Fuel-structure dependence of benzene formation processes in premixed flames fueled by C6H12 isomers

Hansen, Nils; Kasper, Tina; Yang, Bin; Cool, Terrill A.; Li, W.; Westmoreland, Phillip R.; Oßwald, Patrick; Kohse‐Höinghaus, Katharina

doi:10.1016/j.proci.2010.05.056

Cited by 67 publications

(50 citation statements)

References 46 publications

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“…As pointed out in similar previous studies, we expect the accuracies of the mole fraction profiles to be within 20% for the major but somewhat larger for the intermediates [12,19,30]. It is a known fact that the sampling cone influences the concentration of especially H and OH radicals [32].…”

Section: Methodssupporting

confidence: 67%

“…The experimental data set covers the speciation in two fuel rich [19,20] and one stoichiometric 1-hexene flame. The latter experiment is new and a result of the present joint experimental and modelling study.…”

Section: Introductionmentioning

confidence: 99%

“…flames, shock tubes, jet stirred reactors) and combustion parameters (temperature, pressure, mixture strength). The joint experimental and theoretical facilities used here to address the latter issue have been developed in a long-term effort with the focus exactly directed to address this problem [8][9][10][11][12]19]. …”

Section: Introductionmentioning

confidence: 99%

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Experimental and modelling study of speciation and benzene formation pathways in premixed 1-hexene flames

Nawdiyal

Hansen

Zeuch

et al. 2015

Proceedings of the Combustion Institute

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An existing detailed and broadly validated kinetic scheme is augmented to capture the flame chemistry of 1-hexene under stoichiometric and fuel rich conditions including benzene formation pathways. In addition, the speciation in a premixed stoichiometric 1-hexene flame (flat-flame McKenna-type burner) has been studied under a reduced pressure of 20-30 mbar applying flame-sampling molecular-beam time-offlight mass spectrometry and photoionization by tunable vacuum-ultraviolet synchrotron radiation. Mole fraction profiles of 40 different species have been measured and validated against the new detailed chemical reaction model consisting of 275 species and 3047 reversible elementary reactions. A good agreement of modelling results with the experimentally observed mole fraction profiles has been found under both stoichiometric and fuel rich conditions providing a sound basis for analyzing benzene formation pathways during 1-hexene combustion. The analysis clearly shows that benzene formation via the fulvene intermediate is a very important pathway for 1-hexene.

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Section: Methodssupporting

confidence: 67%

Section: Introductionmentioning

confidence: 99%

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Experimental and modelling study of speciation and benzene formation pathways in premixed 1-hexene flames

Nawdiyal

Hansen

Zeuch

et al. 2015

Proceedings of the Combustion Institute

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“…The ROP analysis at 1520 K shows that cyclopentadiene is mainly formed from the reaction sequence aC 3 Formation of the first aromatics ring such as benzene and phenyl radical has been thought to be the rate controlling step of PAH and soot formation. A recent study by Hansen et al [59] revealed that benzene formation is affected by the fuel structure in premixed flames of isomeric C 6 H 12 fuels. They suggested that benzene is formed dominantly by C 3 + C 3 reactions, i.e.…”

Section: Formation Of Cyclopentadiene Benzene and Other Aromaticsmentioning

confidence: 99%

An experimental and kinetic modeling study of cyclohexane pyrolysis at low pressure

Wang

Cheng

Yuan

et al. 2012

Combustion and Flame

115

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a b s t r a c tThe pyrolysis of cyclohexane at low pressure (40 mbar) was studied in a plug flow reactor from 950 to 1520 K by synchrotron VUV photoionization mass spectrometry. More than 30 species were identified by measurement of photoionization efficiency (PIE) spectra, including some radicals like methyl, propargyl, allyl and cyclopentadienyl radicals, and stable products (e.g., 1-hexene, benzene and some aromatics). Among all the products, 1-hexene is formed at the lowest temperature, indicating that the isomerization of cyclohexane to 1-hexene is the dominant initial decomposition channel under the condition of our experiment. We built a kinetic model including 148 species and 557 reactions to simulate the experimental results. The model satisfactorily reproduced the mole fraction profiles of most pyrolysis products. The rate of production (ROP) analysis at 1360 and 1520 K shows that cyclohexane is consumed mainly through two reaction sequences: cyclohexane ? 1-hexene ? allyl radical + n-propyl radical, and cyclohexane ? cyclohexyl radical ? hex-5-en-1-yl radical that further decomposes to 1,3-butadiene via hex-1-en-3-yl and but-3-en-1-yl radicals.

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“…With regards to the soot-formation problem, the experiments revealed many new insights. In summary, it is now understood that the chemical structure of the fuel influences the identity (and the quantity) of the precursor molecules and that consequently many different pathways can contribute to the first step of the overall soot-formation process 7,21 .…”

Section: Introductionmentioning

confidence: 99%

Flame Experiments at the Advanced Light Source: New Insights into Soot Formation Processes

Hansen¹,

Skeen²,

Michelsen³

et al. 2014

JoVE

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The following experimental protocols and the accompanying video are concerned with the flame experiments that are performed at the Chemical Dynamics Beamline of the Advanced Light Source (ALS) of the Lawrence Berkeley National Laboratory [1][2][3][4] . This video demonstrates how the complex chemical structures of laboratory-based model flames are analyzed using flame-sampling mass spectrometry with tunable synchrotrongenerated vacuum-ultraviolet (VUV) radiation. This experimental approach combines isomer-resolving capabilities with high sensitivity and a large dynamic range 5,6 . The first part of the video describes experiments involving burner-stabilized, reduced-pressure (20-80 mbar) laminar premixed flames. A small hydrocarbon fuel was used for the selected flame to demonstrate the general experimental approach. It is shown how species' profiles are acquired as a function of distance from the burner surface and how the tunability of the VUV photon energy is used advantageously to identify many combustion intermediates based on their ionization energies. For example, this technique has been used to study gas-phase aspects of the soot-formation processes, and the video shows how the resonance-stabilized radicals, such as C 3 H 3 , C 3 H 5 , and i-C 4 H 5 , are identified as important intermediates 7 . The work has been focused on soot formation processes, and, from the chemical point of view, this process is very intriguing because chemical structures containing millions of carbon atoms are assembled from a fuel molecule possessing only a few carbon atoms in just milliseconds. The second part of the video highlights a new experiment, in which an opposed-flow diffusion flame and synchrotron-based aerosol mass spectrometry are used to study the chemical composition of the combustion-generated soot particles 4 . The experimental results indicate that the widely accepted H-abstraction-C 2 H 2 -addition (HACA) mechanism is not the sole molecular growth process responsible for the formation of the observed large polycyclic aromatic hydrocarbons (PAHs).

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Fuel-structure dependence of benzene formation processes in premixed flames fueled by C6H12 isomers

Cited by 67 publications

References 46 publications

Experimental and modelling study of speciation and benzene formation pathways in premixed 1-hexene flames

Experimental and modelling study of speciation and benzene formation pathways in premixed 1-hexene flames

An experimental and kinetic modeling study of cyclohexane pyrolysis at low pressure

Flame Experiments at the Advanced Light Source: New Insights into Soot Formation Processes

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