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Low temperature oxidation of benzene and toluene in mixture with n-decane.
Proceedings of the Combustion Institute ( IF 3.4 ) Pub Date : 2013-01-01 , DOI: 10.1016/j.proci.2012.06.005
Olivier Herbinet 1 , Benoit Husson , Maude Ferrari , Pierre-Alexandre Glaude , Frédérique Battin-Leclerc
Affiliation  

The oxidation of two blends, benzene/n-decane and toluene/n-decane, was studied in a jet-stirred reactor with gas chromatography analysis (temperatures from 500 to 1100 K, atmospheric pressure, stoichiometric mixtures). The studied hydrocarbon mixtures contained 75% of aromatics in order to highlight the chemistry of the low-temperature oxidation of these two aromatic compounds which have a very low reactivity compared to large alkanes. The difference of behavior between the two aromatic reactants is highly pronounced concerning the formation of derived aromatic products below 800 K. In the case of benzene, only phenol could be quantified. In the case of toluene, significant amounts of benzaldehyde, benzene, and cresols were also formed, as well as several heavy aromatic products such as bibenzyl, phenylbenzylether, methylphenylbenzylether, and ethylphenylphenol. A comparison with results obtained with neat n-decane showed that the reactivity of the alkane is inhibited by the presence of benzene and, to a larger extent, toluene. An improved model for the oxidation of toluene was developed based on recent theoretical studies of the elementary steps involved in the low-temperature chemistry of this molecule. Simulations using this model were successfully compared with the obtained experimental results.

中文翻译:

苯和甲苯与正癸烷混合的低温氧化。

在喷射搅拌反应器中用气相色谱分析(温度从 500 到 1100 K,大气压,化学计量混合物)研究了两种混合物,苯/正癸烷和甲苯/正癸烷的氧化。研究的碳氢化合物混合物含有 75% 的芳烃,以突出这两种芳烃化合物的低温氧化化学,与大烷烃相比,它们的反应性非常低。两种芳香族反应物之间的行为差​​异在低于 800 K 的衍生芳香族产物的形成方面非常显着。在苯的情况下,只能对苯酚进行量化。在甲苯的情况下,还形成了大量的苯甲醛、苯和甲酚,以及几种重芳烃产品,如联苄基、苯基苄基醚、甲基苯基苄基醚、和乙基苯基苯酚。与使用纯正癸烷获得的结果进行比较表明,烷烃的反应性受到苯的抑制,并且在更大程度上,甲苯的存在。基于最近对该分子低温化学中涉及的基本步骤的理论研究,开发了一种改进的甲苯氧化模型。使用该模型的模拟成功地与获得的实验结果进行了比较。
更新日期:2019-11-01
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