CRECK-S: a detailed kinetic mechanism for the combustion of CO-rich streams carrying HCN, NH3, NOx and SOx (Cantera YAML + CHEMKIN)

CRECK-S — a detailed kinetic mechanism for the combustion of CO-rich streams carrying HCN, NH3, NOx and SOx CRECK-S is a detailed chemical kinetic mechanism (209 species, 2816 reactions) for combustors fed with CO-rich, nitrogen- and sulfur-laden streams — the CO boilers that burn FCC regenerator flue gas co-fired with natural gas, ammonia co-firing, biomass-derived and refinery off-gases: C1-C4 hydrocarbon oxidation, HCN and NH3 chemistry, selective non-catalytic reduction (SNCR) by NH3 and by cyanuric acid, NO reburning, and sulfur (SO2/H2S) chemistry. Construction Base: CRECK C1-C3 high-temperature + NOx mechanism (Politecnico di Milano; Ranzi et al. 2012/2014, Bagheri et al. 2020, Song et al. 2019). The HCN sub-mechanism (169 elementary + 7 pressure-dependent reactions) is updated to the kinetics of Glarborg et al. (2018): rate coefficients of common reactions adopted, Glarborg-only reactions added, remaining CRECK reactions and the original H2-O2 kernel retained. The sulfur sub-mechanism of Ravikumar et al. (2016) is incorporated, providing complete transport data for all sulfur species. Files CRECK-S_mechanism.yaml — Cantera >= 2.6 YAML format, with thermodynamic and transport data for all 209 species (unchanged from version 1). CRECK-S_mechanism.ck — kinetics in CHEMKIN format (new in version 2). CRECK-S_thermo.dat — NASA-7 thermodynamic data (new in version 2). CRECK-S_transport.dat — transport data (new in version 2). The CHEMKIN files were generated from the YAML with Cantera 3.2.0 yaml2ck and verified by round-trip: ck2yaml on these files reproduces 209 species / 2816 reactions, and a constant-pressure reactor simulation (CO-rich mixture with HCN/NH3/NO/SO2 traces, 1100 K, 1 atm, 51 output points over 0-0.5 s) agrees with the original YAML to a maximum relative difference of 8.4e-11 across T, NO, CO, SO2 and HCN. Usage import cantera as ctgas = ct.Solution('CRECK-S_mechanism.yaml')print(gas.n_species, gas.n_reactions) # 209 2816 Validation The mechanism is validated against jet-stirred-reactor, plug-flow-reactor and one-dimensional laminar-flame data covering HCN and NH3 oxidation, SNCR, reburning and SO2-doped CO/H2 oxidation at atmospheric pressure, phi = 0.5-2.0 and 800-1500 K. Full quantitative error tables (normalised mean absolute error per mechanism, experiment and species) are reported in the companion paper: A. J. Elias, R. Serfaty, J. M. Vedovotto, "CRECK-S: a detailed kinetic mechanism for the combustion of CO-rich streams carrying HCN, NH3, NOx and SOx", Combustion Science and Technology (in revision, 2026). Please cite the paper and this deposit when using CRECK-S. License CC-BY 4.0.