Publications

Tran, Luc Sy; Carstensen, Hans-Heinrich; Foo, Kae Ken; Lamoureux, Nathalie; Gosselin, Sylvie; Gasnot, Laurent; El-Bakali, Abderrahman; Desgroux, Pascale

Experimental and modeling study of the high-temperature combustion chemistry of tetrahydrofurfuryl alcohol Journal Article

In: Proceedings of the Combustion Institute, vol. 38, no. 1, pp. 631-640, 0000, ISSN: 15407489.

Abstract | Links | BibTeX

@article{Tran2020,

title = {Experimental and modeling study of the high-temperature combustion chemistry of tetrahydrofurfuryl alcohol},

author = {Luc Sy Tran and Hans-Heinrich Carstensen and Kae Ken Foo and Nathalie Lamoureux and Sylvie Gosselin and Laurent Gasnot and Abderrahman El-Bakali and Pascale Desgroux},

doi = {10.1016/j.proci.2020.07.057},

issn = {15407489},

urldate = {2020-09-01},

journal = {Proceedings of the Combustion Institute},

volume = {38},

number = {1},

pages = {631-640},

publisher = {Elsevier Ltd},

abstract = {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 $sim$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 $beta$-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.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

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 $sim$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 $beta$-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.

Mergulhão, Carolina S; Carstensen, Hans-Heinrich; Song, Hwasup; Wagnon, Scott W; Pitz, William J; Vanhove, Guillaume

Probing the antiknock effect of anisole through an ignition, speciation and modeling study of its blends with isooctane Journal Article

In: Proceedings of the Combustion Institute, vol. 38, no. 1, pp. 739-748, 0000, ISSN: 15407489.

Abstract | Links | BibTeX

@article{Mergulhao2020,

title = {Probing the antiknock effect of anisole through an ignition, speciation and modeling study of its blends with isooctane},

author = {Carolina S Mergulhão and Hans-Heinrich Carstensen and Hwasup Song and Scott W Wagnon and William J Pitz and Guillaume Vanhove},

doi = {10.1016/j.proci.2020.08.013},

issn = {15407489},

urldate = {2020-10-01},

journal = {Proceedings of the Combustion Institute},

volume = {38},

number = {1},

pages = {739-748},

publisher = {Elsevier Ltd},

abstract = {In order to unravel the reaction pathways relevant to anisole co-oxidation within a fuel blend, a detailed study of isooctane/anisole blends was performed with the ULille RCM. Ignition delays as well as mole fraction profiles were measured during a two-stage ignition delay using sampling and GC techniques. These results are used to validate a kinetic model developed from ab initio calculations for the most relevant rate constants which included H-atom abstraction reactions from anisole, and reactions on the potential energy surfaces of methoxyphenyl + O2 and anisyl + O2. Pressure dependent rate constants were computed for the methoxyphenyl + O2 and anisyl + O2 reactive systems using master equation code analysis. The new kinetic model shows good agreement with the experimental data. Dual brute-force sensitivity analysis was performed, on both first- and second-stages of ignition, allowing the identification of the most important reactions in the prediction of both ignition delays. It was observed that while pure anisole does not show NTC behavior, a 60/40 isooctane/anisole blend displays such behavior, as well as two-stage ignition. This suggests anisole addition may not be as beneficial to knock resistance as expected from its high octane number. The kinetic modeling results demonstrate the importance of H-abstraction reactions both from the methoxy group and from the aryl ring in ortho-position and the addition of the resultant radicals to O2, mostly leading to the formation of polar or non-aromatic products.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

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