Toluene is an important compound in the chemical industry as well as an often chosen simple surrogate compound for aromatic components in transport fuels. As a result, an improved understanding of the liquid phase oxidation of toluene is of interest to both the chemical industry and the transportation sector. In this work, a detailed autoxidation mechanism for the liquid phase oxidation of toluene is developed using an automated mechanism generation tool. The resultant mechanism is significantly improved using quantum chemistry calculations to update the thermodynamic parameters of key species in solution. Comparisons are made between the predicted and experimentally measured induction period and the obtained mechanism. The agreement between both is found to be within 1 order of magnitude. Rate of production analysis and sensitivity analysis are carried out to explain and understand the reactions paths present in the mechanism. The behavior of the mechanism is commented upon qualitatively; however, no quantitative data could be obtained with the selected test method.

中文翻译：

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准确预测芳烃的液相氧化：甲苯自动氧化的详细动力学机理

甲苯是化学工业中的重要化合物，也是用于运输燃料中芳族成分的常用简单替代化合物。结果，化学工业和运输业都对甲苯的液相氧化有更好的了解。在这项工作中，使用自动化的机理生成工具开发了用于甲苯液相氧化的详细的自氧化机理。使用量子化学计算来更新溶液中关键物质的热力学参数，从而显着改善了所得机理。在预测的诱导期和实验测量的诱导期与获得的机理之间进行比较。发现两者之间的一致性在1个数量级内。进行生产率分析和敏感性分析以解释和理解机理中存在的反应路径。该机制的行为被定性地评述。但是，选择的测试方法无法获得定量数据。