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Comparative experimental and modeling study of the low- to moderate-temperature oxidation chemistry of 2,5-dimethylfuran, 2-methylfuran, and furan

(2017) COMBUSTION AND FLAME. 181. p.251-269
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Abstract
The reaction chemistry of furanic fuels, proposed as next-generation bio-derived fuels, has been a target of recent studies. However, quantitative intermediate species profiles at low- to moderate-temperature (LMT) conditions remain scarce. The present paper reports the first systematic full speciation dataset in the temperature range 730–1170 K for three furanic fuels, 2,5-dimethylfuran (DMF), 2-methylfuran (MF), and furan, measured for different equivalence ratios under near-identical LMT conditions in a flow reactor at 1 bar. More than 35 species including reactants, intermediate species, and products were analyzed using electron ionization (EI) molecular-beam mass spectrometry (MBMS). These experimental results provided motivation to extend a previous single joint mechanism for the three furanic fuels, developed for the high-temperature regime in low-pressure premixed flames, to include the LMT oxidation chemistry. A decisive difference of the present mechanism versus all previously reported models is a more complete description of fuel radical reactions for LMT oxidation, obtained from theoretical calculations of thermodynamic properties and rate constants. The experimentally observed differences in fuel conversion behavior and species distribution between the three fuels have been compared to model predictions using the newly extended mechanism. The dependence of fuel conversion on equivalence ratio decreases significantly from DMF to furan, a behavior consistent with the different number of lateral methyl groups in the fuel structure. All three furanic fuels, especially DMF, produce several highly toxic oxygenated species including acrolein, methyl vinyl ketone, furfural, and phenol. These toxic species were found to be products of the primary reactions of these fuels, and these undesirable trends could be explained satisfactorily by the present model, pointing to some caution with regard to the potential emission spectra under LMT conditions.
Keywords
BEAM MASS-SPECTROMETRY, POLYCYCLIC AROMATIC-HYDROCARBONS, IGNITION DELAY TIMES, COMPLETE BASIS-SET, COMBUSTION CHEMISTRY, GAS-CHROMATOGRAPHY, FLAME STRUCTURE, KINETIC-ANALYSIS, DIMETHYL ETHER, DIESEL-ENGINE

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Citation

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Chicago
Tran, Luc-Sy, Hans-Heinrich Carstensen, Christian Hemken, Frédérique Battin-Leclerc, and Katharina Kohse-Höinghaus a. 2017. “Comparative Experimental and Modeling Study of the Low- to Moderate-temperature Oxidation Chemistry of 2,5-dimethylfuran, 2-methylfuran, and Furan.” Combustion and Flame 181: 251–269.
APA
Tran, L.-S., Carstensen, H.-H., Hemken, C., Battin-Leclerc, F., & Kohse-Höinghaus a, K. (2017). Comparative experimental and modeling study of the low- to moderate-temperature oxidation chemistry of 2,5-dimethylfuran, 2-methylfuran, and furan. COMBUSTION AND FLAME, 181, 251–269.
Vancouver
1.
Tran L-S, Carstensen H-H, Hemken C, Battin-Leclerc F, Kohse-Höinghaus a K. Comparative experimental and modeling study of the low- to moderate-temperature oxidation chemistry of 2,5-dimethylfuran, 2-methylfuran, and furan. COMBUSTION AND FLAME. 2017;181:251–69.
MLA
Tran, Luc-Sy et al. “Comparative Experimental and Modeling Study of the Low- to Moderate-temperature Oxidation Chemistry of 2,5-dimethylfuran, 2-methylfuran, and Furan.” COMBUSTION AND FLAME 181 (2017): 251–269. Print.
@article{8536616,
  abstract     = {The reaction chemistry of furanic fuels, proposed as next-generation bio-derived fuels, has been a target of recent studies. However, quantitative intermediate species profiles at low- to moderate-temperature (LMT) conditions remain scarce. The present paper reports the first systematic full speciation dataset in the temperature range 730–1170 K for three furanic fuels, 2,5-dimethylfuran (DMF), 2-methylfuran (MF), and furan, measured for different equivalence ratios under near-identical LMT conditions in a flow reactor at 1 bar. More than 35 species including reactants, intermediate species, and products were analyzed using electron ionization (EI) molecular-beam mass spectrometry (MBMS). These experimental results provided motivation to extend a previous single joint mechanism for the three furanic fuels, developed for the high-temperature regime in low-pressure premixed flames, to include the LMT oxidation chemistry.
A decisive difference of the present mechanism versus all previously reported models is a more complete description of fuel radical reactions for LMT oxidation, obtained from theoretical calculations of thermodynamic properties and rate constants.
The experimentally observed differences in fuel conversion behavior and species distribution between the three fuels have been compared to model predictions using the newly extended mechanism. The dependence of fuel conversion on equivalence ratio decreases significantly from DMF to furan, a behavior consistent with the different number of lateral methyl groups in the fuel structure. All three furanic fuels, especially DMF, produce several highly toxic oxygenated species including acrolein, methyl vinyl ketone, furfural, and phenol. These toxic species were found to be products of the primary reactions of these
fuels, and these undesirable trends could be explained satisfactorily by the present model, pointing to
some caution with regard to the potential emission spectra under LMT conditions.},
  author       = {Tran, Luc-Sy and Carstensen, Hans-Heinrich and Hemken, Christian and Battin-Leclerc, Frédérique and Kohse-Höinghaus a, Katharina},
  issn         = {0010-2180},
  journal      = {COMBUSTION AND FLAME},
  keywords     = {BEAM MASS-SPECTROMETRY,POLYCYCLIC AROMATIC-HYDROCARBONS,IGNITION DELAY TIMES,COMPLETE BASIS-SET,COMBUSTION CHEMISTRY,GAS-CHROMATOGRAPHY,FLAME STRUCTURE,KINETIC-ANALYSIS,DIMETHYL ETHER,DIESEL-ENGINE},
  language     = {eng},
  pages        = {251--269},
  title        = {Comparative experimental and modeling study of the low- to moderate-temperature oxidation chemistry of 2,5-dimethylfuran, 2-methylfuran, and furan},
  url          = {http://dx.doi.org/10.1016/j.combustflame.2017.03.030},
  volume       = {181},
  year         = {2017},
}

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