TY - GEN A1 - Oßwald, Patrick A1 - Kohse-Höinghaus, Katharina A1 - Struckmeier, Ulf A1 - Zeuch, Thomas A1 - Seidel, Lars A1 - Leon, Larisa A1 - Mauß, Fabian T1 - Combustion chemistry of the butane isomers in premixed low-pressure flames T2 - Zeitschrift für Physikalische Chemie Y1 - 2011 SN - 0942-9352 VL - 225 IS - 9-10 SP - 1029 EP - 1054 ER - TY - GEN A1 - Seidel, Lars A1 - Moshammer, Kai A1 - Wang, Xiaoxiao A1 - Zeuch, Thomas A1 - Kohse-Höinghaus, Katharina A1 - Mauß, Fabian T1 - Comprehensive kinetic modeling and experimental study of a fuel-rich, premixed n-heptane flame T2 - Combustion and Flame N2 - 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 (ϕ=1.69) n-heptane flame at 40mbar 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 (500-2000K) and pressures (1-40bar). 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. KW - Hydrocarbon Oxidation Mechanism, Low Pressure Flame, Molecular-beam Spectrometry, n-Heptane, Soot Precursors Y1 - 2015 U6 - https://doi.org/10.1016/j.combustflame.2015.01.002 SN - 0010-2180 VL - 162 IS - 5 SP - 2045 EP - 2058 ER - TY - GEN A1 - León, Larisa A1 - Ruwe, Lena A1 - Moshammer, Kai A1 - Seidel, Lars A1 - Shrestha, Krishna Prasad A1 - Wang, Xiaoxiao A1 - Mauß, Fabian A1 - Kohse-Höinghaus, Katharina A1 - Hansen, Nils T1 - Chemical insights into the larger sooting tendency of 2-methyl-2-butene compared to n-pentane T2 - Combustion and Flame N2 - A comprehensive, chemically detailed mechanism for the combustion of 2-methyl-2-butene and n-pentane is presented to provide insights into the different sooting tendencies of these two structurally different C5 hydrocarbons. A hierarchically assembled mechanism has been developed to specifically target speciation data from low-pressure premixed flames of 2-methyl-2-butene [Ruwe et al., Combust. Flame, 175, 34-46, 2017] and newly measured mole fraction data for a fuel-rich (ɸ=1.8) n-pentane flame, in which species profiles up to phenol were quantified. The partially isomer-resolved chemical composition of this flame was determined using flame-sampling molecular-beam mass spectrometry with single-photon ionization by tunable, synchrotron-generated vacuum-ultraviolet radiation. The presented model, which includes a newly determined, consistent set of the thermochemistry data for the C5 species, presents overall satisfactory capabilities to predict the mole fraction profiles of common combustion intermediates. The analysis of the model predictions revealed the fuel-structure dependencies (i.e. saturated vs. unsaturated and linear vs. branched) of the formation of small aromatic species that are considered as soot precursors. The propensity of the 2-methyl-2-butene flame to form larger concentrations of aromatic species was traced back to the readily available formation routes of several small precursor molecules and the efficient formation of “first aromatic rings” beyond benzene. KW - 2-Methyl-2-butene KW - n-Pentane KW - Laminar premixed flames KW - Molecular-beam mass spectrometry KW - Kinetic modeling KW - PAH formation Y1 - 2019 UR - https://www.sciencedirect.com/science/article/abs/pii/S0010218019302883#! U6 - https://doi.org/10.1016/j.combustflame.2019.06.029 SN - 0010-2180 VL - 208 SP - 182 EP - 197 ER - TY - GEN A1 - Schenk, Marina A1 - Leon, Larisa A1 - Moshammer, Kai A1 - Oßwald, Patrick A1 - Kohse-Höinghaus, Katharina A1 - Zeuch, Thomas A1 - Seidel, Lars A1 - Mauß, Fabian T1 - Detailed mass spectrometric and modeling study of isomeric butene flames T2 - Combustion and Flame Y1 - 2013 SN - 1556-2921 VL - 160 IS - 3 SP - 487 EP - 503 ER -