Experimental and modeling study of the ...
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Title :
Experimental and modeling study of the high temperature combustion chemistry of tetrahydrofurfuryl alcohol
Author(s) :
Tran, Luc-Sy [Auteur]
Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
CARSTENSEN, HANS-HEINRICH [Auteur]
Universidad de Zaragoza = University of Zaragoza [Saragossa University] = Université de Saragosse
Foo, Kae-Ken [Auteur]
Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
Lamoureux, Nathalie [Auteur]
Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
Gosselin, Sylvie [Auteur]
Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
Gasnot, Laurent [Auteur]
Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
El Bakali, Abderrahman [Auteur]
Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
Desgroux, Pascale [Auteur]
Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522

Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
CARSTENSEN, HANS-HEINRICH [Auteur]
Universidad de Zaragoza = University of Zaragoza [Saragossa University] = Université de Saragosse
Foo, Kae-Ken [Auteur]
Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
Lamoureux, Nathalie [Auteur]

Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
Gosselin, Sylvie [Auteur]

Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
Gasnot, Laurent [Auteur]

Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
El Bakali, Abderrahman [Auteur]

Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
Desgroux, Pascale [Auteur]

Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
Conference title :
38th International Symposium on Combustion
Conference organizers(s) :
The combustion Institute
City :
Adelaide (en ligne)
Country :
Australie
Start date of the conference :
2021-01-24
HAL domain(s) :
Sciences de l'ingénieur [physics]
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Chimie/Chimie théorique et/ou physique
English abstract : [en]
Lignocellulosic tetrahydrofuranic (THF) biofuels have been identified as promising fuel candidates for spark-ignition (SI) engines. To support the potential use as transportation biofuels, fundamental studies of their ...
Show more >Lignocellulosic tetrahydrofuranic (THF) biofuels have been identified as promising fuel candidates for spark-ignition (SI) engines. To support the potential use as transportation biofuels, fundamental studies of their combustion and emission behavior are highly important. In the present study, the high-temperature (HT) combustion chemistry of tetrahydrofurfuryl alcohol (THFA), a THF based biofuel, was investigated using a comprehensive experimental and numerical approach. Representative chemical species profiles in a stoichiometric premixed methane flame doped with ~20% (molar) THFA at 5.3 kPa were measured using online gas chromatography. The flame temperature was obtained by NO laser-induced fluorescence (LIF) thermometry. More than 40 chemical products were identified and quantified. Many of them such as ethylene, formaldehyde, acrolein, allyl alcohol, 2,3-dihydrofuran, 3,4-dihydropyran, 4-pentenal, and tetrahydrofuran-2-carbaldehyde are fuel-specific decomposition products formed in rather high concentrations. In the numerical part, as a complement to kinetic modeling, high-level theoretical calculations were performed to identify plausible reaction pathways that lead to the observed products. Furthermore, the rate coefficients of important reactions and the thermochemical properties of the related species were calculated. A detailed kinetic model for high-temperature combustion of THFA was developed, which reasonably predicts the experimental data. Subsequent rate analysis showed that THFA is mainly consumed by H-abstraction reactions yielding several fuel radicals that in turn undergo either β-scission reactions or intramolecular radical addition that effectively leads to ring enlargement. The importance of specific reaction channels generally correlates with bond dissociation energies. Along THFA reaction routes, the derived species with cis configuration were found to be thermodynamically more stable than their corresponding trans configuration, which differs from usual observations for hydrocarbons.Show less >
Show more >Lignocellulosic tetrahydrofuranic (THF) biofuels have been identified as promising fuel candidates for spark-ignition (SI) engines. To support the potential use as transportation biofuels, fundamental studies of their combustion and emission behavior are highly important. In the present study, the high-temperature (HT) combustion chemistry of tetrahydrofurfuryl alcohol (THFA), a THF based biofuel, was investigated using a comprehensive experimental and numerical approach. Representative chemical species profiles in a stoichiometric premixed methane flame doped with ~20% (molar) THFA at 5.3 kPa were measured using online gas chromatography. The flame temperature was obtained by NO laser-induced fluorescence (LIF) thermometry. More than 40 chemical products were identified and quantified. Many of them such as ethylene, formaldehyde, acrolein, allyl alcohol, 2,3-dihydrofuran, 3,4-dihydropyran, 4-pentenal, and tetrahydrofuran-2-carbaldehyde are fuel-specific decomposition products formed in rather high concentrations. In the numerical part, as a complement to kinetic modeling, high-level theoretical calculations were performed to identify plausible reaction pathways that lead to the observed products. Furthermore, the rate coefficients of important reactions and the thermochemical properties of the related species were calculated. A detailed kinetic model for high-temperature combustion of THFA was developed, which reasonably predicts the experimental data. Subsequent rate analysis showed that THFA is mainly consumed by H-abstraction reactions yielding several fuel radicals that in turn undergo either β-scission reactions or intramolecular radical addition that effectively leads to ring enlargement. The importance of specific reaction channels generally correlates with bond dissociation energies. Along THFA reaction routes, the derived species with cis configuration were found to be thermodynamically more stable than their corresponding trans configuration, which differs from usual observations for hydrocarbons.Show less >
Language :
Anglais
Peer reviewed article :
Non
Audience :
Internationale
Popular science :
Non
Administrative institution(s) :
Université de Lille
CNRS
CNRS
Research team(s) :
PhysicoChimie de la Combustion (PC2)
Submission date :
2021-11-03T13:30:28Z
2021-11-04T09:03:49Z
2021-11-04T09:03:49Z
Annexes
- Experimental and modeling study of the high-temperature combustion chemistry of tetrahydrofurfuryl alcohol
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