California Institute of Technology

Explosion Dynamics Laboratory


Chemical Reaction and Thermodynamic Data - Cantera Format

A number of data sets are available to model thermochemistry and reaction mechanisms. These have been optimized, some by our group but mostly by other researchers, to reproduce a set of experiment data for a particular fuel-oxidizer system and range of conditions. A selection of these are given below, see the original references for the discussion of applicability and validation. No endorsement is being made of the value or reliability of these data sets. These are mechanisms that our research group has found useful in our studies. We have made our best effort to make sure that Cantera .cti versions (with noted exceptions) are faithful to the original but users should perform their own validation testing.

Data Format and Sources

The following files have been converted from the original Chemkin-style formats to the Cantera .cti format using the ck2cti.py utility. In some cases, the thermodynamic data have been updated to remove discontinuities and various problems with the formatting or errors in the original files. Otherwise the reaction mechanism and rate constants are identical to that in the online sources used for input. References are given for each data set and within the files. If transport data are not provided as part of the mechanism, then the transport parameters are based on the GRI-Mech 3.0 data set.

EDL Thermodynamics Webpage has links to data sets, sofrware tools and references to primary sources and documentation

High-Temperature Air

The thermodynamic data for these files is valid from 200 to 20,000 K for all species. Useful for hypersonic flow simulations. Reaction and transport data should be used with caution at very high temperatures where there is either a lack of validation or the standard Cantera modeling of transport properties is known to be inaccurate.
  • (CTI) No ions, reaction mechanism and transport data.
    Species: O O2 N N2 NO CN C C2 AR CO CO2

  • (CTI) With ions, no reaction mechanism or transport data.
    Species: N2 O2 NO N O N2+ O2+ NO+ N+ O+ e- CO2 CO2+ CO CO+ CN CN+ Ar Ar+ He He+ C C+
    (DAT) Data file in NASA9 format

References:

The reaction rates are the neutral species rates taken from Table 4 of: C.O. Johnston and A.M.Brandis. Modeling of nonequilibrium CO Fourth-Positive and CN Violet emission in CO2–N2 gases. Journal of Quantitative Spectroscopy and Radiative Transfer 149, 303-317, 2014. http://dx.doi.org/10.1016/j.jqsrt.2014.08.025 The rates are "tuned" to be used with effective temperatures as computed by a two-temperature model with vibration modes not in equilibrium with the translational/rotational modes.

(PDF) Bonnie J. McBride, Michael J. Zehe, and Sanford Gordon. NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species. NASA Glenn Research Center, Cleveland, Ohio NASA/TP-2002-211556. 2002. (DAT) Data file for all species in mixed NASA 9 and NASA 7 formats. See header for details

Hydrogen-Oxygen

All hydrocarbon oxidation mechanisms (such as GRI-Mech) include a hydrogen oxidation mechanism and can be used for modeling. The following mechanism are optimized specifically for hydrogen oxidation.
  • (CTI) M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein "Comprehensive H2/O2 Kinetic Model for High-Pressure Combustion," Int. J. Chem. Kinet. 44(7), 444-474, July 2012. doi:10.1002/kin.20603 13 species, 27 reactions, 300 to 3500 K, includes transport.
  • (CTI) Zekai Hong, David F. Davidson, Ronald K. Hanson. An Improved H2/O2 Mechanism based on Recent Shock Tube/Laser Absorption Measurements Combust. Flame 158(4), 633-644, 2011. doi:10.1016/j.combustflame.2010.10.002 10 species, 31 reactions, 300 to 3500 K, includes transport.
  • (CTI) Antonio L. Sanchez, Forman A. Williams. Recent advances in understanding of flammability characteristics of hydrogen. Progress in Energy and Combustion Science 41 (2014) 1-55. doi:10.1016/j.pecs.2013.10.002 The hydrogen oxidation reactions are the first 23 reactions of the San Diego Mechanism. 11 species, 23 reactions, 300 to 5000 K, includes transport.
For a critical review of some recent hydrogen oxidation mechanisms see: C. Olm, I. Gy. Zsely, R. Palvolgyi, T. Varga, T. Nagy, H.J. Curran, T. Turanyi. Comparison of the performance of several recent hydrogen combustion mechanisms Combustion and Flame (2014) 161(9) 2219-2234. doi:10.1016/j.combustflame.2014.03.006

Hydrogen-Oxygen-Carbon Monoxide (Syngas)

