| The chemical mechanism of the limonene ozonolysis reaction in the SOA formation: A quantum chemistry and direct dynamic study | |
| Department | 固体润滑国家重点实验室 |
| Sun TL(孙廷利); Wang YD(王玉东); Zhang CX(张晨曦); Sun XM(孙孝敏); Wang WX(王文兴) | |
| 2011 | |
| Source Publication | Atmospheric Environment
 |
| ISSN | 1352-2310 |
| Volume | 45Pages:1725-1731 |
| Abstract | The ozonolysis of limonene is one of themost important processes for secondary organic aerosol formation and a detailed understanding of the atmospheric chemistry of d-limonene is highly urgent. In this paper, the reaction of d-limonene with O3 has been studied using high level molecular orbital theory. A detailed description of the possible ozonolysis mechanism in the presence of H2O or NO is provided. The main products obtained are keto-limonene, limononic acid and 7OH-lim, which are low vapor pressure compounds. On the basis of the quantum chemical information, the direct dynamic calculation is per- formed and the rate constants are calculated over a temperature range of 200w800 K using the transition state theory and canonical varitional transition state theory with small-curvature tunneling effect. The four-parameter formula of rate constants with the temperature is fitted and the lifetimes of the reaction species in the troposphere are estimated according to the rate constants, which can provide helpful information to the model simulation study. |
| Keyword | Limonene Ozone Formation Mechanism Quantum Chemistry Direct Dynamic Calculation |
| Subject Area | 材料科学与物理化学 |
| Funding Organization | National Natural Science Foundation of China (NO.20903062;20873074;20737001);Natural Science Foundation of Shandong Province (NO.Q2008B07);Independent Innovation Foundation of Shandong University (NO.2010TS064);Open Project from State Key Laboratory of Environmental Chemistry and Ecotoxicology,Research Center for Eco-Environmental Sciences,Chinese Academy of Sciences (NO.KF2009-10) |
| Indexed By | SCI |
| Language | 英语 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.licp.cn/handle/362003/691 |
| Collection | 固体润滑国家重点实验室（LSL） |
| Corresponding Author | Sun XM(孙孝敏) |
| Recommended Citation GB/T 7714 | Sun TL,Wang YD,Zhang CX,et al. The chemical mechanism of the limonene ozonolysis reaction in the SOA formation: A quantum chemistry and direct dynamic study[J]. Atmospheric Environment,2011,45:1725-1731. |
| APA | 孙廷利,王玉东,张晨曦,孙孝敏,&王文兴.(2011).The chemical mechanism of the limonene ozonolysis reaction in the SOA formation: A quantum chemistry and direct dynamic study.Atmospheric Environment,45,1725-1731. |
| MLA | 孙廷利,et al."The chemical mechanism of the limonene ozonolysis reaction in the SOA formation: A quantum chemistry and direct dynamic study".Atmospheric Environment 45(2011):1725-1731. |
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| 20111725-1731.PDF（259KB） | 开放获取 | License | View Application Full Text | |||
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