کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6329198 | 1619780 | 2014 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Mechanistic and kinetic studies on the OH-initiated atmospheric oxidation of fluoranthene
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کلمات کلیدی
موضوعات مرتبط
علوم زیستی و بیوفناوری
علوم محیط زیست
شیمی زیست محیطی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The atmospheric oxidation of polycyclic aromatic hydrocarbons (PAHs) can generate toxic derivatives which contribute to the carcinogenic potential of particulate organic matter. In this work, the mechanism of the OH-initiated atmospheric oxidation of fluoranthene (Flu) was investigated by using high-accuracy molecular orbital calculations. All of the possible oxidation pathways were discussed, and the theoretical results were compared with the available experimental observation. The rate constants of the crucial elementary reactions were evaluated by the Rice-Ramsperger-Kassel-Marcus (RRKM) theory. The main oxidation products are a range of ring-retaining and ring-opening chemicals containing fluoranthols, fluoranthones, fluoranthenequinones, nitro-fluoranthenes, dialdehydes and epoxides. The overall rate constant of the OH addition reaction is 1.72 Ã 10â 11 cm3 moleculeâ 1 sâ 1 at 298 K and 1 atm. The atmospheric lifetime of Flu determined by OH radicals is about 0.69 days. This work provides a comprehensive investigation of the OH-initiated oxidation of Flu and should help to clarify its atmospheric conversion.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Science of The Total Environment - Volume 490, 15 August 2014, Pages 639-646
Journal: Science of The Total Environment - Volume 490, 15 August 2014, Pages 639-646
نویسندگان
Juan Dang, Xiangli Shi, Qingzhu Zhang, Jingtian Hu, Jianmin Chen, Wenxing Wang,