DOI: 10.1016/j.atmosenv.2014.10.042
Scopus记录号: 2-s2.0-84910022722
论文题名: Theoretical model on the formation possibility of secondary organic aerosol from <sup/>OH initialed oxidation reaction of styrene in the presence of O2/NO
作者: Wang H ; , Ji Y ; , Gao Y ; , Li G ; , An T
刊名: Atmospheric Environment
ISSN: 0168-2563
EISSN: 1573-515X
出版年: 2015
卷: 101 起始页码: 1
结束页码: 9
语种: 英语
英文关键词: OH initiated oxidation
; Kinetics
; Mechanisms
; SOA formation
; Styrene
; Theoretical study
Scopus关键词: Abstracting
; Aerosols
; Air quality
; Electronic states
; Enzyme kinetics
; Mechanisms
; Nitrates
; Pollution
; Styrene
; Volatile organic compounds
; Atmospheric conditions
; Atmospheric pollution
; Canonical variational transition-state theories
; Secondary organic aerosols
; Small-curvature tunneling
; SOA formation
; Theoretical study
; Volatile organic compound (VOC)
; Oxidation
; aldehyde derivative
; nitric oxide
; nitrite
; organic nitrate
; oxygen
; peroxy radical
; styrene
; volatile organic compound
; aerosol formation
; air quality
; alkene
; atmospheric pollution
; hydroxyl radical
; nitrogen oxides
; oxidation
; peroxy radical
; reaction kinetics
; volatile organic compound
; aerosol
; air pollutant
; air pollution
; air quality
; altitude
; Article
; China
; decomposition
; oxidation
; reaction analysis
; recycling
; theoretical model
; China
; Guangdong
; Guangzhou
Scopus学科分类: Environmental Science: Water Science and Technology
; Earth and Planetary Sciences: Earth-Surface Processes
; Environmental Science: Environmental Chemistry
英文摘要: Understanding OH oxidation reaction is vital in understanding atmospheric pollution dynamics, and developing possible strategies for countering pollutant problems. This study used a theory-based approach to model the formation mechanisms of secondary organic aerosol (SOA) from styrene- OH oxidation reactions in the presence of O2/NO. As a comparative measure, the mechanisms in the absence of NO (representing a pollution-free environment) were also investigated. The results showed that styrene can be initially attacked by OH in two ways: OH-addition and H-abstraction. The OH-aliphatic-addition pathway occurs easily; the H-abstraction pathway may be ignored given atmospheric conditions. It was found that IMaddβ (C6H5CHCH2OH) was the main intermediate, and could be transformed to a peroxyl radical in the presence of O2. In the NO-free atmosphere, the peroxyl radical was decomposed to recycling- OH and aldehydes. In the NO-polluted atmosphere, it could be degraded to organic nitrate (RO-NO2) which plays an important role in the production of SOA. Besides, the percent of organic nitrate in the particulate phase was calculated within the range of 2.4%-6.3% in Guangzhou city, and organic nitrates may constitute an important fraction of the total organic aerosol. The kinetic data calculated using canonical variational transition state theory with the small-curvature tunneling correction showed that, in the NO-polluted/unpolluted atmospheres, the styrene- OH oxidation reaction easily occurred across an altitude range of 0-12km. Especially, peroxyl radical lifetime was 10-3s in the high NO-polluted atmosphere, indicating that the styrene- OH oxidation reaction could significantly contribute to SOA formation in the NO-polluted atmosphere. The current results informed possible approaches for forming SOA from volatile organic compound (VOC) oxidation reactions, and could help evaluate regional air quality, especially in high NO-polluted atmospheres. © 2014 Elsevier Ltd.
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资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/82113
Appears in Collections: 气候变化事实与影响
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作者单位: State Key Laboratory of Organic Geochemistry, Guangdong Key Laboratory of Environmental Resources Utilization and Protection, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou, China; University of Chinese Academy of Sciences, Beijing, China
Recommended Citation:
Wang H,, Ji Y,, Gao Y,et al. Theoretical model on the formation possibility of secondary organic aerosol from <sup/>OH initialed oxidation reaction of styrene in the presence of O2/NO[J]. Atmospheric Environment,2015-01-01,101