Perspective on Mechanism Development and Structure‐Activity Relationships for Gas‐Phase Atmospheric Chemistry

Andrew Robert Rickard, L. Vereecken, B. Aumont, I Barnes, J. W. Bozzelli, M. J. Goldman, W. H. Green, S. Madronich, M. McGillen, A. Mellouki, J. J. Orlando, Timothy J. Wallington, B. Picquet-Varrault, W. R. Stockwell , W. P. L. Carter

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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.
Original languageEnglish
Pages (from-to)435-469
Number of pages34
JournalInternational journal of chemical kinetics
Issue number6
Early online date12 Apr 2018
Publication statusE-pub ahead of print - 12 Apr 2018

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  • structure activity relationships

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