Towards predictive combustion kinetic models: Progress in model analysis and informative experiments

B Yang - Proceedings of the Combustion Institute, 2021 - Elsevier
One of the key tasks of combustion chemistry research is to develop accurate and robust
combustion kinetic models for practical fuels. An accurate and robust kinetic model yields …

Combustion in the future: The importance of chemistry

K Kohse-Höinghaus - Proceedings of the Combustion Institute, 2021 - Elsevier
Combustion involves chemical reactions that are often highly exothermic. Combustion
systems utilize the energy of chemical compounds released during this reactive process for …

Improved semi-experimental equilibrium structure and high-level theoretical structures of ketene

HH Smith, BJ Esselman, SA Wood… - The Journal of …, 2023 - pubs.aip.org
The millimeter-wave rotational spectrum of ketene (H 2 C= C= O) has been collected and
analyzed from 130 to 750 GHz, providing highly precise spectroscopic constants from a …

Observation of low‐temperature chemistry products in laminar premixed low‐pressure flames by molecular‐beam mass spectrometry

T Bierkandt, P Oßwald, N Gaiser… - … Journal of Chemical …, 2021 - Wiley Online Library
The formation of typical low‐temperature oxidation products is observed in laminar premixed
low‐pressure flames investigated by photoionization molecular‐beam mass spectrometry at …

Theoretical reaction kinetics predictions for acetone and ketene with NH2 radicals: Implications on acetone/ammonia kinetic modeling

Y Zhang, L Fu, S Wang, H Ning - Energy, 2024 - Elsevier
The cross-reaction kinetics of acetone/ketene (CH 3 COCH 3/CH 2 CO)+ amino (NH 2)
radicals are first theoretically reported for a wide range of conditions (T= 300–2500 K and P …

Revisiting diacetyl and acetic acid flames: The role of the ketene+ OH reaction

AS Savchenkova, AS Semenikhin, IV Chechet… - Combustion and …, 2020 - Elsevier
The mechanism of the reaction of ketene with hydroxyl radical has been studied by ab initio
CCSD (T)-F12/cc-pVQZ-F12//B3LYP/6-311G (d, p) calculations of the potential energy …

Structure of premixed flames of propylene oxide: Molecular beam mass spectrometric study and numerical simulation

DA Knyazkov, AM Dmitriev, OP Korobeinichev… - Proceedings of the …, 2021 - Elsevier
The knowledge of the combustion chemistry of oxygenated fuels is essential for the
development of detailed kinetic mechanisms suitable for the combustion processes …

Oxidation of butane-2, 3-dione at high pressure: Implications for ketene chemistry

X Zhang, M Lailliau, Y Li, Y Zhu, Z Feng, W Li… - Combustion and …, 2024 - Elsevier
Ketene (CH 2 CO) mechanism is a building block for developing combustion kinetic models
of practical fuels. To revisit the combustion chemistry related to ketene, oxidation …

Ab initio kinetics predictions for the role of pre-reaction complexes in hydrogen abstraction from 2-butanone by OH radicals

Y Gao, Y Zhao, Q Guan, F Wang - RSC advances, 2020 - pubs.rsc.org
The existence of pre-and post-reaction complexes has been proposed to influence
hydrogen abstraction reaction kinetics, but the significance still remains controversial. A …

Optimization of kinetic mechanism for hydrogen combustion based on machine learning

S Cao, H Zhang, H Liu, Z Lyu, X Li, B Zhang… - Frontiers of Chemical …, 2024 - Springer
The reduced mechanism based on the minimized reaction network method can effectively
solve the rigidity problem in the numerical calculation of turbulent internal combustion …