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FORMATION MECHANISM OF POLYCYCLIC AROMATIC HYDROCARBONS IN THE BENZENE FLAME: DENSITY FUNCTIONAL TIGHT BINDING MOLECULAR DYNAMICS SIMULATIONS

机译：苯火焰中多环芳烃的形成机理：密度泛函紧密结合分子动力学模拟

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High temperature density functional tight binding (DFTB) molecular dynamics simulations were performed to study the formation mechanism of polycyclic aromatic hydrocarbons (PAH) during benzene combustions. We observed that the initiation reactions may happen due to the thermal decomposition, i.e., C_6H_6 → C_6H_5 + H, C_6H_5 → C_6H_4. In the next step these aromatic radicals break and form linear hydrocarbon species. In the subsequent stages, mostly these linear (radical) hydrocarbons take part in the reactions to from small PAH. Thus the ring formation during PAH formation is mainly intramolecular reactions. We observed that presence of hydrogen substantially slows down the growth process.

机译：进行了高温密度泛函紧密结合（DFTB）分子动力学模拟，以研究苯燃烧过程中多环芳烃（PAH）的形成机理。我们观察到引发反应可能由于热分解而发生，即C_6H_6→C_6H_5 + H，C_6H_5→C_6H_4。在下一步中，这些芳族基团断裂并形成直链烃类。在随后的阶段中，这些直链（自由基）烃大多参与从小的PAH到反应的过程。因此，在PAH形成期间的环形成主要是分子内反应。我们观察到氢的存在大大减慢了生长过程。

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《International conference on carbon;CARBON 08》|2008年|P.1118-1119|共2页
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Biswajit Saha; Stephan Irle; Keiji Morokuma;
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中图分类碳及其无机化合物;
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FORMATION MECHANISM OF POLYCYCLIC AROMATIC HYDROCARBONS IN THE BENZENE FLAME: DENSITY FUNCTIONAL TIGHT BINDING MOLECULAR DYNAMICS SIMULATIONS

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