TY - JOUR

T1 - Improving the Predictive Accuracy for Ketene in Diacetyl Laminar Premixed Flames: Experiment and Model Analysis

AU - Lin, Keli

AU - Dmitriev, Artëm

AU - Sun, Wenyu

AU - Шмаков, Андрей Геннадьевич

N1 - This work is supported by the Ministry of Science and Higher Education of the Russian Federation (Project No. 075-15-2020-806) and the National Natural Science Foundation of China (No. 52076116).

PY - 2022/12/22

Y1 - 2022/12/22

N2 - 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.

AB - 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.

U2 - 10.1021/acs.jpca.2c06628

DO - 10.1021/acs.jpca.2c06628

M3 - Article

C2 - 36480250

VL - 126

SP - 9475

EP - 9484

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 50

ER -