All hydrocarbon oxidation mechanisms include a syngas mechanism, the following have been specifically optimized for syngas combustion.
  • (CTI) A. Keromnes, W.K. Metcalfe, K.A. Heufer, N. Donohoe, A.K. Das, C-J Sung, J. Herzler, C. Naumann, P. Griebel, O. Mathieu, M.C. Krejci, E.L. Petersen, W.J. Pitz, H.J. Curran An experimental and detailed chemical kinetic modeling study of hydrogen and syngas mixture oxidation at elevated pressures Combustion and Flame 160 (2013) 9951011. doi:10.1016/j.combustflame.2013.01.001 15 species, 48 reactions, 300 to 5000 K, includes transport.
  • (CTI) Xiaoyu Li, Xiaoqing You, Fujia Wu, Chung K. Law. Uncertainty analysis of the kinetic model prediction for high-pressure H2/CO combustion, Proceedings of the Combustion Institute, Volume 35, Issue 1, 2015, Pages 617-624. doi:10.1016/j.proci.2014.07.047 14 species, 37 reactions, 200 to 3500 K, includes transport.
  • (CTI) Scott G. Davis, Ameya V. Joshia, Hai Wang, Fokion Egolfopoulos, An optimized kinetic model of H2/CO combustion, Proceedings of the Combustion Institute 30 (2005) 1283-1292. The Cantera version does not utilize the special modifications to the diffusion coefficient computation discussed in Middha, P. and Wang, H. First-principle calculation for the high-temperature diffusion coefficients of small pairs: the H-Ar case. Combustion Theory and Modeling 9, pp. 353-363 (2005). 14 species, 38 reactions, 300 to 3500 K, includes transport.
For a critical review of syngas mechanisms see: Carsten Olm, Istvan Gy. Zsely, Tamas Varga, Henry J. Curran, Tamas Turanyi, Comparison of the performance of several recent syngas combustion mechanisms, Combustion and Flame, Volume 162, Issue 5, 2015, Pages 1793-1812, doi:10.1016/j.combustflame.2014.12.001

Hydrogen-Oxygen-Nitrous Oxide (H2-O2-N2O) and Small Hydrocarbons

  • (CTI) 110 species and 854 reactions, 500 to 2500 K, transport data included. References: Mével, R., Javoy, S., Lafosse, F., Chaumeix, N., Dupre, G. and Paillard, C.E., Hydrogen-nitrous oxide delay time: shock tube experimental study and kinetic modelling, Proceedings of The Combustion Institute, 2009, 32, pp. 359-366. doi:10.1016/j.proci.2008.06.171

    Mével, R. and Shepherd, J. E., Ignition delay-time behind reflected shock waves of small hydrocarbons-nitrous oxide(-oxygen) mixtures, Shock Waves, 2015, volume 25, 217-229. doi:10.1007/s00193-014-0509-4

    (ck2cti thermo input) Thermodynamic data file with new fits for selected species in NASA 7 format.

Hydrogen-Air

(CTI) 14 species and 42 reactions. 200 to 6000 K, including transport data. H2-O2-N2 reaction mechanism (includes NO and OH* formation). (ck2cti thermo input) Thermodynamic data file in NASA 7 format.

A subset of this mechanism is used for the simulations in:

J. Melguizo-Gavilanes, L.R. Boeck, R. Mével, J.E. Shepherd. Hot surface ignition of stoichiometric hydrogen-air mixtures. International Journal of Hydrogen Energy, 42(11):7393-7403, 2017. doi:10.1016/j.ijhydene.2016.05.095.

J. Melguizo-Gavilanes, S. Coronel, R. Mével, and J. E. Shepherd. Dynamics of ignition of stoichiometric hydrogen-air mixtures by moving heated particles. International Journal of Hydrogen Energy, 42(11):7380-7392, 2017. doi:10.1016/j.ijhydene.2016.05.206.

Acrolein and Acetaldehyde

A mechanism that has been optimized to reproduce experiments on small hydrocarbon combustion for two species, acrolein (C3H4O) and acetaldehyde (CH3CHO).
  • (CTI) 131 species and 994 reactions, 500 to 2500 K, no transport data. References: Chatelain, K. and Mével, R. and Menon, S. and Blanquart, G. and Shepherd, J.E., Ignition and chemical kinetics of acrolein-oxygen-argon mixtures behind reflected shock waves, Fuel, 2014, Vol. 135, 498-508

    Mével, R. and Chatelain, K. and Blanquart, G. and Shepherd, J.E., An updated reaction model for the high-temperature pyrolysis and oxidation of acetaldehyde, Fuel, 2018, Vol. 217, 226-239.

    (ck2cti thermo input) Thermodynamic data file includes new fits for selected species in NASA 7 format.

