Comprehensive Detailed Chemical Kinetic Modeling Study of Toluene Oxidation
Comprehensive Detailed Chemical Kinetic Modeling Study of Toluene Oxidation
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DOI：
10.1021/ef200900q
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发表时间：
2011-11-01
期刊：
影响因子：
5.3
通讯作者：
Dryer, F. L.
中科院分区：
文献类型：
--
作者：
Metcalfe, W. K.;Dooley, S.;Dryer, F. L.
已开发出包含 329 个物质和 1888 个可逆反应的详细化学动力学模型来描述甲苯及其中间体的氧化。该模型已在多种实验条件下得到验证，包括流动反应器、激波管、喷射搅拌反应器和火焰研究，并以甲苯、苯酚、苯和环戊二烯作为初始反应物。所有场地和初始反应物的预测和实验结果之间获得了良好的一致性。该模型不仅可用于预测甲苯和苯的化学性质，还可提供所需的子模型来描述较高分子量的烷基芳烃，这些烷基芳烃在较高分子量的燃料中更常见。
A detailed chemical kinetic model containing 329 species and 1888 reversible reactions has been developed to describe the oxidation of toluene and its intermediates. The model has been validated over a wide range of experimental conditions, including flow reactor, shock tube, jet-stirred reactor, and flame studies, and for toluene, phenol, benzene, and cyclopentadiene as initial reactants. Good agreement is obtained between predictions and experimental results for all venues and initial reactants. The model is of utility not only for predictions of toluene and benzene chemistry but also for providing a needed submodel to describe higher molecular-weight alkyl aromatics more typical of those found in higher molecular-weight fuels.