A comprehensive and hierarchical optimization of a joint hydrogen and syngas combustion mechanism has been carried out. The Kéromnès et al. (Combust Flame, 2013, 160, 995–1011) mechanism for syngas combustion was updated with our recently optimized hydrogen combustion mechanism (Varga et al., Proc Combust Inst, 2015, 35, 589–596) and optimized using a comprehensive set of direct and indirect experimental data relevant to hydrogen and syngas combustion. The collection of experimental data consisted of ignition measurements in shock tubes and rapid compression machines, burning velocity measurements, and species profiles measured using shock tubes, flow reactors, and jet‐stirred reactors. The experimental conditions covered wide ranges of temperatures (800–2500 K), pressures (0.5–50 bar), equivalence ratios (ϕ = 0.3–5.0), and C/H ratios (0–3). In total, 48 Arrhenius parameters and 5 third‐body collision efficiency parameters of 18 elementary reactions were optimized using these experimental data. A large number of directly measured rate coefficient values belonging to 15 of the reaction steps were also utilized. The optimization has resulted in a H2/CO combustion mechanism, which is applicable to a wide range of conditions. Moreover, new recommended rate parameters with their covariance matrix and temperature‐dependent uncertainty ranges of the optimized rate coefficients are provided. The optimized mechanism was compared to 19 recent hydrogen and syngas combustion mechanisms and is shown to provide the best reproduction of the experimental data.

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A detailed reaction mechanism for methanol combustion that is capable of describing ignition, flame propagation and species concentration profiles with high accuracy has been developed. Starting from a modified version of the methanol combustion mechanism of Li et al. (Int. J. Chem. Kinet. 2007) and adopting the H2/CO base chemistry from the joint optimized hydrogen and syngas combustion mechanism of Varga et al. (Int. J. Chem. Kinet., 2016), an optimization of 57 Arrhenius parameters of 17 important elementary reactions was performed, using several thousand indirect measurement data points, as well as direct and theoretical determinations of reaction rate coefficients as optimization targets. The final optimized mechanism was compared to 18 reaction mechanisms published in recent years, with respect to their accuracy in reproducing the available indirect experimental data for methanol and formaldehyde combustion. The utilized indirect measurement data, in total 24,900 data points in 265 datasets, include measurements of ignition delay times, laminar burning velocities and species profiles captured using a variety of experimental techniques. In addition to new best fit values for all rate parameters, the covariance matrix of the optimized parameters, which provides a quantitative description of the temperature-dependent ranges of uncertainty for the optimized rate coefficients, was calculated. These posterior uncertainty limits are much narrower than the prior limits in the temperature range for which experimental data are available. The uncertainty of the self-reaction of HȮ2 radicals and important H-atom abstraction reactions from the methanol molecule are discussed in detail.

A detailed multi-purpose reaction mechanism for ethanol combustion was developed for the use in high-fidelity numerical simulations describing ignition, flame propagation and species concentration profiles with high accuracy. Justified by prior analysis, an optimization of 44 Arrhenius parameters of 14 crucial elementary reactions using several thousand direct and indirect measurement data points was performed, starting from the ethanol combustion mechanism of Saxena and Williams (2007). The final optimized mechanism was compared to 13 reaction mechanisms frequently used in ethanol combustion with respect to their accuracy in reproducing the various types of experimental data.