@misc{SchenkLeonMoshammeretal., author = {Schenk, Marina and Leon, Larisa and Moshammer, Kai and Oßwald, Patrick and Kohse-H{\"o}inghaus, Katharina and Zeuch, Thomas and Seidel, Lars and Mauß, Fabian}, title = {Detailed mass spectrometric and modeling study of isomeric butene flames}, series = {Combustion and Flame}, volume = {160}, journal = {Combustion and Flame}, number = {3}, issn = {1556-2921}, pages = {487 -- 503}, language = {en} } @misc{SeidelMoshammerWangetal., author = {Seidel, Lars and Moshammer, Kai and Wang, Xiaoxiao and Zeuch, Thomas and Kohse-H{\"o}inghaus, Katharina and Mauß, Fabian}, title = {Comprehensive kinetic modeling and experimental study of a fuel-rich, premixed n-heptane flame}, series = {Combustion and Flame}, volume = {162}, journal = {Combustion and Flame}, number = {5}, issn = {0010-2180}, doi = {10.1016/j.combustflame.2015.01.002}, pages = {2045 -- 2058}, abstract = {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.}, language = {en} } @misc{MoshammerSeidelWangetal., author = {Moshammer, Kai and Seidel, Lars and Wang, Yu and Selim, Hatem and Sarathy, S. Mani and Mauß, Fabian and Hansen, Nils}, title = {Aromatic ring formation in opposed-flow diffusive 1, 3-butadiene flames}, series = {Proceedings of the Combustion Institute}, volume = {36}, journal = {Proceedings of the Combustion Institute}, number = {1}, issn = {1540-7489}, doi = {10.1016/j.proci.2016.09.010}, pages = {947 -- 955}, abstract = {This paper is concerned with the formation of one-and two-ring aromatic species in near atmospheric-pressure opposed-flow diffusion flames of 1, 3-butadiene (1, 3-C 4 H 6). The chemical structures of two different 1, 3-C 4 H 6/Ar-O 2/Ar flames were explored using flame-sampling molecular-beam mass spectrometry with both electron and single-photon ionization. We provide mole fraction profiles of 47 components as function of distance from the fuel outlet and compare them to chemically detailed modeling results. To this end, the hierarchically developed model described by Seidel et al.[16] has been updated to accurately comprise the chemistry of 1, 3-butadiene. Generally a very good agreement is observed between the experimental and modeling data, allowing for a meaningful reaction path analysis. With regard to the formation of aromatic species up to naphthalene, it was essential to improve the fulvene …}, language = {en} } @misc{LeonRuweMoshammeretal., author = {Le{\´o}n, Larisa and Ruwe, Lena and Moshammer, Kai and Seidel, Lars and Shrestha, Krishna Prasad and Wang, Xiaoxiao and Mauß, Fabian and Kohse-H{\"o}inghaus, Katharina and Hansen, Nils}, title = {Chemical insights into the larger sooting tendency of 2-methyl-2-butene compared to n-pentane}, series = {Combustion and Flame}, volume = {208}, journal = {Combustion and Flame}, issn = {0010-2180}, doi = {10.1016/j.combustflame.2019.06.029}, pages = {182 -- 197}, abstract = {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.}, language = {en} }