SARs) that predict the properties and reactions of the many multifunctionalized compounds in the atmosphere that are at the core of detailed mechanisms, but for which no direct chemical data are available. Here, we discuss the experimental and theoretical data needed to support the development of mechanisms and SARs, the types of SARs relevant to atmospheric chemistry, the current status and limitations of SARs for various types of atmospheric reactions, the status of thermochemical estimates needed for mechanism development, and our outlook for the future. The authors have recently formed a SAR evaluation working group to address these issues.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2018, Wiley Periodicals, Inc. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details. |
Keywords: | CHEMICAL MECHANISM,ATMOSPHERIC CHEMISTRY,structure activity relationships |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) |
Depositing User: | Pure (York) |
Date Deposited: | 09 May 2018 14:20 |
Last Modified: | 02 Mar 2025 00:04 |
Published Version: | https://doi.org/10.1002/kin.21172 |
Status: | Published online |
Refereed: | Yes |
Identification Number: | 10.1002/kin.21172 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:130646 |