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Shock tube and modeling study of 2,7-dimethyloctane pyrolysis and oxidation

机译：2,7-二甲基辛烷热解氧化的激波管及建模研究

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High molecular weight iso-paraffinic molecules are found in conventional petroleum, Fischer-Tropsch (FT), and other alternative hydrocarbon fuels, yet fundamental combustion studies on this class of compounds are lacking. In the present work, ignition delay time measurements in 2,7-dimethyloctane/air were carried out behind reflected shock waves using conventional and constrained reaction volume (CRV) methods. The ignition delay time measurements covered the temperature range 666-1216K, pressure range 12-27atm, and equivalence ratio of 0.5 and 1. The ignition delay time temperatures span the low-, intermediate- and high-temperature regimes for 2,7-dimethyloctane (2,7-DMO) oxidation. Clear evidence of negative temperature coefficient behavior was observed near 800K. Fuel time-history measurements were also carried out in pyrolysis experiments in mixtures of 2000ppm 2,7-DMO/argon at pressures near 16 and 35atm, and in the temperature range of 1126-1455K. Based on the fuel removal rates, the overall 2,7-DMO decomposition rate constant can be represented with k =4.47×105 exp(-23.4[kcal/mol]/RT) [1/s]. Ethylene time-history measurements in pyrolysis experiments at 16atm are also provided. The current shock tube dataset was simulated using a novel chemical kinetic model for 2,7-DMO. The reaction mechanism includes comprehensive low- and high-temperature reaction classes with rate constants assigned using established rules. Comparisons between the simulated and experimental data show simulations reproduce the qualitative trends across the entire range of conditions tested. However, the present kinetic modeling simulations cannot quantitatively reproduce a number of experimental data points, and these are analyzed herein.
机译：在常规石油，费-托（FT）和其他替代烃类燃料中发现了高分子量的异链烷烃分子，但目前尚缺乏对该类化合物进行基本燃烧的研究。在目前的工作中，使用常规的和受限的反应体积（CRV）方法，在反射的冲击波后，在2,7-二甲基辛烷/空气中进行点火延迟时间测量。点火延迟时间的测量范围为温度范围666-1216K，压力范围12-27atm，当量比为0.5和1。点火延迟时间温度涵盖了2,7-二甲基辛烷的低温，中温和高温状态（2,7-DMO）氧化。在800K附近观察到明显的负温度系数行为证据。还在热解实验中在2000ppm 2,7-DMO /氩气的混合物中，在16at和35atm的压力下以及在1126-1455K的温度范围内进行了燃料时间历史测量。基于燃料去除速率，可以用k = 4.47×105 exp（-23.4 [kcal / mol] / RT）[1 / s]表示总的2,7-DMO分解速率常数。还提供了在16atm的热解实验中的乙烯时间历史测量值。当前的激波管数据集使用2,7-DMO的新型化学动力学模型进行了模拟。反应机理包括全面的低温和高温反应类别，并使用既定规则分配速率常数。模拟和实验数据之间的比较表明，模拟再现了在整个测试条件范围内的定性趋势。但是，当前的动力学建模仿真不能定量地重现许多实验数据点，在此进行了分析。

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