Kinetic and thermodynamic issues in the formation of aromatic compounds in flames of aliphatic fuels
Kinetic and thermodynamic issues in the formation of aromatic compounds in flames of aliphatic fuels
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DOI：
10.1016/0010-2180(92)90124-8
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发表时间：
1992-10
影响因子：
4.4
通讯作者：
James A. Miller;C. Melius
中科院分区：
文献类型：
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作者：
James A. Miller;C. Melius
我们已经制定了一个化学动力学模型来预测的增长，高级烃在轻度炭黑C2 H2/O2/Ar火焰。该模型的预测结果与Bastin等人的实验结果（第二十二届燃烧研讨会）相比较。对反应机理的分析表明，1CH 2的反应在形成C3和C4烃并最终导致成环的过程中起着核心作用。几种可能性被认为是环化反应。最有可能的候选者涉及其中氢原子未被最佳放置的反应络合物。对这一点进行了较为详细的讨论。我们认为，“第一环”最有可能是由两个炔丙基自由基，C3 H3 + C3 H3 <$C6H5 + H或C3 H3 + C3 H3 <$C6H6反应形成的。
We have formulated a chemical kinetic model to predict the growth of higher hydrocarbons in a lightly sooting C2H2/O2/Ar flame. The predictions of the model compare favorably with the experimental results of Bastin et al. (Twenty-Second Combustion Symposium). Analysis of the mechanism shows that reactions of1CH2play a central role in forming the C3and C4hydrocarbons that ultimately lead to ring formation. Several possibilities are considered for the cyclization reaction. The most likely candidates involve reaction complexes in which the hydrogen atoms are not optimally placed. This point is discussed in some detail. We argue that the “first ring” is most likely formed by reaction of two propargyl radicals, C3H3+ C3H3⇐ C6H5+ H or C3H3+ C3H3⇐ C6H6.