TY - GEN A1 - Mauß, Fabian A1 - Ahmed, Syed Sayeed A1 - Zeuch, Thomas T1 - The Generation of a Compact n-Heptane / Toluene Reaction Mechanism Using the Chemistry Guided Reduction (CGR) Technique T2 - Zeitschrift für Physikalische Chemie Y1 - 2009 SN - 0942-9352 VL - 223 IS - 4-5 SP - 551 EP - 563 ER - 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 - JOUR A1 - Mauß, Fabian A1 - Hoyermann, Karlheinz A1 - Zeuch, Thomas T1 - "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" Y1 - 2004 ER - TY - GEN A1 - Mauß, Fabian A1 - Ahmed, Syed Sayeed A1 - Moréac, Gladys A1 - Zeuch, Thomas T1 - "A Comprehensive and Compact n-Heptane Oxidation Model Derived Using Chemical Lumping" Y1 - 2007 ER - TY - GEN A1 - Zeuch, Thomas A1 - Moréac, Gladys A1 - Ahmed, Syed Sayeed A1 - Mauß, Fabian T1 - "A Comprehensive Skeleton Mechanism for the Oxidation of n-heptane Generated by Chemistry Guided Reduction" T2 - Combustion and Flame Y1 - 2008 U6 - https://doi.org/10.1016/j.combustflame.2008.05.007 SN - 0010-2180 VL - 155 IS - 4 SP - 651 EP - 674 ER - TY - CHAP A1 - Mauß, Fabian A1 - Ahmed, Syed Sayeed A1 - Moréac, Gladys A1 - Zeuch, Thomas T1 - "Automatic reduction of n-heptane and iso-octane oxidation mechanism using necessity analysis" Y1 - 2004 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 - TY - GEN A1 - Goos, Elke A1 - Sickfeld, Christina A1 - Mauß, Fabian A1 - Seidel, Lars A1 - Ruscic, Branko A1 - Burcat, Alexander A1 - Zeuch, Thomas T1 - Prompt NO formation in flames: The influence of NCN thermochemistry T2 - Proceedings of the Combustion Institute Y1 - 2013 SN - 1540-7489 VL - Vol. 34 SP - 657 EP - 666 ER - TY - GEN A1 - Seidel, Lars A1 - Hoyermann, Karlheinz A1 - Mauß, Fabian A1 - Nothdurft, Jörg A1 - Zeuch, Thomas T1 - Pressure Dependent Product Formation in the Photochemically Initiated allyl + allyl reaction T2 - Molecules Y1 - 2013 SN - 1420-3049 VL - 18 IS - 11 SP - 13608 EP - 13622 ER - TY - CHAP A1 - Zeuch, Thomas A1 - Ahmed, Syed Sayeed A1 - Moréac, Gladys A1 - Mauß, Fabian T1 - Modellierung der Verbrennung von n-Heptan mit detaillierten und reduzierten Reaktionsmechanismen über weite Temperatur- und Druckerbereiche T2 - Hauptthema "Heterogene Katalyse: Brücke zwischen Ideal- und Realsystemen" mit Industrie-Symposium "Brückenschläge zwischen idealen und realen Systemen in der heterogenen Katalyse" Y1 - 2006 PB - Dt. Bunsen-Ges. für Physikalische Chemie CY - Frankfurt am Main ER - TY - CHAP A1 - Ahmed, Syed Sayeed A1 - Moréac, Gladys A1 - Zeuch, Thomas A1 - Mauß, Fabian T1 - Reduced Mechanism for the Oxidation of the Mixtures of n-Heptane and iso-Octane T2 - Proceedings of the European Combustion Meeting, Louvain-la-Neuve, Belgium, April 3 - 6, 2005 Y1 - 2005 N1 - CD-ROM PB - Combustion Inst. CY - Louvain-la-Neuve ER - TY - CHAP A1 - Ahmed, Syed Sayeed A1 - Moréac, Gladys A1 - Zeuch, Thomas A1 - Mauß, Fabian T1 - Efficient lumping technique for the automatic generation of n-heptane and iso-octane oxidation mechanism T2 - 227th ACS National meeting, Anaheim, CA, March 28-April 1, 2004 N2 - 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. Y1 - 2004 SP - 265 EP - 266 PB - American Chemical Society CY - Washington, DC 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 - Hoyermann, Karlheinz A1 - Mauß, Fabian A1 - Olzmann, Matthias A1 - Welz, Oliver A1 - Zeuch, Thomas T1 - Exploring the chemical kinetics of