Perspective on Mechanism Development and Structure-Activity Relationships for Gas-Phase Atmospheric Chemistry
Identifieur interne : 000B98 ( Main/Exploration ); précédent : 000B97; suivant : 000B99Perspective on Mechanism Development and Structure-Activity Relationships for Gas-Phase Atmospheric Chemistry
Auteurs : L. Vereecken [Allemagne] ; B. Aumont [France] ; I. Barnes ; J. W. Bozzelli ; M. J. Goldman ; W. H. Green ; S. Madronich [États-Unis] ; M. R. Mcgillen ; A. Mellouki [France] ; J. J. Orlando [États-Unis] ; B. Picquet-Varrault [France] ; A. R. Rickard ; W. R. Stockwell ; T. J. Wallington ; W. P. L. CarterSource :
- International Journal of Chemical Kinetics [ 0538-8066 ] ; 2018-06.
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.
Url:
DOI: 10.1002/kin.21172
Affiliations:
- Allemagne, France, États-Unis
- Centre-Val de Loire, Région Centre
- Orléans
- Centre Val de Loire Université, Université d'Orléans
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Le document en format XML
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<country>France</country>
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<author><name sortKey="Orlando, J J" sort="Orlando, J J" uniqKey="Orlando J" first="J. J." last="Orlando">J. J. Orlando</name>
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<country>États-Unis</country>
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</author>
<author><name sortKey="Picquet Varrault, B" sort="Picquet Varrault, B" uniqKey="Picquet Varrault B" first="B." last="Picquet-Varrault">B. Picquet-Varrault</name>
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<orgName>Université Paris Diderot - Paris 7</orgName>
<orgName type="acronym">UPD7</orgName>
<date type="end">2019-12-31</date>
<desc> <address> <addrLine>5 rue Thomas-Mann - 75205 Paris cedex 13</addrLine>
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<ref type="url">http://www.univ-paris-diderot.fr</ref>
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<orgName type="acronym">CNRS</orgName>
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</hal:affiliation>
<country>France</country>
</affiliation>
</author>
<author><name sortKey="Rickard, A R" sort="Rickard, A R" uniqKey="Rickard A" first="A. R." last="Rickard">A. R. Rickard</name>
</author>
<author><name sortKey="Stockwell, W R" sort="Stockwell, W R" uniqKey="Stockwell W" first="W. R." last="Stockwell">W. R. Stockwell</name>
</author>
<author><name sortKey="Wallington, T J" sort="Wallington, T J" uniqKey="Wallington T" first="T. J." last="Wallington">T. J. Wallington</name>
</author>
<author><name sortKey="Carter, W P L" sort="Carter, W P L" uniqKey="Carter W" first="W. P. L." last="Carter">W. P. L. Carter</name>
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</analytic>
<idno type="DOI">10.1002/kin.21172</idno>
<series><title level="j">International Journal of Chemical Kinetics</title>
<idno type="ISSN">0538-8066</idno>
<imprint><date type="datePub">2018-06</date>
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<front><div type="abstract" xml:lang="en"> <p>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.</p>
</div>
</front>
</TEI>
<affiliations><list><country><li>Allemagne</li>
<li>France</li>
<li>États-Unis</li>
</country>
<region><li>Centre-Val de Loire</li>
<li>Région Centre</li>
</region>
<settlement><li>Orléans</li>
</settlement>
<orgName><li>Centre Val de Loire Université</li>
<li>Université d'Orléans</li>
</orgName>
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<tree><noCountry><name sortKey="Barnes, I" sort="Barnes, I" uniqKey="Barnes I" first="I." last="Barnes">I. Barnes</name>
<name sortKey="Bozzelli, J W" sort="Bozzelli, J W" uniqKey="Bozzelli J" first="J. W." last="Bozzelli">J. W. Bozzelli</name>
<name sortKey="Carter, W P L" sort="Carter, W P L" uniqKey="Carter W" first="W. P. L." last="Carter">W. P. L. Carter</name>
<name sortKey="Goldman, M J" sort="Goldman, M J" uniqKey="Goldman M" first="M. J." last="Goldman">M. J. Goldman</name>
<name sortKey="Green, W H" sort="Green, W H" uniqKey="Green W" first="W. H." last="Green">W. H. Green</name>
<name sortKey="Mcgillen, M R" sort="Mcgillen, M R" uniqKey="Mcgillen M" first="M. R." last="Mcgillen">M. R. Mcgillen</name>
<name sortKey="Rickard, A R" sort="Rickard, A R" uniqKey="Rickard A" first="A. R." last="Rickard">A. R. Rickard</name>
<name sortKey="Stockwell, W R" sort="Stockwell, W R" uniqKey="Stockwell W" first="W. R." last="Stockwell">W. R. Stockwell</name>
<name sortKey="Wallington, T J" sort="Wallington, T J" uniqKey="Wallington T" first="T. J." last="Wallington">T. J. Wallington</name>
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<country name="Allemagne"><noRegion><name sortKey="Vereecken, L" sort="Vereecken, L" uniqKey="Vereecken L" first="L." last="Vereecken">L. Vereecken</name>
</noRegion>
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<country name="France"><noRegion><name sortKey="Aumont, B" sort="Aumont, B" uniqKey="Aumont B" first="B." last="Aumont">B. Aumont</name>
</noRegion>
<name sortKey="Mellouki, A" sort="Mellouki, A" uniqKey="Mellouki A" first="A." last="Mellouki">A. Mellouki</name>
<name sortKey="Picquet Varrault, B" sort="Picquet Varrault, B" uniqKey="Picquet Varrault B" first="B." last="Picquet-Varrault">B. Picquet-Varrault</name>
</country>
<country name="États-Unis"><noRegion><name sortKey="Madronich, S" sort="Madronich, S" uniqKey="Madronich S" first="S." last="Madronich">S. Madronich</name>
</noRegion>
<name sortKey="Orlando, J J" sort="Orlando, J J" uniqKey="Orlando J" first="J. J." last="Orlando">J. J. Orlando</name>
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