气候变化领域集成服务门户(CCPortal): Estimation of mechanistic parameters in the gas-phase reactions of ozone with alkenes for use in automated mechanism construction

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DOI	10.5194/acp-22-6167-2022
	Estimation of mechanistic parameters in the gas-phase reactions of ozone with alkenes for use in automated mechanism construction
	Newland, Mike J.; Mouchel-Vallon, Camille; Valorso, Richard; Aumont, Bernard; Vereecken, Luc; Jenkin, Michael E.; Rickard, Andrew R.
发表日期	2022
ISSN	1680-7316
EISSN	1680-7324
起始页码	6167
结束页码	6195
卷号	22 期号:9 页码:29
英文摘要	Reaction with ozone is an important atmospheric removal process for alkenes. The ozonolysis reaction produces carbonyls and carbonyl oxides (Criegee intermediates, CI), which can rapidly decompose to yield a range of closed shell and radical products, including OH radicals. Consequently, it is essential to accurately represent the complex chemistry of Criegee intermediates in atmospheric models in order to fully understand the impact of alkene ozonolysis on atmospheric composition. A mechanism construction protocol is presented which is suitable for use in automatic mechanism generation. The protocol defines the critical parameters for describing the chemistry following the initial reaction, namely the primary carbonyl/CI yields from the primary ozonide fragmentation, the amount of stabilisation of the excited CI, the unimolecular decomposition pathways, rates and products of the CI, and the bimolecular rates and products of atmospherically important reactions of the stabilised CI (SCI). This analysis implicitly predicts the yield of OH from the alkene-ozone reaction. A comprehensive database of experimental OH, SCI and carbonyl yields has been collated using reported values in the literature and used to assess the reliability of the protocol. The protocol provides estimates of OH, SCI and carbonyl yields with root mean square errors of 0.13 and 0.12 and 0.14, respectively. Areas where new experimental and theoretical data would improve the protocol and its assessment are identified and discussed.
学科领域	Environmental Sciences; Meteorology & Atmospheric Sciences
语种	英语
WOS研究方向	Environmental Sciences & Ecology ; Meteorology & Atmospheric Sciences
WOS记录号	WOS:000793190500001
来源期刊	ATMOSPHERIC CHEMISTRY AND PHYSICS
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/273402
作者单位	University of York - UK; Universite Paris-Est-Creteil-Val-de-Marne (UPEC); Centre National de la Recherche Scientifique (CNRS); UDICE-French Research Universities; Universite Paris Cite; Universite Gustave-Eiffel; Universite Paris-Est-Creteil-Val-de-Marne (UPEC); Helmholtz Association; Research Center Julich; UK Research & Innovation (UKRI); Natural Environment Research Council (NERC); NERC National Centre for Atmospheric Science; University of York - UK; Centre National de la Recherche Scientifique (CNRS); Universite de Toulouse; Universite Toulouse III - Paul Sabatier; Centre National de la Recherche Scientifique (CNRS)
推荐引用方式 GB/T 7714	Newland, Mike J.,Mouchel-Vallon, Camille,Valorso, Richard,et al. Estimation of mechanistic parameters in the gas-phase reactions of ozone with alkenes for use in automated mechanism construction[J],2022,22(9):29.
APA	Newland, Mike J..,Mouchel-Vallon, Camille.,Valorso, Richard.,Aumont, Bernard.,Vereecken, Luc.,...&Rickard, Andrew R..(2022).Estimation of mechanistic parameters in the gas-phase reactions of ozone with alkenes for use in automated mechanism construction.ATMOSPHERIC CHEMISTRY AND PHYSICS,22(9),29.
MLA	Newland, Mike J.,et al."Estimation of mechanistic parameters in the gas-phase reactions of ozone with alkenes for use in automated mechanism construction".ATMOSPHERIC CHEMISTRY AND PHYSICS 22.9(2022):29.