Kinetic Reaction Mechanisms

  • Mueller et al. (Link to file Mueller.txt)
    The Mueller et al. mechanism is used to model laminar H2-Air flames. We have used Mueller et al. to compute the laminar flame speed from low to high pressures. The results have been confirmed by comparison with experimental data. In addition, we have used the Mueller et al. mechanism  to simulate partially premixed flames for a large pressure range. The Mueller et al. mechanism is capable of reproducing the three reaction limits of H2-Air combustion.
    References:
    M.A. Mueller, T.J. Kim, R.A. Yetter, F.L. Dryer, Int. J.
    Chem. Kinetics 31 (2) (1998) 113–125

    A. M. Briones, I. K. Puri, and S. K. Aggarwal, "Effect of Pressure on Counterflow H2-Air Partially Premixed Flames," Combustion and Flame, Vol. 140, pp. 46-59, 2005.
    (Download PDF)

  •  Li et al. (Link to Li.txt)
    The Li et al. mechanism is a revised version of the Mueller et al. mechanism. For more information Reference:
    Li, J., Zhao, Z., Kazakov, A., and Dryer, F.L. "An Updated Comprehensive Kinetic Model for H2 Combustion", Fall Technical Meeting of the Eastern States Section of the Combustion Institute, Penn State University, University Park

  • Dryer's heptane mechanism (Link to Dryer_mod.txt)
    The Held and Dryer mechanism is used to study the oxidation and emission characteristics of n-heptane flames. The original oxidation mechanism is coupled with the Li and Williams' mechanism for NOx, and the complete mechanism consists of 54 species and 327 elementary reactions. The results were compared with experimental measurements as well as predictions using a more detailed Ranzi mechanism, which has 150 species and 3500 reactions. This mechanism saves a lot of computational time but still gives good comparable results, as far as most major species (e.g., CO, CO2, H2O, CH4 etc.), soot precursors like acetylene (C2H2) and NOx are concerned. The mechanism also gives fairly accurate values of NO formed by the two separate mechanisms - prompt and thermal. It also gives fairly good estimate of minor species like CH and CH2 which play important roles in the determination of NOx formation routes
    References:
    Naha, S., and Aggarwal, S.K.: Fuel Effects on NOx
    Emissions in Partially Premixed Flames, Combustion and
    Flame, Volume 139, Issues 1-2, October 2004, Pages
    90-105 (Download PDF)

    Naha, S., Briones, A. M., and Aggarwal, S.K.: Effect
    of Fuel Blends on Pollutants Emissions in Flames,
    Combustion Science and Technology, Volume 177, Number
    1, January 2005, Pages 183- 220

  • GRI-Mech 1.2 (GRI-Mech Home, GRI-Mech 1.2)
    The GRI-Mech chemical kinetic mechanism is maintained at UC Berkly. There are three major revisions of GRI-Mech. The 3.0 release of GRI-Mech includes  325 reactions and 53 species and is the most recent revision of the mechanism. The 2.11 release containes 277 reactions and  49 species including NOx which was not present int the 1.2 release. The 1.2 release  contains  175 reactions and  32 species.  This release is commonly used because of its relatively small size and ability to accurately predict methane-air combustion when NOx prediction is not necessary.

  • NIST Halon1301 (CF3Br) Kinetic Mechanism
    (NIST CF3Br Mehcanism, NIST CKMECH)

    This mechanism predicts the chemical interaction of the Halon1301 fire suppressant with hydrocarbon fuels.