Detailed n-heptane mechanism developed in collaboration with the university Bielefeld and Göttingen.
In this work an existing comprehensive kinetic hydrocarbon oxidation model has been augmented and revised for a detailed analysis of n-heptane flame chemistry. The analysis was enabled by experiments in which the detailed species composition in a fuel-rich flat premixed (phi = 1.69) n-heptane flame at 40 mbar has been studied by flame-sampling molecular-beam mass spectrometry using electron impact ionization. Mole fraction profiles of more than 80 different species have been measured and compared against the new detailed kinetic model consisting of 349 species and 3686 elementary reactions. For all major products and most of the minor intermediates, a good agreement of the modeling results with the experimentally-observed mole fraction profiles has been found. The presence of low- and intermediate-temperature chemistry close to the burner surface was consistently observed in the experiment and the simulation. With the same kinetic model, n-heptane auto-ignition timing, flame speeds and species composition in a jet-stirred reactor have been successfully simulated for a broad range of temperatures (500-2000 K) and pressures (1-40 bar). The comprehensive nature and wide applicability of the new model were further demonstrated by the examination of various target experiments for other C1 to C7 fuels.

Seidel, L, Moshammer, K, Wang, X., Zeuch, T., Kohse-Höinghaus, K. , Mauss, F., "Comprehensive kinetic modeling and experimental study of a fuel-rich, premixed n-heptane flame", Combust. Flame, Vol 162, pp. 2045-2058, 2015.

A reaction scheme for 1-Hexene. The mechanism was developed in collaboration with the university Göttingen and Sandia National Laboratories.
An existing detailed and broadly validated kinetic scheme is augmented to capture the flame chemistry of 1-hexene under stoichiometric and fuel rich conditions including benzene formation pathways. In addition, the speciation in a premixed stoichiometric 1-hexene flame (flat-flame McKenna-type burner) has been studied under a reduced pressure of 20-30 mbar applying flame-sampling molecular-beam time-of-flight mass spectrometry and photoionization by tunable vacuum-ultraviolet synchrotron radiation. Mole fraction profiles of 40 different species have been measured and validated against the new detailed chemical reaction model consisting of 275 species and 3047 reversible elementary reactions. A good agreement of modelling results with the experimentally observed mole fraction profiles has been found under both stoichiometric and fuel rich conditions providing a sound basis for analyzing benzene formation pathways during 1-hexene combustion. The analysis clearly shows that benzene formation via the fulvene intermediate is a very important pathway for 1-hexene.

Nawdiyal, A., Hansen, N., Zeuch, T., Seidel, L., Mauß, F., "Experimental and modelling study of speciation and benzene formation pathways in premixed 1-hexene flames", Proc. Comb. Inst., Vol 35, pp. 325-332, 2015.

A reaction mechanism for C4 isomers (butane and butene). The mechanism was developed in collaboration with the university Bielefeld and Göttingen.
Premixed low-pressure (40 mbar) flat argon-diluted (25%) flames of the three butene isomers (1-butene, trans-2-butene and i-butene) were studied under fuel-rich (phi = 1.7) conditions using a newly developed analytical combination of high-resolution in situ molecular-beam mass spectrometry (MBMS) and in situ gas chromatography (GC). The time-of-flight MBMS with its high mass resolution enables the detection of both stable and reactive species, while the gas chromatograph permits the separation of isomers from the same sampling volume. The isomer-specific species information and the quantitative mole fraction profiles of more than 30 stable and radical species measured for each fuel were used to extend and validate the C4 subset of a comprehensive flame simulation model. The experimental data shows different destruction pathways for the butene isomers, as expected, and the model is well capable to predict the different combustion behavior of the isomeric flames. The detailed analysis of the reaction pathways in the flame and the respective model predictions are discussed.

Schenk, M., León, L., Moshammer, K., Oßwald, P., Kohse-Höinghaus, K., Zeuch, T., Seidel, L., and Mauss, F., "Detailed mass spectrometric and modeling study of isomeric butene flames", Combust. Flame, Vol. 160, pp. 487-503, 2013.

Detailed investigation of butane isomers in burner stabilised flames. This work was done in collaboration with the university Göttingen and Bielefeld. It is recommend to use the mechanism for butene isomers since it is a consistent further development of the mechanism from this study.
The combustion chemistry of the two butane isomers represents a subset in a comprehensive description of C1–C4 hydrocarbon and oxygenated fuels. A critical examination of combustion models and their capability to predict emissions from this class of fuels must rely on high-quality experimental data that address the respective chemical decomposition and oxidation pathways, including quantitative intermediate species mole fractions. Premixed flat low-pressure (40 mbar) flames of the two butane isomers were thus studied under identical, fuel-rich (phi=1.71) conditions. Two independent molecular-beam mass spectrometer (MBMS) set-ups were used to provide quantitative species profiles. Both data sets, one from electron ionization (EI)-MBMS with high mass resolution and one from photoionization (PI)-MBMS with high energy resolution, are in overall good agreement. Simulations with a flame model were used to analyze the respective reaction pathways, and differences in the combustion behavior of the two isomers are discussed.

Osswald, P., Kohse-Hoinghaus, K., Struckmeier, U., Zeuch, T., Seidel, L., Leon, L., Mauss, F., "Combustion chemistry of the butane isomers in premixed low-pressure flames.", Zeitschrift Fuer Physikalische Chemie, 225(9-10), 1029–1054 (2011).

The reaction scheme is compiled of the skeletal n-heptane oxidation scheme from Zeuch et al. with an additional PAH growth model from Mauss. Further a sub mechanism for thermal NOx was included. The mechanism consists of 121 species.

Zeuch, T., Moréac, G., Ahmed, S. S., Mauss, F. , "A comprehensive skeletal mechanism for the oxidation of n-heptane generated by chemistry-guided reduction", Combustion and Flame, 155(4), 651-674, 2008. Mauss, F. "Entwicklung eines kinetischen Modells der Rußbildung mit schneller Polymerisation", PhD Thesis, RWTH Aachen, 1997

On the basis of existing detailed kinetic schemes a general and consistent mechanism of the oxidation of hydrocarbons and the formation of higher hydrocarbons was compiled for computational studies covering the characteristic properties of a wide range of combustion processes. Computed ignition delay times of hydrocarbon–oxygen mixtures (CH4-, C2H6-, C3H8-, n-C4H10-, CH4 + C2H6-, C2H4, C3H6-O2) match the experimental values. The calculated absolute flame velocities of laminar premixed flames (CH4-, C2H6-, C3H8-, n-C4H10-, C2H4-, C3H6-, and C2H2-air) and the dependence on mixture strength agree with the latest experimental investigations reported in the literature. With the same model concentration profiles for major and intermediate species in fuel-rich, non-sooting, premixed C2H2-, C3H6- air flames and a mixed C2H2/C3H6 (1:1)-air flame at 50 mbar are predicted in good agreement with experimental data. An analysis of reaction pathways shows for all three flames that benzene formation can be described by propargyl combination.

Hoyermann, K., Mauss, F., Zeuch, T. "A detailed chemical reaction mechanism for the oxidation of hydrocarbons and its application to the analysis of benzene formation in fuel-rich premixed laminar acetylene and propene flames." Phys. Chem. Chem. Phys., 6(14), 3824–3835, 2004.