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Jet-Stirred Reactor Study of Low-Temperature Neopentane Oxidation: A Combined Theoretical, Chromatographic, Mass Spectrometric, and PEPICO Analysis
Energy & Fuels ( IF 5.2 ) Pub Date : 2021-11-18 , DOI: 10.1021/acs.energyfuels.1c02080 Jérémy Bourgalais 1 , Olivier Herbinet 1 , Hans-Heinrich Carstensen 2, 3 , Janney Debleza 1 , Gustavo A. Garcia 4 , Philippe Arnoux 1 , Luc Sy Tran 5 , Guillaume Vanhove 5 , Binzhi Liu 6 , Zhandong Wang 6 , Majdi Hochlaf 7 , Laurent Nahon 4 , Frédérique Battin-Leclerc 1
Energy & Fuels ( IF 5.2 ) Pub Date : 2021-11-18 , DOI: 10.1021/acs.energyfuels.1c02080 Jérémy Bourgalais 1 , Olivier Herbinet 1 , Hans-Heinrich Carstensen 2, 3 , Janney Debleza 1 , Gustavo A. Garcia 4 , Philippe Arnoux 1 , Luc Sy Tran 5 , Guillaume Vanhove 5 , Binzhi Liu 6 , Zhandong Wang 6 , Majdi Hochlaf 7 , Laurent Nahon 4 , Frédérique Battin-Leclerc 1
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The oxidation of neopentane was studied in jet-stirred reactors at atmospheric pressure over a temperature range 500–850 K and ϕ = 0.5. The products were analyzed with chromatographic, mass spectrometric, and photoelectron spectroscopic setups complemented with theoretical calculations. This combination provides a comparison of photo-ionization mass spectrometry and gas chromatography for the quantification of mole fractions and highlights the relevant differences between them, while mass-tagged photoelectron spectroscopy sheds light onto the isomeric distribution. The new data and corresponding analyses are expected to provide valuable guidance for an extension of the kinetic model and the choice of experimental methods. The main first and second O2-addition products were observed in agreement with the literature (e.g., 3,3-dimethyloxetane, acetone, isobutene, and γ-ketohydroperoxide). The simulated mole fractions of the products using a literature kinetic model were compared to the experimental results. Even though the kinetic model has been validated previously, significant discrepancies between the measured and simulated mole fractions of 2-methylpropanal and methacrolein, two fuel-specific low-temperature oxidation products, were found. Furthermore, some experimentally observed species related to γ-ketohydroperoxide decomposition were not predicted indicating that the model is incomplete. The detection of 2-methylpropanal and formic acid highlighted the importance of the Korcek-type pathway.
中文翻译：
低温新戊烷氧化的喷射搅拌反应器研究：结合理论、色谱、质谱和 PEPICO 分析
新戊烷的氧化在喷射搅拌反应器中在大气压下在 500-850 K 的温度范围内和 φ = 0.5 的条件下进行研究。使用色谱、质谱和光电子光谱设置并辅以理论计算对产物进行分析。这种组合提供了光电离质谱法和气相色谱法对摩尔分数定量的比较，并突出了它们之间的相关差异，而质量标记的光电子能谱则揭示了异构体分布。新数据和相应的分析有望为动力学模型的扩展和实验方法的选择提供有价值的指导。主要的第一和第二O 2观察到的加成产物与文献一致（例如，3,3-二甲基氧杂环丁烷、丙酮、异丁烯和γ-酮氢过氧化物）。将使用文献动力学模型模拟的产物摩尔分数与实验结果进行比较。尽管之前已经验证了动力学模型，但发现 2-甲基丙醛和甲基丙烯醛这两种燃料特定的低温氧化产物的测量和模拟摩尔分数之间存在显着差异。此外，一些实验观察到的与 γ-酮氢过氧化物分解相关的物种未被预测，表明该模型是不完整的。2-甲基丙醛和甲酸的检测突出了 Korcek 型途径的重要性。
更新日期：2021-12-02
中文翻译：
低温新戊烷氧化的喷射搅拌反应器研究：结合理论、色谱、质谱和 PEPICO 分析
新戊烷的氧化在喷射搅拌反应器中在大气压下在 500-850 K 的温度范围内和 φ = 0.5 的条件下进行研究。使用色谱、质谱和光电子光谱设置并辅以理论计算对产物进行分析。这种组合提供了光电离质谱法和气相色谱法对摩尔分数定量的比较，并突出了它们之间的相关差异，而质量标记的光电子能谱则揭示了异构体分布。新数据和相应的分析有望为动力学模型的扩展和实验方法的选择提供有价值的指导。主要的第一和第二O 2观察到的加成产物与文献一致（例如，3,3-二甲基氧杂环丁烷、丙酮、异丁烯和γ-酮氢过氧化物）。将使用文献动力学模型模拟的产物摩尔分数与实验结果进行比较。尽管之前已经验证了动力学模型，但发现 2-甲基丙醛和甲基丙烯醛这两种燃料特定的低温氧化产物的测量和模拟摩尔分数之间存在显着差异。此外，一些实验观察到的与 γ-酮氢过氧化物分解相关的物种未被预测，表明该模型是不完整的。2-甲基丙醛和甲酸的检测突出了 Korcek 型途径的重要性。
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