Experimental and modeling study of the oxidation of isobutene

Bauge, J. C.; Battin‐Leclerc, Frédérique; Baronnet, F.

doi:10.1002/(sici)1097-4601(1998)30:9<629::aid-kin4>3.0.co;2-u

Cited by 25 publications

(40 citation statements)

References 21 publications

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“…[8][9][10][11][12][13] These studies have focused on elucidating the mechanisms for the oxidation and pyrolysis of isobutene. An issue arising from this body of work is the identity of the products arising from the unimolecular decay of isobutene.…”

Section: Introductionsupporting

confidence: 59%

Photodissociation of isobutene at 193 nm

Just

Negru

Park

et al. 2012

Phys. Chem. Chem. Phys.

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The collisionless photodissociation dynamics of isobutene (i-C 4 H 8 ) at 193 nm via photofragment translational spectroscopy are reported. Two major photodissociation channels were identified: H + C 4 H 7 and CH 3 + CH 3 CCH 2 . Translational energy distributions indicate that both channels result from statistical decay on the ground state surface. Although the CH 3 loss channel lies 13 kcal mol À1 higher in energy, the CH 3 : H branching ratio was found to be 1.7 (5), in reasonable agreement with RRKM calculations.

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Section: Introductionsupporting

confidence: 59%

Photodissociation of isobutene at 193 nm

Just

Negru

Park

et al. 2012

Phys. Chem. Chem. Phys.

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“…Addition of hydroperoxy radical to isobutene leads to 2,2-dimethyloxirane and hydroxyl [53,75]. The major consumption path of 2,2-dimethyloxirane is unimolecular decomposition to 2-methyl-propanal.…”

Section: Reaction Path Analysismentioning

confidence: 93%

“…The latter molecules are known products of isobutene oxidation [53,75] and motivates the inclusion of the low-temperature oxidation chemistry of this molecule into the current kinetic model.…”

Section: Experimental Datamentioning

confidence: 99%

Understanding the reactivity of unsaturated alcohols: Experimental and kinetic modeling study of the pyrolysis and oxidation of 3-methyl-2-butenol and 3-methyl-3-butenol

Bruycker

Herbinet

Carstensen

et al. 2016

Combustion and Flame

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. Understanding the reactivity of unsaturated alcohols: Experimental and kinetic modeling study of the pyrolysis and oxidation of 3-methyl-2-butenol and 3-methyl-3-butenol. Combustion and Flame, Elsevier, 2016, 171, pp.237-251. 1 Understanding the reactivity of unsaturated alcohols: Experimental and kinetic modeling study of the pyrolysis and oxidation of 3-methyl-2-butenol and 3-methyl-3-butenol AbstractThe reactivity of unsaturated alcohols with a C=C double bond in the β-and γ-positions to the hydroxyl group is not well established. The pyrolysis and oxidation of two such unsaturated alcohols have been studied, i.e. 3-methyl-2-butenol (prenol) and 3-methyl-3-butenol (isoprenol). Experiments at three equivalence ratios, i.e. φ = 0.5, φ = 1.0 and φ = ∞ (pyrolysis), were performed using an isothermal jet-stirred quartz reactor at temperatures ranging from 500 to 1100 K, a pressure of 0.107 MPa and a residence time of 2 s. The reactant and product concentrations were quantified using gas chromatography. A kinetic model has been developed using the automatic network generation tool "Genesys". Several important rate coefficients are obtained from new quantum chemical calculations. Overall, there is a good agreement between model calculated mole fraction profiles and experimental data. Reaction path analysis reveals that isoprenol consumption is dominated by a unimolecular reaction to formaldehyde and isobutene. At the applied operating conditions, the equivalence ratio has no effect on the isoprenol conversion profile. Pyrolysis and oxidation of prenol is dominated by radical chemistry, with hydrogen abstractions from prenol forming resonantly stabilized radicals as dominating conversion path. Oxidation and decomposition of the resulting radicals are predicted to form 3-methyl-2-butenal and 2-methyl-1,3-butadiene, which have been detected as important products in the reactor effluent.

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“…Two mechanisms have been proposed by Dagaut and Cathonnet [195] and by Baugé et al [196] to model the oxidation of iso-butene in jet stirred reactors. But, while they aimed at modelling results below 900 K, these two mechanisms considered only high temperature reactions.…”

Section: Table 11mentioning

confidence: 99%

“…In the case of the additions of •HO 2 radicals, the direct formation of oxiranes and •OH radicals has been considered, while in the case of the addition of •H atoms and •OH and •CH 3 radicals the formation of the two adducts has been taken into account. Several studies [192,[195][196]212] have indicated that when temperature increases the adduct cannot be stabilized, but breaks down into decomposition products. A direct addition/decomposition leading to aldehydes (e.g.…”

Section: 4/ Elementary Steps and Associated Rate Constants Specificmentioning

confidence: 99%