globalchange  > 气候变化事实与影响
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
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