Hydrocarbon Combustion

There are a number of mechanisms which have been optimized to reproduce test results on hydrocarbon fuels.
  • (CTI) This is a version of the GRI-Mech 3.0 with extended range thermodynamics for all species. 53 species, 325 reactions, 300 to 5000 K, includes transport parameters. This mechanism is optimized for natural gas mixtures. Reference Gregory P. Smith, David M. Golden, Michael Frenklach, Nigel W. Moriarty, Boris Eiteneer, Mikhail Goldenberg, C. Thomas Bowman, Ronald K. Hanson, Soonho Song, William C. Gardiner, Jr., Vitali V. Lissianski, and Zhiwei Qin. See the GRI-MECH 3.0 Website for details.

  • (CTI) The San Diego Mechanism - Version 2016-12-14 Chemical-Kinetic Mechanisms for Combustion Applications San Diego Mechanism web page, Mechanical and Aerospace Engineering (Combustion Research), University of California at San Diego. The thermodynamic data for this mechanism was updated to eliminate Cp discontinuities at the mid-temperature for the following species: C2H4OOH OC2H3OOH CH2CH2OH CH3CHOH CH3CH2O C3H6OOH OC3H5OOH C4H10 C4H8 SC4H9O2 C4H8OOH1-3 NC4KET13. 57 species, 268 reactions, 300 to 5000 K, includes transport parameters. (DAT) Data file for all species with new fits for selected species, NASA 7 format.

  • (CTI) JetSurF Version 2.0 - A working model for the combustion of n-alkane up to n-dodecane, cyclohexane, and mono-alkylated cyclohexane up to n-butyl-cyclohexane. See the Stanford webpage for details. 348 species, 2163 reactions, 300 to 2000 K. Thermodynamics refit for a number of species to eliminate midpoint temperature issues. (DAT) Data file for all species with new fits for selected species, NASA 7 format.

  • (CTI) Blanquart et al Mechanism - Version V2.3 downloaded 6-26-2018 from CaltechMech webpage Optimized for a variety of C1 to C4 hydrocarbon-air mixtures and combustion conditions. 194 species, 1156 reactions, 300 to 3000 K, includes transport parameters. (DAT) Data file for all species with new fits for selected species, NASA 7 format.

  • (CTI) AramcoMech2.0 downloaded 8-2-2018 from NUIG Combustion Chemistry Centre Developed to characterise the kinetic and thermochemical properties of a large number of C1 to C4 based hydrocarbon and oxygenated fuels over a wide range of experimental conditions. 493 species and 2716 reactions, 300 to 2000 K, includes transport parameters. Selected species refit to remove discontinuities.

  • (CTI) Foundational Fuel Chemistry Model downloaded 8-18-2018 from FFCM-1 web page Model developed by Hai Wang (Stanford) and Greg Smith (SRI) "for the combustion of small hydrocarbon fuels using up-to-date kinetic knowledge and with well-defined predictive uncertainties". C1-C4 hydrocarbons, 38 species and 291 reactions, 200 to 5000 K, includes transport parameters.

  • Hexane-air Combustion
    • (CTI) Hexane (C6H14)-air full mechanism optimized for thermal ignition experiments. 449 species, 2860 reactions, 300 to 3000 K, no transport. Reference: Mével, R. and Chatelain, K. and Boettcher, P. A. and Shepherd, J. E., Low temperature oxidation of n-hexane in a flow reactor. Fuel, 125, 282-293, 2014. (ck2cti thermo input) Thermodynamic data file includes new fits for selected species in NASA 7 format.

    • (CTI) Hexane (C6H14)-air mechanism partially reduced and optimized for thermal ignition experiments. 110 species, 854 reactions, 300 to 3000 K, no transport. Reference: Reduction methodology for detailed kinetic mechanisms: application to n-hexane-air hot surface ignition. Coronel S., Melguizo-Gavilanes J., Davidenko D., Mével R. and Shepherd J.E. Proceedings of the Eleventh Asia-Pacific Conference on Combustion, 2017

    • (CTI) Hexane (C6H14)-air mechanism reduced and optimized for thermal ignition experiments. 63 species, 230 reactions, 300 to 3000 K, includes transport. Reference: Reduction methodology for detailed kinetic mechanisms: application to n-hexane-air hot surface ignition. Coronel S., Melguizo-Gavilanes J., Davidenko D., Mével R. and Shepherd J.E. Proceedings of the Eleventh Asia-Pacific Conference on Combustion, 2017 This is the mechanism labeled 'Mevel LT' in S. Coronel, J. Melguizo-Gavilanes, R. Mével, and J. E Shepherd. Experimental and numerical study on moving hot particle ignition. Combustion and Flame, 192:495-506, 2018.
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