IEECAS OpenIR  > 粉尘与环境研究室
Effect of oligomerization reactions of Criegee intermediate with organicacid/peroxy radical on secondary organic aerosol formation from isopreneozonolysis
Chen, L(Chen, Long)1,2; Huang, Y(Huang, Yu)1,2; Xue, YG(Xue,Yonggang)1,2; Wang, WL(Wang, Wenliang)3; Huang, Yu
2018-08
Source PublicationAtmospheric Environment
Volume187Issue:2018Pages:218-229
Subtype期刊论文
AbstractSecondary organic aerosols (SOA) have significant effects on atmospheric chemistry, human health and climate forcing, but their formation mechanisms via Criegee chemistry are still poorly understood. Here we present a comprehensive theoretical investigation on the oligomerization reaction of stabilized Criegee intermediates (SCIs) with organic acid/peroxy radical by using ab initio quantum-chemical methodologies. Our results show that the ozonolysis of isoprene easily leads to a series of C3 and C4 stable CIs due to its larger exothermicity and spontaneity. The formed SCIs have two isomers: syn- and anti-, and anti- is more stable in energy than that of syn- by about 2–5 kcal mol⁻¹. The barrier heights of oligomerization reactions are very sensitive to the size and structure of functional groups near the central carbon atom site, indicating they can be tuned by the substitutions. Reaction between SCIs and peroxy radical contributes significantly to the formation of oligomer which is the dominant component of SOA. However, the reaction between SCIs and organic acid plays an important role in aerosol nucleation in some regions where high SCI and low H2O concentrations occur such as in terrestrial equatorial area. Such knowledge should be useful for understanding the mechanism of SOA formation from alkenes ozonolysis and for developing atmospheric chemistry models.
KeywordIsoprene Ozonolysis Criegee Intermediates Oligomerization Reactions Reaction Mechanisms Rate Coefficients
DOI10.1016/j.atmosenv.2018.06.001
Indexed BySCI
Project Number2016YFA0203000 ; 41401567 ; 41573138 ; 21473108 ; GJHZ1543 ; PolyU152083/14E ; SKLLQG1627 ; 2017BSHEDZZ62
Language英语
Funding OrganizationNational Key Research andDevelopment Program of China ; National Key Research andDevelopment Program of China ; NationalScience Foundation of China ; NationalScience Foundation of China ; Key Project ofInternational Coperation of the Chinese Academy of Sciences ; Key Project ofInternational Coperation of the Chinese Academy of Sciences ; Research Grants Council of Hong Kong ; Research Grants Council of Hong Kong ; Open foundation of State Key Laboratory of Loess andQuaternary Geology ; Open foundation of State Key Laboratory of Loess andQuaternary Geology ; Shaanxi ProvincePostdoctoral Science Foundation funded project ; Shaanxi ProvincePostdoctoral Science Foundation funded project
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Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ieecas.cn/handle/361006/5268
Collection粉尘与环境研究室
Corresponding AuthorHuang, Yu
Affiliation1.Key Lab of Aerosol Chemistry & Physics, Institute of Earth Environment, Chinese Academy of Sciences, Xi'an, Shaanxi, 710061, China
2.State Key Laboratory of Loess and Quaternary Geology, Institute of Earth Environment, Chinese Academy of Sciences, Xi'an 710061, China
3.School of Chemistry and Chemical Engineering, Key Laboratory for Macromolecular Science of Shaanxi Province, Shaanxi Normal University, Xi'an, Shaanxi, 710119,China
Recommended Citation
GB/T 7714
Chen, L,Huang, Y,Xue, YG,et al. Effect of oligomerization reactions of Criegee intermediate with organicacid/peroxy radical on secondary organic aerosol formation from isopreneozonolysis[J]. Atmospheric Environment,2018,187(2018):218-229.
APA Chen, L,Huang, Y,Xue, YG,Wang, WL,&Huang, Yu.(2018).Effect of oligomerization reactions of Criegee intermediate with organicacid/peroxy radical on secondary organic aerosol formation from isopreneozonolysis.Atmospheric Environment,187(2018),218-229.
MLA Chen, L,et al."Effect of oligomerization reactions of Criegee intermediate with organicacid/peroxy radical on secondary organic aerosol formation from isopreneozonolysis".Atmospheric Environment 187.2018(2018):218-229.
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