高压高温下hex-5-en-1-yl自由基热解实验与模型研究,Combustion and Flame

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高压高温下hex-5-en-1-yl自由基热解实验与模型研究
Combustion and Flame ( IF 5.8 ) Pub Date : 2019-03-01 , DOI: 10.1016/j.combustflame.2018.12.029
Miroslaw K. Liszka , Kenneth Brezinsky

摘要以6-溴-1-己烯为前驱体，研究了己-5-烯-1-基自由基的热解。在高压（40、100 和 200 巴）和温度（900 至 1450 K）下使用 6-溴-1-己烯（约 160 ppm）的稀释混合物完成冲击管实验，以确定实验压力是否发生变化对产物分布有影响，以及高实验压力是否会导致形成烷基环戊烷。另一组实验是使用更高浓度的 6-溴-1-己烯（358 ppm）燃料混合物完成的，以确定产品分布的变化是否由改变实验压力或反应区中的初始燃料浓度引起。发现在当前实验条件下，产物分布对初始燃料浓度敏感。当前工作中观察到的主要产品包括乙烯、丙二烯、丙炔、甲烷、乙炔、丙烯、丁二炔、乙烯基乙炔、1,5-己二烯、苯和环己烯。还使用 1,5-己二烯作为燃料完成了一组额外的实验，以确定 6-溴-1-己烯热解是否可能以 HBr 损失为主，这将导致 1,5-己二烯的形成作为主要的初始产品，但发现并非如此。使用反应机制生成器和 JetSurF 2 机制作为种子机制生成了一种机制，试图对当前的实验数据进行建模，但在 6-bromo-1-己烯实验中发现它不能捕获苯的形成。如果用于模拟的燃料混合物由 50% 1,5-己二烯和 50% hex-5-en-1-yl 自由基组成，则通过该机制获得对 6-bromo-1-己烯热解数据的合理预测。使用纯 hex-5-en-1-yl 自由基作为模拟燃料导致几乎所有物种的实验数据预测都很差，除了甲烷。

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Experimental and modeling study of hex-5-en-1-yl radical pyrolysis at very high pressure and temperature

Abstract The pyrolysis of the hex-5-en-1-yl radical was studied with the use of 6-bromo-1-hexene as the precursor. Shock tube experiments were completed at high pressures (40, 100, and 200 bar) and temperatures (900 to 1450 K) with dilute mixtures of 6-bromo-1-hexene (approximately 160 ppm) to determine whether a variation of the experimental pressure has an effect on the product distribution, and whether high experimental pressures may lead to the formation of alkylcyclopentanes. Another set of experiments was completed using a higher concentration fuel mixture of 6-bromo-1-hexene (358 ppm) to determine whether the product distribution changes were caused by varying the experimental pressure, or the initial fuel concentration in the reaction zone. It was found that at the current experimental conditions the product distribution is sensitive to the initial fuel concentration. Among the major products observed in the current work were ethylene, propadiene, propyne, methane, acetylene, propene, diacetylene, vinylacetylene, 1,5-hexadiene, benzene, and cyclohexene. An additional set of experiments was also completed using 1,5-hexadiene as the fuel to determine whether 6-bromo-1-hexene pyrolysis might be dominated by HBr loss which would result in the formation of 1,5-hexadiene as the dominant initial product, but it was found not to be the case. A mechanism was generated using the Reaction Mechanism Generator with the JetSurF 2 mechanism as the seed mechanism in an attempt to model the current experimental data, but it was found to not be able to capture the benzene formation in the 6-bromo-1-hexene experiments. A reasonable prediction of the 6-bromo-1-hexene pyrolysis data was obtained with the mechanism if the fuel mixture used for simulations was composed of 50% 1,5-hexadiene and 50% hex-5-en-1-yl radical. Using purely hex-5-en-1-yl radical as the fuel for the simulations resulted in poor prediction of the experimental data for almost all the species, except for methane.

更新日期：2019-03-01

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