partially oxidized intermediates by combining experiments, theory, and kinetic modeling T2 - Physical Chemistry Chemical Physics N2 - 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 … KW - reaction kinetics KW - atmospheric chemistry KW - combustion chemistry Y1 - 2017 U6 - https://doi.org/10.1039/C7CP02759A SN - 1463-9076 SN - 1463-9084 VL - 19 IS - 28 SP - 18128 EP - 18146 ER - TY - GEN A1 - Shrestha, Krishna Prasad A1 - Seidel, Lars A1 - Zeuch, Thomas A1 - Mauß, Fabian T1 - Detailed Kinetic Mechanism for the Oxidation of Ammonia Including the Formation and Reduction of Nitrogen Oxides T2 - Energy & Fuels N2 - 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 … KW - Energy & Fuels Y1 - 2018 U6 - https://doi.org/10.1021/acs.energyfuels.8b01056 SN - 1520-5029 SN - 0887-0624 VL - 32 IS - 10 SP - 10202 EP - 10217 ER - TY - CHAP A1 - Shrestha, Krishna Prasad A1 - Seidel, Lars A1 - Mauß, Fabian A1 - Zeuch, Thomas ED - Bockhorn, Henning ED - Scala, F. ED - Commodo, M. ED - Tregrossi, A. T1 - Development of a kinetic mechanism for NOx fuel interaction T2 - Proceedings, Joint Meeting of the German and Italian Sections of the Combustion Institute, 41st Meeting on Combustion, Sorrento, May 2018 N2 - 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. KW - Development of a Kinetic Y1 - 2018 UR - http://www.combustion-institute.it/proceedings/XXXXI-ASICI/proceedings2018.pdf SN - 978-88-88104-22-5 PB - Associazione Sezione Italiana del Combustion Institute CY - Napoli ER - TY - GEN A1 - Shrestha, Krishna Prasad A1 - Seidel, Lars A1 - Zeuch, Thomas A1 - Mauß, Fabian T1 - Kinetic Modeling of NOx Formation and Consumption during Methanol and Ethanol Oxidation T2 - Combustion Science and Technology KW - Kinetic Modeling of NOx Formation Y1 - 2019 U6 - https://doi.org/10.1080/00102202.2019.1606804 SN - 1563-521X VL - 191 IS - 9 SP - 1628 EP - 1660 ER - TY - GEN A1 - Shrestha, Krishna Prasad A1 - Vin, Nicolas A1 - Herbinet, Olivier A1 - Seidel, Lars A1 - Battin-Leclerc, Frédérique A1 - Zeuch, Thomas A1 - Mauß, Fabian T1 - Insights into nitromethane combustion from detailed kinetic modeling – Pyrolysis experiments in jet-stirred and flow reactors T2 - Fuel N2 - 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. Y1 - 2020 UR - https://www.sciencedirect.com/science/article/pii/S001623611931703X#! U6 - https://doi.org/https://doi.org/10.1016/j.fuel.2019.116349 SN - 0016-2361 VL - 261 ER - TY - GEN A1 - Shrestha, Krishna Prasad A1 - Seidel, Lars A1 - Zeuch, Thomas A1 - Mauß, Fabian T1 - Modeling for Nitromethane oxidation T2 - 1st International Conference on Smart Energy Carriers Napoli, 2019 N2 - 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. Y1 - 2019 UR - http://logesoft.com/loge-16/wp-content/uploads/2019/01/Abstract_1stICSEC_SMARTCATs_Napoli_Shrestha-et-al_2018-11-28.pdf ER - TY - GEN A1 - Shrestha, Krishna Prasad A1 - Seidel, Lars A1 - Mauß, Fabian A1 - Zeuch, Thomas T1 - Kinetic Modeling for NOx prediction with improved base Chemistry T2 - COST 1404, SMARTCATs, Chemistry of smart energy carriers and technologies, 3rd General Meeting and Workshop on SECs in Industry of SMARTCATs Action KW - COST 1404, SMARTCATs, Chemistry of smart energy carriers and technologies, 3rd General Meeting and Workshop on SECs in Industry of SMARTCATs Action Y1 - 2017 UR - http://www.smartcats.eu/wp-content/uploads/2017/10/AM3_02_01.pdf ER -