Influences of the molecular fuel structure on combustion reactions towards soot precursors in selected alkane and alkene flames
Abstract
In this paper, we experimentally investigate the high-temperature oxidation kinetics of n-pentane, 1-pentene and 2-methyl-2-butene (2M2B) in a combustion environment using flame-sampling molecular beam mass spectrometry. The selected C5 fuels are prototypes for linear and branched, saturated and unsaturated fuel components, featuring different C–C and C–H bond structures. It is shown that the formation tendency of species, such as polycyclic aromatic hydrocarbons (PAHs), yielded through mass growth reactions increases drastically in the sequence n-pentane < 1-pentene < 2M2B. This comparative study enables valuable insights into fuel-dependent reaction sequences of the gas-phase combustion mechanism that provide explanations for the observed difference in the PAH formation tendency. First, we investigate the fuel-structure-dependent formation of small hydrocarbon species that are yielded as intermediate species during the fuel decomposition, because these species are at the origin of the subsequent mass growth reaction pathways. Second, we review typical PAH formation reactions inspecting repetitive growth sequences in dependence of the molecular fuel structure. Third, we discuss how differences in the intermediate species pool influence the formation reactions of key aromatic ring species that are important for the PAH growth process underlying soot formation. Finally, as a main result it was found that for the fuels featuringmore »
- Authors:
-
[1];
[3];
- Bielefeld Univ. (Germany). Dept. of Chemistry
- Physikalisch-Technische Bundesanstalt (PTB), Braunschweig (Germany); Sandia National Lab. (SNL-CA), Livermore, CA (United States). Combustion Research Facility
- Sandia National Lab. (SNL-CA), Livermore, CA (United States). Combustion Research Facility
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-CA), Livermore, CA (United States); Bielefeld Univ. (Germany)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA); German Research Foundation (DFG)
- OSTI Identifier:
- 1474088
- Report Number(s):
- SAND-2018-10260J
Journal ID: ISSN 1463-9076; 667994
- Grant/Contract Number:
- NA0003525; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Volume: 20; Journal Issue: 16; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Ruwe, Lena, Moshammer, Kai, Hansen, Nils, and Kohse-Höinghaus, Katharina. Influences of the molecular fuel structure on combustion reactions towards soot precursors in selected alkane and alkene flames. United States: N. p., 2018.
Web. doi:10.1039/C7CP07743B.
Ruwe, Lena, Moshammer, Kai, Hansen, Nils, & Kohse-Höinghaus, Katharina. Influences of the molecular fuel structure on combustion reactions towards soot precursors in selected alkane and alkene flames. United States. https://doi.org/10.1039/C7CP07743B
Ruwe, Lena, Moshammer, Kai, Hansen, Nils, and Kohse-Höinghaus, Katharina. Fri .
"Influences of the molecular fuel structure on combustion reactions towards soot precursors in selected alkane and alkene flames". United States. https://doi.org/10.1039/C7CP07743B. https://www.osti.gov/servlets/purl/1474088.
@article{osti_1474088,
title = {Influences of the molecular fuel structure on combustion reactions towards soot precursors in selected alkane and alkene flames},
author = {Ruwe, Lena and Moshammer, Kai and Hansen, Nils and Kohse-Höinghaus, Katharina},
abstractNote = {In this paper, we experimentally investigate the high-temperature oxidation kinetics of n-pentane, 1-pentene and 2-methyl-2-butene (2M2B) in a combustion environment using flame-sampling molecular beam mass spectrometry. The selected C5 fuels are prototypes for linear and branched, saturated and unsaturated fuel components, featuring different C–C and C–H bond structures. It is shown that the formation tendency of species, such as polycyclic aromatic hydrocarbons (PAHs), yielded through mass growth reactions increases drastically in the sequence n-pentane < 1-pentene < 2M2B. This comparative study enables valuable insights into fuel-dependent reaction sequences of the gas-phase combustion mechanism that provide explanations for the observed difference in the PAH formation tendency. First, we investigate the fuel-structure-dependent formation of small hydrocarbon species that are yielded as intermediate species during the fuel decomposition, because these species are at the origin of the subsequent mass growth reaction pathways. Second, we review typical PAH formation reactions inspecting repetitive growth sequences in dependence of the molecular fuel structure. Third, we discuss how differences in the intermediate species pool influence the formation reactions of key aromatic ring species that are important for the PAH growth process underlying soot formation. Finally, as a main result it was found that for the fuels featuring a C=C double bond, the chemistry of their allylic fuel radicals and their decomposition products strongly influences the combination reactions to the initially formed aromatic ring species and as a consequence, the PAH formation tendency.},
doi = {10.1039/C7CP07743B},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 16,
volume = 20,
place = {United States},
year = {Fri Feb 02 00:00:00 EST 2018},
month = {Fri Feb 02 00:00:00 EST 2018}
}
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Figure 1: Flame-sampled mass spectra of n-pentane (black), 1-pentene (blue) and 2-methyl-2-butene (red) recorded with El-MBMS at 10.5 eV.
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Works referencing / citing this record:
Molecular mass growth through ring expansion in polycyclic aromatic hydrocarbons via radical–radical reactions
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A Barrierless Pathway Accessing the C9H9 and C9H8 Potential Energy Surfaces via the Elementary Reaction of Benzene with 1-Propynyl
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