The reaction networks responsible for aromatics formation in counterflow flames of the C₃H₄ isomers allene and propyne are identified through a combined experimental and modeling study. Mole fraction profiles of near-atmospheric pressure (933 mbar) diffusion flames fueled by the C₃H₄ isomers are analyzed by means of a newly assembled, chemically detailed kinetic mechanism. The experiment consists of a counterflow burner system that is coupled to a high-resolution time-of-flight molecular-beam mass spectrometer with single-photon ionization via synchrotron-generated vacuum-ultraviolet photons. Flame-sampled, mass-specific photoionization efficiency curves are used to identify the presence of aliphatically substituted aromatic species in addition to the commonly considered pericondensed ring structures. The new mechanism describes the formation and growth of aromatics through repetitive sequences of radical–radical and radical–molecule reactions that include C₁C₆ intermediates. Higher concentrations of aromatic species are observed in the allene flame and the new mechanism captures the observed experimental trends very accurately. The results indicate the importance of the aliphatically substituted aromatics and of ring-enlargement reactions for the growth reactions. According to the model simulations, radical+radical recombination and PAH-radical+molecule reactions play an important role in PAH growth.

通过结合实验和模型研究，确定了在C ₃ H ₄异构体丙二烯和丙炔的逆流火焰中形成芳烃的反应网络。C ₃ H ₄助燃的近大气压（933 mbar）扩散火焰的摩尔分数分布通过新组装的，化学详细的动力学机理分析异构体。该实验由一个逆流燃烧器系统组成，该系统与同步飞行器产生的真空-紫外线光子通过单光子电离与高分辨率的飞行时间分子束质谱仪耦合。火焰采样的质量比光电离效率曲线用于确定脂族取代的芳香族物种的存在，以及通常认为的过缩环结构。这种新机制通过自由基-自由基和自由基-分子反应的重复序列（包括C ₁ C _6）描述了芳香族化合物的形成和生长。中间体。在艾伦火焰中观察到较高浓度的芳香族物种，新机制非常准确地捕获了观察到的实验趋势。结果表明脂族取代的芳族化合物和环增长反应对于生长反应的重要性。根据模型模拟，自由基+自由基重组和PAH-自由基+分子反应在PAH的生长中起重要作用。