Combustion, Explosion, and Shock Waves

, Volume 48, Issue 5, pp 508–515

Exploring formation pathways of aromatic compounds in laboratory-based model flames of aliphatic fuels

  • N. Hansen
  • J. A. Miller
  • S. J. Klippenstein
  • P. R. Westmoreland
  • K. Kohse-Höinghaus
Article

DOI: 10.1134/S0010508212050024

Cite this article as:
Hansen, N., Miller, J.A., Klippenstein, S.J. et al. Combust Explos Shock Waves (2012) 48: 508. doi:10.1134/S0010508212050024

Abstract

This presentation summarizes our recent experimental and flame modeling studies focusing on understanding of the formation of small aromatic species, which potentially grow to polycyclic aromatic hydrocarbons (PAHs) and soot. In particular, we study premixed flames, which are stabilized on a flat-flame burner under a reduced pressure of ≈15–30 torr, to unravel the important chemical pathways to aromatics formation in flames fueled by small C3–C6 hydrocarbons. Flames of allene, propyne, 1,3-butadiene, cyclopentene, and C6H12 isomers 1-hexene, cyclohexane, 3,3-dimethyl-1-butene, and methylcyclopentane are analyzed by flame-sampling molecular-beam time-of-flight mass spectrometry. Isomer-specific experimental data and detailed modeling results reveal the dominant fuel-destruction pathways and the influence of different fuel structures on the formation of aromatic compounds and their commonly considered precursors. As a specific aspect, the role of resonance-stabilized free radical reactions is addressed for this large number of similar flames of structurally different fuels. While propargyl and allyl radicals dominate aromatics formation in most flames, contributions from reactions involving other resonance-stabilized radicals like i-C4H5 and C5H5 are revealed in flames of 1,3-butadiene, 3,3-dimethyl-1-butene, and methylcyclopentane. Dehydrogenation processes of the fuel are found to be important benzene formation steps in the cyclohexane flame and are likely to also contribute in methylcyclopentane flames.

Keywords

formation of polycyclic aromatic hydrocarbons and soot resonance-stabilized free radicals hydrocarbon flames identification of species in flames molecular-beam mass spectrometry photoionization by vacuum ultraviolet 

Copyright information

© Pleiades Publishing, Ltd. 2012

Authors and Affiliations

  • N. Hansen
    • 1
  • J. A. Miller
    • 2
  • S. J. Klippenstein
    • 2
  • P. R. Westmoreland
    • 3
  • K. Kohse-Höinghaus
    • 4
  1. 1.Combustion Research FacilitySandia National LaboratoriesLivermoreUSA
  2. 2.Chemical Sciences and Engineering DivisionArgonne National LaboratoryArgonneUSA
  3. 3.Department of Chemical and Biomolecular EngineeringNorth Carolina State UniversityRaleighUSA
  4. 4.Department of ChemistryBielefeld UniversityBielefeldGermany