Chemistry database

Analytically Reduced Chemistry (ARC) for hydrogen combustion at atmospheric pressure, including NOx chemistry

The chemical kinetics results from a complex reduction process from the detailed CRECK mechanism [1] with an appropriate NOx sub-mechanism from Ref. [2]. The final ARC mechanism comprises 12 transported species (N2, H2, H, O2, O, H2O, OH, HO2, NO, NO2, N, NH), 4 species in Quasi-Steady State (QSS) (N2O, HONO, NNH, NH2), and 38 reactions. More details are given in the supplementary material of Ref. [3].

To use this mechanism: Cantera cti, Fortran kinetics

[1] Ghobad Bagheri et al. “Comprehensive kinetic study of combustion technologies for low environmental impact: MILD and OXY-fuel combustion of methane”, Combustion and Flame. 10.1016/j.combustflame.2019.10.014

[2] Yu Song et al. “The sensitizing effects of NO2 and NO on methane low temperature oxidation in a jet stirred reactor”, Proceedings of the Combustion Institute. 10.1016/j.proci.2018.06.115

[3] Quentin Malé et al. “The LEAF concept operated with hydrogen: Flame topology and NOx formation”, Proceedings of the Combustion Institute, 2024. 10.1016/j.proci.2024.105278

Analytically Reduced Chemistry (ARC) for methane/hydrogen combustion in a mixture of fresh and burnt gases at atmospheric pressure

The chemical kinetics results from a complex reduction process from the detailed CRECK mechanism [1]. The final ARC mechanism comprises 16 transported species (N2, H2, H, O2, O, H2O, OH, HO2, CO, CO2, CH4, CH3, CH2O, C2H6, C2H4, C2H2), 7 species in Quasi-Steady State (QSS) (H2O2, CH3O, HCO, C2H5, C2H3, HCCO, CH2), and 154 reactions. More details are given in the supplementary material of Ref. [2].

To use this mechanism: Cantera cti, Fortran kinetics

[2] Quentin Malé et al. “Numerical study of plasma assisted combustion in a sequential combustor”, Proceedings of the Combustion Institute. 10.1016/j.proci.2022.06.016

Analytically Reduced Chemistry (ARC) for methane/hydrogen combustion in a mixture of fresh and burnt gases at atmospheric pressure, including NOx chemistry

The chemical kinetics results from a complex reduction process from the detailed CRECK mechanism [1] with an appropriate NOx sub-mechanism from Ref. [2]. The final ARC mechanism comprises 21 transported species (N2, H2, H, O2, O, H2O, OH, HO2, CO, CO2, CH4, CH3, CH3OH, CH2O, C2H4, NO, N2O, NO2, N, HCN, CH3NO2), 18 species in Quasi-Steady State (QSS) (H2O2, C, CH, CH3O2, CH3O, HCO, C2H6, C2H5, C2H3, HNO, NH, NNH, CN, NCN, NCO, H2CN, CH2, CH2(S)), and 198 reactions. More details are given in the supplementary material of Ref. [3].

To use this mechanism: Cantera cti, Fortran kinetics

[2] Yu Song et al. “The sensitizing effects of NO2 and NO on methane low temperature oxidation in a jet stirred reactor”, Proceedings of the Combustion Institute. 10.1016/j.proci.2018.06.115

[3] Quentin Malé et al. “Numerical study of nitrogen oxides chemistry during plasma assisted combustion in a sequential combustor”, Combustion and Flame, 2024. 10.1016/j.combustflame.2023.113206