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We report the investigation on the low-temperature oxidation of cyclohexane in a jet-stirred reactor over 500-742 K. Synchrotron vacuum ultraviolet photoionization mass spectrometry (SVUV-PIMS) was used for identifying and quantifying the oxidation species. Major products, cyclic olefins, and oxygenated products including reactive hydroperoxides and high oxygen compounds were detected. Compared with n-alkanes, a narrow low-temperature window (~80 K) was observed in the low-temperature oxidation of cyclohexane. Besides, a kinetic model for cyclohexane oxidation was developed based on the CNRS model[Combust. Flame 160, 2319 (2013)], which can better capture the experimental results than previous models. Based on the modeling analysis, the 1,5-H shift dominates the crucial isomerization steps of the first and second O2 addition products in the low-temperature chain branching process of cyclohexane. The negative temperature coefficient behavior of cyclohexane oxidation results from the reduced chain branching due to the competition from chain inhibition and propagation reactions, i.e. the reaction between cyclohexyl radical and O2 and the decomposition of cyclohexylperoxy radical, both producing cyclohexene and HO2 radical, as well as the decomposition of cyclohexylhydroperoxy radical producing hex-5-en-1-al and OH radical.  相似文献   
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在QCISD(T)/CBS//B3LYP/6-311++G(d,p)方法的基础上计算了DME(二甲基乙醚)低温氧化的中间体HPMF(HOOCH2OC(=O)H)的分解路径, 并且结合变分过渡态理论及RRKM/主方程求解了温度以及压力依赖的动力学速率. 计算结果表明,除了脱OH的直接解离路径之外,HPMF将经过异构分解生成甲酸及CH2OO中间体. 新的动力学数据的结果证实了CH2OO 路径是不容忽略的. 这条分解路径将会降低整个模型的低温氧化活性. 同时从化学本质上去分析了HPMF的化学结构以及电子效应,进一步解释及验证了计算结果的合理性.  相似文献   
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