Influences of the molecular fuel structure on combustion reactions towards soot precursors in selected alkane and alkene flames

Ruwe, Lena; Moshammer, Kai; Hansen, Nils; Kohse-Höinghaus, Katharina

doi:10.1039/C7CP07743B

Influences of the molecular fuel structure on combustion reactions towards soot precursors in selected alkane and alkene flames

Journal Article · Fri Feb 02 00:00:00 EST 2018 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C7CP07743B· OSTI ID:1474088

^[1]; Moshammer, Kai ^[2]; ^[3]; Kohse-Höinghaus, Katharina ^[1]

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

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.

View Accepted Manuscript (DOE)

Research Organization:: Bielefeld Univ. (Germany); Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: German Research Foundation (DFG); USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-05CH11231; NA0003525

OSTI ID:: 1474088

Report Number(s):: SAND--2018-10260J; 667994

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 16 Vol. 20; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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