Kinetic mechanisms for aromatics are needed to successfully simulate the autoignition of transportation fuels using the surrogate fuel approach. An aromatic detailed kinetic mechanism that describes kinetics of C7-C11 methylated aromatics, including toluene, o-xylene, p-xylene, 1,2,4-trimethylbenzene, 1,3,5, trimethylbenzene and α−methylnaphthalene has been developed in the current study. The kinetic mechanism was built hierarchically using similar set of reaction pathways and reaction rate rules. In the mechanism developed, special emphasis is put on describing the detailed low-temperature ignition chemistry of o-xylene and 1,2,4-trimethylbenzene and, to our knowledge, this is the first attempt to do so in a detailed kinetic mechanism. In addition to kinetic modeling, new experimental data were acquired for toluene, o-xylene, and 1,2,4-trimethylbenzene using a rapid compression machine at low-to-intermediate temperatures and engine relevant pressures. In addition, the mechanism has been compared against data sets from the literature covering ignition delay times, flame speeds, and speciation profiles measured in a jet-stirred reactor and flow reactor. Good agreement is observed between the mechanism predictions and the experimental data. Kinetic analysis demonstrated the importance of including the low temperature chemistry of the benzylperoxy radicals to accurately capture the ignition propensity of o-xylene and 1,2,4-trimethylbenzene at low-to-intermediate temperatures and high pressures. The kinetic mechanism developed in the current study can be used for surrogate modeling of gasoline, jet and diesel fuels.

需要使用芳烃的动力学机制来使用替代燃料方法成功地模拟运输燃料的自燃。现已开发出描述C7-C11甲基化芳族化合物动力学的芳族详细动力学机制，包括甲苯，邻二甲苯，对二甲苯，1,2,4-三甲基苯，1,3,5，三甲基苯和α-甲基萘。目前的研究。使用相似的反应途径和反应速率规则组，建立了动力学机制。在开发的机理中，特别强调描述邻二甲苯和1,2,4-三甲基苯的详细低温点火化学，据我们所知，这是在详细的动力学机理中的首次尝试。除了动力学建模之外，还获得了甲苯，邻二甲苯和1,2的新实验数据。在中低温度和发动机相关压力下，使用快速压缩机使用4-三甲基苯。此外，已经将该机制与文献中涉及点火延迟时间，火焰速度和喷射搅拌反应器和流动反应器中测得的形态分布的数据集进行了比较。在机理预测和实验数据之间观察到良好的一致性。动力学分析表明，包括苄基过氧自由基的低温化学性质以准确捕获邻二甲苯和1,2,4-三甲基苯在中低温度和高压下的着火倾向的重要性。当前研究中开发的动力学机制可用于汽油，喷气机和柴油的替代模型。