New experimental evidence and modeling study of the ethylbenzene oxidation

Husson, Benoît; Ferrari, Maude; Herbinet, Olivier; Ahmed, Shariq; Glaude, Pierre‐Alexandre; Battin‐Leclerc, Frédérique

doi:10.1016/j.proci.2012.06.002

Cited by 49 publications

(49 citation statements)

References 33 publications

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“…A detailed kinetic mechanism for the thermal decomposition and oxidation of guaiacol has been developed based on the previous model of reaction of anisole 13 , which includes reactions of aromatics as core mechanism 41,42 groups, ipso addition, and free radical isomerizations, decompositions and combinations. These primary reactions are listed in Table 2.…”

Section: Kinetic Modelingmentioning

confidence: 99%

Kinetic Study of the Pyrolysis and Oxidation of Guaiacol

et al. 2018

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Guaiacol or 2-methoxy phenol is one of the main primary tars produced during lignin pyrolysis. Tar conversion in the gas phase influences the production of gaseous and condensable products, and is also responsible for PAH and soot formation during biomass and bio-oil gasification or combustion. Guaiacol pyrolysis and oxidation under stoichiometric conditions were studied in a jet stirred reactor between 623 and 923 K for a residence time of 2 s and under a pressure of 800 Torr (106.7 kPa). Speciation was obtained thanks to online gas chromatography using flame ionization detection and mass spectrometry and allowed the quantification of 22 species in pyrolysis and 42 species in oxidation. Decomposition of guaiacol starts at 650 K, and a conversion degree of 50% is obtained at about 785 K in pyrolysis and 765 K in oxidation. The main products of reaction are pyrocatechol o-HOCHOH, o-hydroxybenzaldehyde, methylcatechols, and light products, such as methane, carbon monoxide, ethylene, and hydrogen. A detailed kinetic model based on a combustion model for light aromatics and anisole has been extended to guaiacol. Thermochemical data of guaiacol and main products were calculated theoretically at the CBS-QB3 level of theory. The model predicts well the conversion of guaiacol and the formation of the main products. Guaiacol decomposes mainly through a unimolecular O-C bond breaking to hydroxy phenoxy and methyl radicals in both pyrolysis and oxidation, but H atom abstractions are also of importance in the low temperature range of the study. The unimolecular mechanism leads mainly to pyrocatechol and methylcatechols, whereas the chain radical mechanism is responsible for the formation of hydroxybenzaldehyde. As for anisole but in a much lower extent, an early formation of benzene and soot precursors is observed.

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Section: Kinetic Modelingmentioning

confidence: 99%

Kinetic Study of the Pyrolysis and Oxidation of Guaiacol

et al. 2018

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“…The single kinetic model developed for the combustion of furan, MF, and DMF that has been presented in the work by [4,5,16,22], has been extended to include more details about the reactions of C 8 aromatics based on the work of Husson et al [23] on ethylbenzene, and to consider the formation of PAH up to C 16 by adding parts of the mechanisms proposed for indane by Pousse et al [21] and for heavier species by Slavinskaya and Frank [18]. To keep its internal consistency, we have used this last mechanism without any change.…”

Section: Modelingmentioning

confidence: 99%

Influence of substituted furans on the formation of Polycyclic Aromatic Hydrocarbons in flames

Tran

Sirjean

Glaude

et al. 2015

Proceedings of the Combustion Institute

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International audienceThe structure of low-pressure (40 kPa) rich laminar premixed flames of two potential new biofuels, 2,5-dimethylfuran (DMF) and 2-methylfuran (MF), has been investigated using gas chromatography after sampling by a sonic probe. This work follows a study of the same flames made using electron-ionization molecular-beam mass spectrometry (EI-MBMS). Temperature profiles have been measured using a thermocouple with and without the probe and compared with those obtained during EI-MBMS experiments, showing the important influence of the probe geometry. The mole fraction profiles above the burner of numerous products and intermediates (31 for MF, 40 for DMF) have been quantified, including all the isomers which were globalized during EI-MBMS experiments, as well as some heavier aromatic products such as ethylbenzene and styrene. The profiles of these aromatics confirmed their significantly enhanced formation in the case of DMF compared to MF, which was already shown in the previous study. The model of the oxidation of these two substituted furans have been up-dated to include new reactions for the formation of C-8 aromatics, as well as reactions proposed in literature for large Polycyclic Aromatic Hydrocarbons (PAH) formation. Simulations show a significant enhancement effect on the formation of PAH, such as pyrene or phenanthrene: their maximum mole fractions are increased by a factor of more than 400 in the DMF flame compared to that of MF, while it is only a factor 3 in the case of benzene. Simulations show that PAH mole fractions are also slightly larger in the DMF flame than in a flame of a gasoline surrogate containing toluene as an octane improver under the same conditions. However the PAH mole fractions in the DMF flame are significantly lower than in a flame of pure toluene, showing that this biofuel could be an interesting octane improver in replacement of aromatics

