Detailed mass spectrometric and modeling study of isomeric butene flames

Schenk, Marina; León, Larisa; Moshammer, Kai; Oßwald, Patrick; Zeuch, Thomas; Seidel, Lars; Mauß, Fabian; Kohse‐Höinghaus, Katharina

doi:10.1016/j.combustflame.2012.10.023

Cited by 135 publications

(164 citation statements)

References 47 publications

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“…Further details on the calibration procedures and on the error estimation can be found in Ref. [30].…”

Section: Ei-mbms Data Evaluationmentioning

confidence: 99%

“…The temperature profile is an important input for the successful kinetic modeling of onedimensional flames, and it was determined according to the procedures described in [29,30]. In this study, the temperature profiles (measured only in Bielefeld) for the flame simulation were calculated based on the temperature dependence of the sampling rate through the probe orifice to account for the distortion caused by the sampling cone.…”

Section: Temperature Measurementsmentioning

confidence: 99%

“…Further information on both methods can be found in Ref. [30]. To avoid fragmentation, the scan with the lowest possible energy was used for each species.…”

Section: Ei-mbms Data Evaluationmentioning

confidence: 99%

“…The MBMS system was described in [27][28][29][30]. The EI-MBMS setup consists of a two-stage Wiley-McLaren ion source combined with a reflectron time-of-flight (TOF) detection unit with high mass resolution (m/Δm=4000).…”

Section: Molecular-beam Mass Spectrometry Measurements (Bielefeld)mentioning

confidence: 99%

“…[27][28][29][30]. Mole fractions of major species were determined based on the elemental balances of carbon, hydrogen and oxygen.…”

Section: Ei-mbms Data Evaluationmentioning

confidence: 99%

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Combustion chemistry and flame structure of furan group biofuels using molecular-beam mass spectrometry and gas chromatography – Part I: Furan

Liu¹,

Togbé²,

Tran³

et al. 2014

Combustion and Flame

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Fuels of the furan family, i.e. furan itself, 2-methylfuran (MF), and 2,5-dimethylfuran (DMF) are being proposed as alternatives to hydrocarbon fuels and are potentially accessible from cellulosic biomass. While some experiments and modeling results are becoming available for each of these fuels, a comprehensive experimental and modeling analysis of the three fuels under the same conditions, simulated using the same chemical reaction model, has -to the best of our knowledge -not been attempted before. The present series of three papers, detailing the results obtained in flat flames for each of the three fuels separately, reports experimental data and explores their combustion chemistry using kinetic modeling. The first part of this series focuses on the chemistry of low-pressure furan flames. Two laminar premixed low-pressure (20 and 40 mbar) flat argondiluted (50%) flames of furan were studied at two equivalence ratios (φ=1.0 and 1.7) using an analytical combination of high-resolution electron-ionization molecular-beam mass spectrometry (EI-MBMS) in Bielefeld and gas chromatography (GC) in Nancy. 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. Mole fractions of reactants, products, and stable and radical intermediates were measured as a function of the distance to the burner. A single kinetic model was used to predict the flame structure of the three fuels: furan (in this paper), 2-methylfuran (in Part II), and 2,5-dimethylfuran (in Part III). A refined sub-mechanism for furan combustion, based on the work of Tian et al. [Combustion and Flame 158 (2011) 756-773] was developed which was then compared to the present experimental results. Overall, the agreement is encouraging. The main reaction pathways involved in furan combustion were delineated computing the rates of formation and consumption of all species. It is seen that the predominant furan consumption pathway is initiated by H-addition on the carbon atom neighboring the O-atom with acetylene as one of the dominant products.

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“…Further details on the calibration procedures and on the error estimation can be found in Ref. [30].…”

Section: Ei-mbms Data Evaluationmentioning

confidence: 99%

Section: Temperature Measurementsmentioning

confidence: 99%

“…Further information on both methods can be found in Ref. [30]. To avoid fragmentation, the scan with the lowest possible energy was used for each species.…”

Section: Ei-mbms Data Evaluationmentioning

confidence: 99%

Section: Molecular-beam Mass Spectrometry Measurements (Bielefeld)mentioning

confidence: 99%

“…[27][28][29][30]. Mole fractions of major species were determined based on the elemental balances of carbon, hydrogen and oxygen.…”

Section: Ei-mbms Data Evaluationmentioning

confidence: 99%

See 3 more Smart Citations

Combustion chemistry and flame structure of furan group biofuels using molecular-beam mass spectrometry and gas chromatography – Part I: Furan

