| Secondary organic aerosol formation mechanism by heterogeneous reaction of isoprene with OH radical: a theoretical study | |
| Department | 固体润滑国家重点实验室 |
| Zhang CX(张晨曦); Sun XM(孙孝敏); Wang WX(王文兴) | |
| 2011 | |
| Source Publication | Asian Journal of Chemistry
 |
| ISSN | 0970-7077 |
| Volume | 23Issue:9Pages:4053-4064 |
| Abstract | The comprehensive mechanism of OH-isoprene system is reported. The profile of the potential energy surface was constructed and all of the possible channels were discussed. Geometries have been optimized at the B3LYP level with the 6-31+G** basis set. Part single-point energy calculations have been carried at the QCISD(T)/6-31+G** or B3LYP/6-311++G(3df,2pd) level. Some polyols, for example 2-methylbutanetetraol, are identified, which are easy to take place the aerosol-phase heterogeneous chemical reactions in the formation of secondary organic aerosol. Physical properties such as heats of formation, standard entropies, Gibbs free energies of formation and solvation energies are determined using quantum mechanics method. The quantum mechanics results are used to calculate the equilibrium distributions of the available minima and the equilibrium constants (reported as log K) of aerosol-phase chemical reactions both in gas-phase and aqueous-phase. The results of quantum mechanics calculations are potentially useful in determining the relative thermodynamic tendency for atmospheric aerosol-phase reactions. |
| Keyword | Isoprene Oh Radical Heterogeneous Reaction Secondary Organic Aerosol |
| Subject Area | 材料科学与物理化学 |
| Funding Organization | National Natural Science Foundation of China (No. 20903062;No. 20873074;No. 20737001);Natural Science Foundation of Shandong Province (No.Q2008B07) |
| Indexed By | SCI |
| Language | 英语 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.licp.cn/handle/362003/689 |
| 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 | Zhang CX,Sun XM,Wang WX. Secondary organic aerosol formation mechanism by heterogeneous reaction of isoprene with OH radical: a theoretical study[J]. Asian Journal of Chemistry,2011,23(9):4053-4064. |
| APA | 张晨曦,孙孝敏,&王文兴.(2011).Secondary organic aerosol formation mechanism by heterogeneous reaction of isoprene with OH radical: a theoretical study.Asian Journal of Chemistry,23(9),4053-4064. |
| MLA | 张晨曦,et al."Secondary organic aerosol formation mechanism by heterogeneous reaction of isoprene with OH radical: a theoretical study".Asian Journal of Chemistry 23.9(2011):4053-4064. |
| Files in This Item: | ||||||
| File Name/Size | DocType | Version | Access | License | ||
| 20114053-4064.PDF（1246KB） | 开放获取 | License | View Application Full Text | |||
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment