@misc{MaussAhmedZeuch, author = {Mauß, Fabian and Ahmed, Syed Sayeed and Zeuch, Thomas}, title = {The Generation of a Compact n-Heptane / Toluene Reaction Mechanism Using the Chemistry Guided Reduction (CGR) Technique}, series = {Zeitschrift f{\"u}r Physikalische Chemie}, volume = {223}, journal = {Zeitschrift f{\"u}r Physikalische Chemie}, number = {4-5}, issn = {0942-9352}, pages = {551 -- 563}, language = {en} } @misc{OsswaldKohseHoeinghausStruckmeieretal., author = {Oßwald, Patrick and Kohse-H{\"o}inghaus, Katharina and Struckmeier, Ulf and Zeuch, Thomas and Seidel, Lars and Leon, Larisa and Mauß, Fabian}, title = {Combustion chemistry of the butane isomers in premixed low-pressure flames}, series = {Zeitschrift f{\"u}r Physikalische Chemie}, volume = {225}, journal = {Zeitschrift f{\"u}r Physikalische Chemie}, number = {9-10}, issn = {0942-9352}, pages = {1029 -- 1054}, language = {en} } @article{MaussHoyermannZeuch, author = {Mauß, Fabian and Hoyermann, Karlheinz and Zeuch, Thomas}, title = {"A Detailed Kinetic Mechanism for the Oxidation of Hydrocarbons and its Application to the Analysis of Benzene Formation in Fuel Rich Premixed Laminar Acetylene and Propene Flames"}, language = {en} } @misc{MaussAhmedMoreacetal., author = {Mauß, Fabian and Ahmed, Syed Sayeed and Mor{\´e}ac, Gladys and Zeuch, Thomas}, title = {"A Comprehensive and Compact n-Heptane Oxidation Model Derived Using Chemical Lumping"}, language = {en} } @misc{ZeuchMoreacAhmedetal., author = {Zeuch, Thomas and Mor{\´e}ac, Gladys and Ahmed, Syed Sayeed and Mauß, Fabian}, title = {"A Comprehensive Skeleton Mechanism for the Oxidation of n-heptane Generated by Chemistry Guided Reduction"}, series = {Combustion and Flame}, volume = {155}, journal = {Combustion and Flame}, number = {4}, issn = {0010-2180}, doi = {10.1016/j.combustflame.2008.05.007}, pages = {651 -- 674}, language = {en} } @inproceedings{MaussAhmedMoreacetal., author = {Mauß, Fabian and Ahmed, Syed Sayeed and Mor{\´e}ac, Gladys and Zeuch, Thomas}, title = {"Automatic reduction of n-heptane and iso-octane oxidation mechanism using necessity analysis"}, language = {en} } @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{GoosSickfeldMaussetal., author = {Goos, Elke and Sickfeld, Christina and Mauß, Fabian and Seidel, Lars and Ruscic, Branko and Burcat, Alexander and Zeuch, Thomas}, title = {Prompt NO formation in flames: The influence of NCN thermochemistry}, series = {Proceedings of the Combustion Institute}, volume = {Vol. 34}, journal = {Proceedings of the Combustion Institute}, issn = {1540-7489}, pages = {657 -- 666}, language = {en} } @misc{SeidelHoyermannMaussetal., author = {Seidel, Lars and Hoyermann, Karlheinz and Mauß, Fabian and Nothdurft, J{\"o}rg and Zeuch, Thomas}, title = {Pressure Dependent Product Formation in the Photochemically Initiated allyl + allyl reaction}, series = {Molecules}, volume = {18}, journal = {Molecules}, number = {11}, issn = {1420-3049}, pages = {13608 -- 13622}, language = {en} } @inproceedings{ZeuchAhmedMoreacetal., author = {Zeuch, Thomas and Ahmed, Syed Sayeed and Mor{\´e}ac, Gladys and Mauß, Fabian}, title = {Modellierung der Verbrennung von n-Heptan mit detaillierten und reduzierten Reaktionsmechanismen {\"u}ber weite Temperatur- und Druckerbereiche}, series = {Hauptthema "Heterogene Katalyse: Br{\"u}cke zwischen Ideal- und Realsystemen" mit Industrie-Symposium "Br{\"u}ckenschl{\"a}ge zwischen idealen und realen Systemen in der heterogenen Katalyse"}, booktitle = {Hauptthema "Heterogene Katalyse: Br{\"u}cke zwischen Ideal- und Realsystemen" mit Industrie-Symposium "Br{\"u}ckenschl{\"a}ge zwischen idealen und realen Systemen in der heterogenen Katalyse"}, publisher = {Dt. Bunsen-Ges. f{\"u}r Physikalische Chemie}, address = {Frankfurt am Main}, language = {de} } @inproceedings{AhmedMoreacZeuchetal., author = {Ahmed, Syed Sayeed and Mor{\´e}ac, Gladys and Zeuch, Thomas and Mauß, Fabian}, title = {Reduced Mechanism for the Oxidation of the Mixtures of n-Heptane and iso-Octane}, series = {Proceedings of the European Combustion Meeting, Louvain-la-Neuve, Belgium, April 3 - 6, 2005}, booktitle = {Proceedings of the European Combustion Meeting, Louvain-la-Neuve, Belgium, April 3 - 6, 2005}, publisher = {Combustion Inst.}, address = {Louvain-la-Neuve}, language = {en} } @inproceedings{AhmedMoreacZeuchetal., author = {Ahmed, Syed Sayeed and Mor{\´e}ac, Gladys and Zeuch, Thomas and Mauß, Fabian}, title = {Efficient lumping technique for the automatic generation of n-heptane and iso-octane oxidation mechanism}, series = {227th ACS National meeting, Anaheim, CA, March 28-April 1, 2004}, booktitle = {227th ACS National meeting, Anaheim, CA, March 28-April 1, 2004}, publisher = {American Chemical Society}, address = {Washington, DC}, pages = {265 -- 266}, abstract = {The aim of this work is to generate a semi-detailed mechanism for the oxidation of n-heptane and iso-octane mixture with 241 species and 1905 reactions and to optimize it for the different engine operating conditions to cover the full range of temperature. A step wise efficient lumping strategy for different reaction types combine with necessity analysis has been used for the simplification and reduction of mechanism in order to make it faster and less complex in terms of both number of reactions and species. Its validation has been done against the shock tube experimental data from Fieweger et al. for both low and high temperature regions, lean and rich fuel conditions, a range of octane numbers and pressures from 13 bar to 40 bar. In addition, the mechanism was tested using a zero dimensional Homogenous Charge Compression Ignition engine model against experiments under a range of different octane numbers and initial temperatures.}, 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{HoyermannMaussOlzmannetal., author = {Hoyermann, Karlheinz and Mauß, Fabian and Olzmann, Matthias and Welz, Oliver and Zeuch, Thomas}, title = {Exploring the chemical kinetics of partially oxidized intermediates by combining experiments, theory, and kinetic modeling}, series = {Physical Chemistry Chemical Physics}, volume = {19}, journal = {Physical Chemistry Chemical Physics}, number = {28}, issn = {1463-9076}, doi = {10.1039/C7CP02759A}, pages = {18128 -- 18146}, abstract = {Partially oxidized intermediates play a central role in combustion and atmospheric chemistry. In this perspective, we focus on the chemical kinetics of alkoxy radicals, peroxy radicals, and Criegee intermediates, which are key species in both combustion and atmospheric environments. These reactive intermediates feature a broad spectrum of chemical diversity. Their reactivity is central to our understanding of how volatile organic compounds are degraded in the atmosphere and converted into secondary organic aerosol. Moreover, they sensitively determine ignition timing in internal combustion engines. The intention of this perspective article is to provide the reader with information about the general mechanisms of reactions initiated by addition of atomic and molecular oxygen to alkyl radicals and ozone to alkenes. We will focus on critical branching points in the …}, language = {en} } @misc{ShresthaSeidelZeuchetal., author = {Shrestha, Krishna Prasad and Seidel, Lars and Zeuch, Thomas and Mauß, Fabian}, title = {Detailed Kinetic Mechanism for the Oxidation of Ammonia Including the Formation and Reduction of Nitrogen Oxides}, series = {Energy \& Fuels}, volume = {32}, journal = {Energy \& Fuels}, number = {10}, issn = {1520-5029}, doi = {10.1021/acs.energyfuels.8b01056}, pages = {10202 -- 10217}, abstract = {This work introduces a newly developed reaction mechanism for the oxidation of ammonia in freely propagating and burner-stabilized premixed flames as well as shock-tube, jet-stirred reactor, and plug-flow reactor experiments. The paper mainly focuses on pure ammonia and ammonia-hydrogen fuel blends. The reaction mechanism also considers the formation of nitrogen oxides as well as the reduction of nitrogen oxides depending upon the conditions of the surrounding gas phase. Doping of the fuel blend with NO2 can result in acceleration of H2 autoignition via the reaction NO2 + HO2 ⇋ HONO + O2, followed by the thermal decomposition of HONO, or deceleration of H2 oxidation via NO2 + OH ⇋ NO + HO2. The concentration of HO2 is decisive for the active reaction pathway. The formation of NO in burner-stabilized premixed flames is shown to demonstrate the capability of the mechanism to be integrated …}, language = {en} } @inproceedings{ShresthaSeidelMaussetal., author = {Shrestha, Krishna Prasad and Seidel, Lars and Mauß, Fabian and Zeuch, Thomas}, title = {Development of a kinetic mechanism for NOx fuel interaction}, series = {Proceedings, Joint Meeting of the German and Italian Sections of the Combustion Institute, 41st Meeting on Combustion, Sorrento, May 2018}, booktitle = {Proceedings, Joint Meeting of the German and Italian Sections of the Combustion Institute, 41st Meeting on Combustion, Sorrento, May 2018}, editor = {Bockhorn, Henning and Scala, F. and Commodo, M. and Tregrossi, A.}, publisher = {Associazione Sezione Italiana del Combustion Institute}, address = {Napoli}, isbn = {978-88-88104-22-5}, pages = {6}, abstract = {This work introduces a newly developed reaction mechanism to predict fuel/NOx interaction in freely propagating, burner stabilized premixed flames, shock tubes, jet stirred reactors and plug flow reactors experiments. The study focuses on pure ammonia as fuel as well as H₂,H₂/CO, CH₄ doped with NO, NO₂ and N₂O. The kinetic scheme also focuses on the formation and consumption of nitrogen oxides at different experimental conditions. It is found that the doping with N₂O has almost no sensitivity on the H₂ chemistry, while small amount of NO₂ is enough to change the pressure dependence of H₂ auto ignition. The experiments with N₂O still show the significant influence of the chain breaking reaction H+O₂(+M)⇋HO₂(+M) on the H₂ ignition delay times, resulting in the crossing lines for the ignition delay times, which are moved at higher pressure to higher temperature. The concentration of HO₂ is decisive for the active reaction pathway in shock tube oxidation as well as in jet stirred and flow reactor. Reaction NO+HO₂⇋NO₂+OH and NO₂+H⇋NO+OH are very important because they strongly influence the inter conversion process of NO and NO₂ in jet stirred reactor and flow reactor for cases studied herein. The formation of NO in burner stabilized premixed flames is shown to demonstrate the capability of the mechanism to be integrated into mechanisms for hydrocarbon oxidation.}, language = {en} } @misc{ShresthaSeidelZeuchetal., author = {Shrestha, Krishna Prasad and Seidel, Lars and Zeuch, Thomas and Mauß, Fabian}, title = {Kinetic Modeling of NOx Formation and Consumption during Methanol and Ethanol Oxidation}, series = {Combustion Science and Technology}, volume = {191}, journal = {Combustion Science and Technology}, number = {9}, issn = {1563-521X}, doi = {10.1080/00102202.2019.1606804}, pages = {1628 -- 1660}, language = {en} } @misc{ShresthaVinHerbinetetal., author = {Shrestha, Krishna Prasad and Vin, Nicolas and Herbinet, Olivier and Seidel, Lars and Battin-Leclerc, Fr{\´e}d{\´e}rique and Zeuch, Thomas and Mauß, Fabian}, title = {Insights into nitromethane combustion from detailed kinetic modeling - Pyrolysis experiments in jet-stirred and flow reactors}, series = {Fuel}, volume = {261}, journal = {Fuel}, issn = {0016-2361}, doi = {https://doi.org/10.1016/j.fuel.2019.116349}, pages = {19}, abstract = {The pyrolysis of nitromethane highly diluted in helium was studied in a plug flow reactor and in a jet-stirred reactor at 1.07 bar and over the temperature range from 500 to 1100 K. Mole fraction profiles of major products and of intermediates were identified with gas chromatography and Fourier transform infrared spectroscopy. Using these experimental data, as well as published ones, we have developed a newly compiled model for the prediction of the pyrolysis and of the oxidation of nitromethane in jet-stirred and flow reactors, freely propagating, and burner-stabilized premixed flames, as well as in shock-tubes. The experimental results from the present work and from the literature are interpreted with the help of the kinetic model derived here. This study mainly focuses on the analysis of speciation in different reactors. Among the nitrogenous species, NO