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Based on density functional theory(DFT) and transition state theory(TST), the formation process of benzopyrene in the cylinder of internal combustion engines was investigated by phenyl-addition cyclization(PAC) mechanism. The results show that the entrance reactions of both anthracene free edge and sawtooth edge with phenyl exhibit barrierless, high exotherm and fast rate. By analyzing the rate-limiting step rates of each pathway, it is found that the anthracene free edge C1 site is more likely to generate benzopyrene than the sawtooth edge C2 site, and the optimal reaction pathway rate-limiting step energy barrier is only 176.2kJ/mol with a reaction rate of 3.7×109s-1. The rate-limiting step of the two main paths at the C2 position of the sawtooth edge is the isomerization of the five-membered ring into the six-membered ring. The energy barrier is up to 417.2kJ/mol and 421.7kJ/mol, and the reaction rates are 8.7×104s-1 and 5.8×104s-1, respectively. In addition, the H migration reaction on the aromatic ring is more difficult than on the aliphatic chain. This study provides the mechanism of PAC generation of benzopyrene, which gives a theoretical basis for the construction of chemical kinetics model of benzopyrene and is important for predicting the generation of benzopyrene in the cylinder of internal combustion engines.
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| 科 Family | 属数 Number of genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) | 属 Genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) |
|---|---|---|---|---|---|---|
| 鹅膏菌科Amanitaceae | 2 | 11 | 5.26 | 鹅膏菌属 Amanita | 10 | 4.78 |
| 小菇科 Mycenaceae | 2 | 12 | 5.74 | 丝盖伞属 Inocybe | 5 | 2.39 |
| 多孔菌科 Polyporaceae | 8 | 14 | 6.70 | 蜡蘑属 Laccaria | 5 | 2.39 |
| 红菇科 Russulaceae | 3 | 23 | 11.00 | 小皮伞属 Marasmius | 6 | 2.87 |
| 小菇属 Mycena | 11 | 5.26 | ||||
| 光柄菇属 Pluteus | 5 | 2.39 | ||||
| 红菇属 Russula | 17 | 8.13 | ||||
| 栓菌属 Trametes | 5 | 2.39 |
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