Q. Meng, L. Lei, J. Lee, M.P. Burke, “On the Role of HNNO in NOx Formation,” Proceedings of the Combustion Institute (2023) in press: https://doi.org/10.1016/j.proci.2022.08.044.
H/N/O model with HNNO sub-model:
CHEMKIN: chem.inp therm.dat tran.dat
CANTERA: chem.cti
C.E. LaGrotta, Q. Meng, L. Lei, M.C. Barbet, Z. Hong, M.P. Burke, “Resolving Discrepancies Between State-of-the-Art Theory and Experiment for HO2 + HO2 via Multiscale Informatics,” Journal of Physical Chemistry A 127 (2023) 799–816, https://doi.org/10.1021/acs.jpca.2c07297.
Rate constants for selected HOx reactions from the H2O2 decomposition system:
CHEMKIN Chebyshev: chem.cti
CANTERA Arrhenius: chem.cti
CHEMKIN Arrhenius: chem.inp
M.P. Burke, S.J. Klippenstein, "Ephemeral Collision Complexes Mediate Chemically Termolecular Transformations that Affect System Chemistry," Nature Chemistry 9 (2017) 1078-1082, https://www.nature.com/articles/nchem.2842.
Rate constants for chemically termolecular reactions of H + O2 + R (for R = H, O, and OH): chem.inp
M.P. Burke, S.J. Klippenstein, L.B. Harding, "A Quantitative Explanation for the Apparent Anomalous Temperature Dependence of OH + HO2 = H2O + O2 through Multi-Scale Modeling," Proceedings of the Combustion Institute 34 (2013) 547-555, http://dx.doi.org/10.1016/j.proci.2012.05.041.
Rate constants for selected HOx reactions from the H2O2 decomposition system: chem.inp
M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein, "Comprehensive H2/O2 Kinetic Model for High-Pressure Combustion," International Journal of Chemical Kinetics 44 (2012) 444-474, http://dx.doi.org/10.1002/kin.20603.
H2/O2 Kinetic Model:
CANTERA: chem.cti
Documentation: Preprint