Liu¹,

Togbé²,

Tran³

et al. 2014

Combustion and Flame

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120

157

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The effect of base chemistry choice in a generated n‐hexane oxidation model using an automated mechanism generator

Hilbig

Malliotakis

Seidel³

et al. 2019

Int J of Chemical Kinetics

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The present study describes the utilization of a reaction mechanism generator for the development of chemical kinetic models. The aim of the investigation is twofold. The in‐house developed mechanism generator is updated with reaction classes reported in the literature, and the effect of the lower hydrocarbon chemistry, that is, base chemistry, on the generation process is assessed. For this purpose, the algorithm is implemented on two different base chemistry mechanisms, that have previously been validated against a different range of hydrocarbons, that is, the mechanisms of the groups coauthoring the study. n‐Hexane has been used as a modeling target due to its important role in combustion studies as a surrogate for engine and aviation applications. The steps of the generation process are given in detail as this is the first time the current algorithm is utilized. The two generated mechanisms are compared against speciation data, ignition delay times, and flame velocities from the literature. The overall agreement of the generated mechanisms is satisfying; discrepancies exist in the negative temperature coefficient regime. Reaction path analysis and sensitivity analysis were performed, revealing the reactions that cause the different mechanism performance. Among others, the study reveals that the generated schemes pose a fast and adequate alternative to literature mechanisms; it is however evident that the latter may include more detailed reaction paths and are therefore superior in terms of validation.

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Homogeneous conversion of NO_x and NH₃ with CH₄, CO, and C₂H₄ at the diluted conditions of exhaust‐gases of lean operated natural gas engines

Schmitt

Schwarz

Ruwe

et al. 2020

Int J of Chemical Kinetics

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Understanding gas-phase reactions in model gas mixtures approximating preturbine heavy-duty natural gas engine exhaust compositions containing NO, NH 3 , NO 2 , CH 4 , CO, and C 2 H 4 is extremely relevant for aftertreatment procedure and catalyst design and is thus addressed in this work. In a plug-flow reactor at atmospheric pressure, five different model gas mixtures were investigated in the temperature range of 700-1 200 K, using species analysis with electron ionization molecular-beam mass spectrometry. The mixtures were designed to reveal influences of individual components by adding NO 2 , CH 4 , CO, and C 2 H 4 sequentially to a highly argon-diluted NO/NH 3 base mixture. Effects of all components on the reactivity for NO x conversion were investigated both experimentally as well as by comparison with three selected kinetic models. Main results show a significantly increased reactivity upon NO 2 and hydrocarbon addition with lowered NO conversion temperatures by up to 200 K. Methane was seen to be of dominant influence in the carbon-containing mixtures regarding interactions between the carbon and nitrogen chemistry as well as formaldehyde formation. The three tested mechanisms were capable to overall represent the reaction behavior satisfactorily. On this basis, it can be stated that significant gas-phase reactivity was observed among typical constituents of pre-turbine natural gas engine exhaust at moderate temperature. K E Y W O R D S ammonia, exhaust gas aftertreatment, gas-phase kinetics, natural gas engines, nitric oxide This is an open access article under the terms of the Creative Commons Attribution-NonCommercial License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes.

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Detailed mass spectrometric and modeling study of isomeric butene flames

Cited by 135 publications

References 47 publications

Combustion chemistry and flame structure of furan group biofuels using molecular-beam mass spectrometry and gas chromatography – Part I: Furan

Combustion chemistry and flame structure of furan group biofuels using molecular-beam mass spectrometry and gas chromatography – Part I: Furan

The effect of base chemistry choice in a generated n‐hexane oxidation model using an automated mechanism generator

Homogeneous conversion of NO_x and NH₃ with CH₄, CO, and C₂H₄ at the diluted conditions of exhaust‐gases of lean operated natural gas engines

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Detailed mass spectrometric and modeling study of isomeric butene flames

Cited by 135 publications

References 47 publications

Combustion chemistry and flame structure of furan group biofuels using molecular-beam mass spectrometry and gas chromatography – Part I: Furan

Combustion chemistry and flame structure of furan group biofuels using molecular-beam mass spectrometry and gas chromatography – Part I: Furan

The effect of base chemistry choice in a generated n‐hexane oxidation model using an automated mechanism generator

Homogeneous conversion of NOx and NH3 with CH4, CO, and C2H4 at the diluted conditions of exhaust‐gases of lean operated natural gas engines

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Product

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About

Homogeneous conversion of NO_x and NH₃ with CH₄, CO, and C₂H₄ at the diluted conditions of exhaust‐gases of lean operated natural gas engines