An experimental and kinetic modeling study of the pyrolysis and oxidation of n-C3C5 aldehydes in shock tubes

Pelucchi, Matteo; Somers, Kieran P.; Yasunaga, Kōjirō; Burke, Ultan; Frassoldati, Alessio; Ranzi, E.; Curran, Henry J.; Faravelli, Tiziano

doi:10.1016/j.combustflame.2014.07.027

Cited by 58 publications

(80 citation statements)

References 100 publications

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“…The computationally efficient QRRK/MSC method is employed here since good agreement has previously been obtained between this method and the more precise RiceRamsperger-Kassel-Marcus/Master Equation (RRKM/ME) approach for alkane decomposition [42]. The…”

Section: High Temperature Mechanismmentioning

confidence: 99%

An experimental and kinetic modeling study of n -hexane oxidation

Zhang

Banyon

Togbé

et al. 2015

Combustion and Flame

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126

101

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Section: High Temperature Mechanismmentioning

confidence: 99%

An experimental and kinetic modeling study of n -hexane oxidation

Zhang

Banyon

Togbé

et al. 2015

Combustion and Flame

Self Cite

126

101

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“…The activation energy of the reaction of α-scission of the hexanoyl radical was increased from 17.2 to 20 kcal.mol −1 to obtain a better agreement between computed and experimental data. Note that the kinetic constant proposed in [8] for the α-scission was tested but appeared to be too fast. The model described in this paper contains 482 species involved in 2590 reactions.…”

Section: Modelingmentioning

confidence: 99%

“…5 ). Kinetic constants for H-atom abstractions by OH and HO 2 are those from Exgas except for the specific H-atoms of the aldehyde group and those in the beta position which were taken from the study by Pelucchi et al [8] . A comparison of Exgas kinetic data with literature ones is given in Supplementary Material.…”

Section: Modelingmentioning

confidence: 99%

“…A literature review shows that the studies of the oxidation and pyrolysis of propanal, n -butanal and n -pentanal were mainly performed using shock tubes [4][5][6][7][8] or burners [9] in the high temperature region. To our knowledge, the only lowtemperature oxidation experiments were carried out by Veloo et al in a flow tube [10,11] over the temperature range 500-1200 K. The species investigated were propanal, n -and iso -butanal.…”

Section: Introductionmentioning

confidence: 99%

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A study of the low-temperature oxidation of a long chain aldehyde: n-hexanal

Rodriguez

Herbinet

Battin‐Leclerc

2017

Proceedings of the Combustion Institute

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Large aldehydes are important species among the oxygenated products formed during the oxidation of fuels (e.g. alkanes or alkenes) and biofuels (e.g. long chain alcohols), but their oxidation chemistry has been scarcely studied up to now. In this work, a study of the oxidation of hexanal has been performed in a jetstirred reactor over the temperature range 475-1100 K, at a residence time of 2 s, a pressure of 106.7 kPa, an inlet fuel mole fraction of 0.005 and at three equivalence ratios (0.25, 1 and 2). Reaction products were quantified using two analytical methods: gas chromatography and cw -cavity ring-down spectroscopy. In addition to species usually measured during oxidation study (such as CO, CO 2 , water, H 2 O 2 and C 1 -C 3 olefins, aldehydes and ketones), specific low temperature oxidation species were also observed: C 6 species, such as δ-and γ -caprolactones and hexanoic acid, but also C 5 species, such as 2-methyl-tetrahydrofuran and pentanal which are typical reaction products detected during the oxidation of n -pentane. A detailed kinetic model has been developed using an automatic generation software. This model was used to highlight the specificities of the oxidation chemistry of long chain aldehydes and to understand the formation routes of the C 5 and C 6 lowtemperature oxidation products. Simulations indicate that the low energy of the aldehyde C -H bond has a significant effect on the fuel reactivity and on the distribution of reaction products.

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“…Note that, with the help of the work of Pelucchi et al [46] on aldehydes, the reactions consuming octanal were considered in greater details than for octanone. As only few information was available on the kinetics of reactions consuming ketones [47], the lumped ketone consumption submechanism generated by EXGAS was kept.…”

Section: Products With a Carbonyl Functionmentioning

confidence: 99%

Experimental and modeling study of 1-octene jet-stirred reactor oxidation

Meng

Herbinet

Wang

et al. 2017

Fuel

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Highlights• Experimental study of the oxidation of 1-octene in a jet-stirred reactor (500-1100 K).• Detailed speciation of obtained products.• A new detailed kinetic model developed for 1-octene oxidation.• Computed kinetic analyses highlighting the specific pathways for large alkene oxidation. AbstractThe oxidation of 1-octene has been studied in a jet-stirred reactor for temperatures from 500 to 1100 K, at atmospheric pressure, with dilute mixtures of equivalence ratios of 0.25, 0.5, 1.0, and 2.0 in helium. The initial fuel mole fraction was set as 0.005. Product formation has been investigated using gas chromatography. In addition to usual C0-C4 oxidation products, the produced mole fractions of 1,4-pentadiene, cyclohexene, ethylcyclohexene, C5-C8 aldehydes, 2-octanone, octenal, hexyl-oxirane, and 2-propyl,5-hydroxytetrahydrofuran have been quantified. Following the same kinetic rules as in a model recently developed for 1-hexene, a new model has been written for 1-octene oxidation. This new model allows an acceptable prediction of most of the newly obtained experimental results, as well as of previous literature ones. The most important deviations were encountered for aldehydes, ketones and cyclic alkenes indicating missing reaction pathways for these compounds.

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An experimental and kinetic modeling study of the pyrolysis and oxidation of n-C3C5 aldehydes in shock tubes

Cited by 58 publications

References 100 publications

An experimental and kinetic modeling study of n -hexane oxidation

An experimental and kinetic modeling study of n -hexane oxidation

A study of the low-temperature oxidation of a long chain aldehyde: n-hexanal

Experimental and modeling study of 1-octene jet-stirred reactor oxidation

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