C3MechLite: An integrated component library of compact kinetic mechanisms for low-carbon, carbon neutral and zero-carbon fuels
Murakami, Yuki Wang, Quan-De Liu, Shuaishuai Zhu, Yuxiang Wang, Pengzhi Maffei, Luna Pratali Langer, Raymond Faravelli, Tiziano Pitsch, Heinz Klippenstein, Stephen J.
Murakami, Yuki
Wang, Quan-De
Liu, Shuaishuai
Zhu, Yuxiang
Wang, Pengzhi
Maffei, Luna Pratali
Langer, Raymond
Faravelli, Tiziano
Pitsch, Heinz
Klippenstein, Stephen J.
Loading...
Files
Publication Date
2025-09-15
Type
journal article
Downloads
Citation
Murakami, Yuki, Wang, Quan-De, Liu, Shuaishuai, Zhu, Yuxiang, Wang, Pengzhi, Maffei, Luna Pratali, Langer, Raymond, Faravelli, Tiziano, Pitsch, Heinz, Klippenstein, Stephen J., Bergthorson, Jeff, Bourque, Gilles, Wagnon, Scott, Senecal, Peter Kelly, Curran, Henry. (2025). C3MechLite: An integrated component library of compact kinetic mechanisms for low-carbon, carbon neutral and zero-carbon fuels. Combustion and Flame, 282, 114410. https://doi.org/10.1016/j.combustflame.2025.114410
Abstract
Based on our latest detailed chemical reaction mechanism, C3MechV4.0, we have developed two reduced reaction mechanisms—C3MechLite and C3MechCore—targeting C0–C3 chemical species including NH₃. C3MechLite (61 species), contains a number of species comparable to GRI-Mech (53 species), that can accurately predict the combustion characteristics of hydrogen, carbon monoxide, ammonia, methane, natural gas, nitrogen oxides, and their mixtures for a wide range of conditions. C3MechCore (118 species) targets a more comprehensive range of C0–C3 fuels, including ammonia, methanol, ethanol, and dimethyl ether. Both mechanisms demonstrate predictive accuracy comparable to C3MechV4.0 for the combustion characteristics of the target fuels. C3MechLite is designed with a component library structure, enabling further reduction in mechanism size depending on the fuel(s) of interest for 2D/3D numerical simulations. Various combinations of component libraries were validated, and the average prediction error remains within 1 % compared to C3MechLite. Furthermore, the mechanism was applied to 3D LES simulations of H2 lifted flames and was confirmed to reproduce flame characteristics with high accuracy. C3MechLite and its component library structure enable high-fidelity and computationally efficient chemical kinetic mechanisms, paving the way for application in more complex combustion simulations.
Publisher
Elsevier and Combustion Institute
Publisher DOI
Rights
CC BY