Improving the Predictive Accuracy for Ketene in Diacetyl Laminar Premixed Flames: Experiment and Model Analysis,The Journal of Physical Chemistry A

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Improving the Predictive Accuracy for Ketene in Diacetyl Laminar Premixed Flames: Experiment and Model Analysis
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2022-12-08 , DOI: 10.1021/acs.jpca.2c06628
Keli Lin ₁ , Artëm M Dmitriev ₂ , Wenyu Sun ₁ , Andrey G Shmakov ₂ , Denis A Knyazkov ₂ , Bin Yang ₁

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Ketene is an important species in core mechanisms for the combustion of hydrocarbon and oxygenated fuels, but direct experiments with ketene are challenging to conduct due to its high reactivity. Diacetyl can be used as a precursor of ketene, and abundant ketene is present in premixed flames of diacetyl. However, predictions of ketene in diacetyl flames with previous models have significant uncertainties. The study of Sun et al. [Sun, W.; Wang, J.; Huang, C.; Hansen, N.; Yang, B. Combust. Flame, 2019, 205, 11−21, DOI: 10.1016/j.combustflame.2019.03.037] shows that the flame structure measurements should be performed under certain conditions to improve the predictive accuracy of ketene in diacetyl flames. In this work, the structures of three laminar premixed flames of diacetyl under atmospheric pressure in a range of equivalence ratios are examined with flame-sampling molecular-beam mass spectrometry (MBMS). With the new experimental data and the data available in literature, Bayesian analysis is performed to optimize the kinetic model. The obtained optimized model is compared with the original one, and the results show that the optimized model agrees better with the experimental data than the original one. The uncertainties of the rate coefficients of some key reactions are constrained with these experimental data, which eventually leads to smaller modeling uncertainties for ketene concentrations under studied conditions.

中文翻译：

提高双乙酰层流预混火焰中乙烯酮的预测精度：实验和模型分析

乙烯酮是碳氢化合物和含氧燃料燃烧核心机制中的重要物质，但由于其高反应性，使用乙烯酮进行直接实验具有挑战性。双乙酰可作为乙烯酮的前体，双乙酰的预混火焰中含有丰富的乙烯酮。然而，用以前的模型预测双乙酰火焰中的乙烯酮具有很大的不确定性。孙等人的研究。[孙，W。王，J。黄，C。汉森，N。杨，B。 燃烧。火焰, 2019 , 205, 11−21, DOI: 10.1016/j.combustflame.2019.03.037] 表明应在特定条件下进行火焰结构测量，以提高乙烯酮在双乙酰火焰中的预测准确性。在这项工作中，使用火焰采样分子束质谱法 (MBMS) 研究了大气压下不同当量比范围内双乙酰的三种层流预混火焰的结构。利用新的实验数据和文献中可用的数据，进行贝叶斯分析以优化动力学模型。将得到的优化模型与原始模型进行比较，结果表明优化模型与实验数据的吻合程度优于原始模型。一些关键反应的速率系数的不确定性受这些实验数据的约束，

更新日期：2022-12-08

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