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“…The influence of equivalence ratio on ethylbenzene and n-butylbenzene JSR oxidation was already described in details (Husson et al, 2012a andHusson et al, 2013). An excel file providing the experimental mole fractions of all the products analyzed during the oxidation of n-hexylbenzene is given as supplementary material.…”

Section: Influence Of the Length Of The Alkyl Chain On Alkylbenzene Omentioning

confidence: 99%

“…Note that only products measured for the three reactants are displayed in Figure 2, but as shown in (Husson et al, 2012a andHusson et al, 2013), oxygenated aromatic products common to and (phenol, benzaldehyde, benzofuran, benzeneacetaldehyde, acetophenone, cresols) and aromatic hydrocarbons specific to (1-propenylbenzene, 1-, 2-, 3-butenylbenzenes, indane, indene, tetralin, 1,4-dihydronaphthalene, naphthalene) were also quantified. and product mole fractions with temperature (inlet fuel carbon content constant: .…”

Section: Influence Of the Length Of The Alkyl Chain On Alkylbenzene Omentioning

confidence: 99%

Comparison study of the gas-phase oxidation of alkylbenzenes and alkylcyclohexanes

Herbinet

Husson

Gall

et al. 2015

Chemical Engineering Science

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International audienceThe goal of this paper is to present new experimental results obtained during the study of the gas phase oxidation of ethyl-benzene, n-hexyl-benzene, ethyl-cyclohexane and n-butyl-cyclohexane which belongs to two molecule families present in diesel fuels: alkylbenzenes and alkylcyclohexanes. Experiments were carried out in a jet-stirred reactor over the temperature range 550–1100 K. The new results have been compared with existing literature data obtained for alkylbenzenes and alkylcyclohexanes with alkyl chains of different size to highlight the influence of the chain size on the reactivity. The comparison showed that both alkylcyclohexanes exhibit reactivity at both low-and high-temperatures such as cyclohexane and that the reactivity was similar whatever the size of the alkyl chain. For the three compared alkylbenzenes, important differences were observed in the reactivity at low-temperature: ethylbenzene started to react only above 750 K, while other compounds reacted from 550 K. The comparison also showed that alkylbenzenes were less reactive than their alkylcyclohexane homologs and that the production of aromatic compounds known to promote soot formation was also significantly larger for alkylbenzenes. This paper also presents the effect of the equivalence ratio and pressure on the reaction kinetics. In a general manner, a decrease of the fuel/air ratio significantly increased the reactivity and the carbon monoxide selectivity below 800 K, but decreased the selectivity of heavy oxygenated products, the atmospheric degradation of which can be a source of toxic oxygenated products. This decrease had a more limited effect on the reactivity at higher temperatures but disfavored the production of unburned species (oxygenated species like acetaldehyde and unsaturated hydrocarbons which are known to be soot precursors). A pressure increase from 1 to 10 bar enhanced the reactivity of all these hydrocarbons over the full studied temperature range, with a start of the reaction at lower temperatures. A larger production of toxic oxygenated products was observed with increasing pressures, while low pressures promoted the formation of soot precursors. Alkylbenzene results were generally well reproduced by simulations using literature models

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New experimental evidence and modeling study of the ethylbenzene oxidation

Cited by 49 publications

References 33 publications

Kinetic Study of the Pyrolysis and Oxidation of Guaiacol

Kinetic Study of the Pyrolysis and Oxidation of Guaiacol

Influence of substituted furans on the formation of Polycyclic Aromatic Hydrocarbons in flames

Comparison study of the gas-phase oxidation of alkylbenzenes and alkylcyclohexanes

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