Investigation of ethane pyrolysis and oxidation at high pressures using global optimization based on shock tube data
Investigation of ethane pyrolysis and oxidation at high pressures using global optimization based on shock tube data
复制标题
DOI：
10.1016/j.proci.2016.05.039
复制
发表时间：
2017
期刊：
影响因子：
--
通讯作者：
V. Samu;T. Varga;K. Brezinsky;T. Turányi
中科院分区：
文献类型：
--
作者：
V. Samu;T. Varga;K. Brezinsky;T. Turányi
Tranter等人在高压激波管中进行了一系列乙烷氧化和热解实验，实验温度范围为800 K-1500 K，压力范围为40 bar-1000 bar。使用气相色谱法测量反应产物。通过优化NUIG C5 v49燃烧机制的选定速率参数，重新评估这些实验的结果，该燃烧机制更新了先前优化的H2/CO燃烧机制。通过灵敏度分析和初步不确定度估计，选择了14个反应的速率参数进行优化。不仅使用Tranter等人的实验数据，而且还包括与这些反应有关的直接测量和理论测定的结果。与优化的速率参数所获得的机制描述的实验Tranter等。比原来的机制。得到了14个反应的新速率系数表达式，这些反应具有温度依赖的不确定性，推荐用于上述温度和压力范围。
Tranter et al. conducted a series of experiments of ethane oxidation and pyrolysis covering a wide range of temperature (800 K–1500 K) and pressure (40 bar–1000 bar) in a high pressure shock tube. The reaction products were measured using gas chromatography. The results of these experiments were re-evaluated by optimizing selected rate parameters of the NUIG C5 v49 combustion mechanism updated with a previously optimized H2/CO combustion mechanism. The rate parameters of 14 reactions were selected based on sensitivity analysis and preliminary uncertainty estimations for optimization. Arrhenius parameters (A, n, E) of the selected reaction steps were optimized using not only the experimental data of Tranter et al., but also the results of direct measurements and theoretical determinations related to these reactions. The obtained mechanism with the optimized rate parameters described the experiments of Tranter et al. much better than the original mechanism. New rate coefficient expressions were obtained for the 14 reactions with temperature dependent uncertainties, recommended for the temperature and pressure ranges above.