Mechanisms and Downloads

P.J. Singal, J. Lee, L. Lei, R.L. Speth, M.P. Burke, “Implementation of New Mixture Rules Has a Substantial Impact on Combustion Behavior of H₂ and NH₃,” Proceedings of the Combustion Institute 40 (2024) 105779, https://doi.org/10.1016/j.proci.2024.105779.

Implementation of Linear-Mixture-Rule-in-Reduced-pressure (LMR-R):

Implementation details

YAML format usage

C/H/N/O model featuring six reactions in the new LMR-R format:

CANTERA: LMRR.yaml

R.E. Cornell, M.P. Burke, “Low-Temperature Oxidation Pathways are Critical to Thermal Incineration of PFAS-Laden Materials,” Journal of Hazardous Materials Letters 5 (2024) 100100, https://doi.org/10.1016/j.hazl.2023.100100.

PFAS incineration model with representative low-temperature oxidation and NO_x reactions:

CANTERA: low_temp_PFAS.yaml

Q. Meng, L. Lei, J. Lee, M.P. Burke, “On the Role of HNNO in NOx Formation,” Proceedings of the Combustion Institute 39 (2023) 551–560: 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 HO_x 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 HO_x 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:

CHEMKIN: chem.inp tran.dat

CANTERA: chem.cti

Documentation: Preprint