is found to be a major product for pyrolysis and oxidation. The model suggests that for nitromethane pyrolysis and oxidation the thermal dissociation channel to CH3 and NO2 is the main reaction path for the nitromethane degradation followed by the H-atom abstraction channel. The most sensitive reactions for nitromethane pyrolysis in a flow reactor and during pyrolysis and oxidation in a jet-stirred reactor are found to be CH3NO2(+M) ⇋ CH3 + NO2(+M) and CH3 + NO2 ⇋ CH3O + NO. The reaction CH3 + NO2 ⇋ CH3O + NO is found to be the most important reaction for all conditions studied. In a burner-stabilized premixed flame, as the mixture gets richer, the thermal dissociation channel CH3NO2(+M) ⇋ CH3 + NO2(+M) becomes more important as the contribution of the H-atom abstraction channel is decreased. Furthermore, in the burner-stabilized premixed flames, it was found that NO is mainly formed via NO2: NO2 + H ⇋ NO + OH, NO2 + CH3 ⇋ CH3O + NO. The model provided an overall reasonable agreement with the experimental data. However, for pyrolysis conditions, future work is desirable to improve predictions of intermediate species. This work extends the kinetic database and helps to improve the understanding of nitromethane chemistry. The kinetic model presented in this work can serve as a base model for hydrocarbons and oxygenated fuels higher than C2 and nitrogen-containing compounds higher than C1 as well as for pure nitrogen compounds.}, language = {en} } @misc{ShresthaSeidelZeuchetal., author = {Shrestha, Krishna Prasad and Seidel, Lars and Zeuch, Thomas and Mauß, Fabian}, title = {Modeling for Nitromethane oxidation}, series = {1st International Conference on Smart Energy Carriers Napoli, 2019}, journal = {1st International Conference on Smart Energy Carriers Napoli, 2019}, abstract = {The diminishing availability of conventional fuels and stricter regulations on pollution control and CO2 emission targets have led scientist and engineers to look for alternative fuels. Recently nitromethane has slowly gained interest as alternative fuel over conventional fuel for internal combustion engines. In the past, it was mostly used as rocket propellant or as an explosives [1,2]. Nitromethane is an energetic compound with a wide variety of applications, including its use as a monopropellant, a liquid explosive, a solvent for chemical processing and analysis, and a highperformance fuel additive for internal combustion engines and pulsed detonation engines [3]. The chemical formula of nitromethane is CH3NO2. As the name suggests, the molecule is essentially methane with one of the four hydrogens replaced by a nitro group. In essence, it is the simplest of possible energetic CHON molecules that contain nitro groups, which is why it is often used in reaction studies as a prototype for more complex energetic materials. There is no reliable kinetic model for nitromethane combustion, which is validated over a wide range of experimental conditions. There are a few published studies [4-8] both numerically and experimentally focusing often on a single reactor at very specific conditions. The aim of the present work is to extend our recently published mechanism [9] for syngas, methane and ammonia oxidation to include CH3NO2 as fuel and validate against the available experimental data from the literature. The development and compilation strategy for our mechanism is described in our recent work [9] and this study is conducted in a similar manner. Rates are taken mainly from [7,10-16]. This makes the kinetic model more robust and reliable for combustion modelling.}, language = {en} } @misc{ShresthaSeidelMaussetal., author = {Shrestha, Krishna Prasad and Seidel, Lars and Mauß, Fabian and Zeuch, Thomas}, title = {Kinetic Modeling for NOx prediction with improved base Chemistry}, series = {COST 1404, SMARTCATs, Chemistry of smart energy carriers and technologies, 3rd General Meeting and Workshop on SECs in Industry of SMARTCATs Action}, journal = {COST 1404, SMARTCATs, Chemistry of smart energy carriers and technologies, 3rd General Meeting and Workshop on SECs in Industry of SMARTCATs Action}, language = {en} }