Speciation of the reaction intermediates from n-dodecane oxidation in the low temperature regime

Kurman, Matthew S.; Natelson, Robert H.; Cernansky, Nicholas P.; Miller, David L.

doi:10.1016/j.proci.2010.05.038

Cited by 41 publications

(18 citation statements)

References 31 publications

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“…These species are organic acids: acetic and propanoic acids ( Figure 5), C 7 species with two carbonyl functions (or diones): 2,4-heptadione and 3,5-heptadione ( Figure 10), dihydro-5-methyl-2(3H)-furanone, and a species which could be tetrahydro-5-methyl-2-furanmethanol ( Figure 8). Note that Kurman et al [47] also observed the formation of dihydro-5-methyl-2(3H)-furanone in the low temperature oxidation of n-dodecane. The formation of 3-heptene was expected [16] but this species was not observed; the corresponding peak is likely to be masked by another larger one (e.g., the peak of n-heptane).…”

Section: Analyses Using Gas Chromatography (Nancy)mentioning

confidence: 94%

Experimental and modeling investigation of the low-temperature oxidation of n-heptane

Herbinet

Husson

Serinyel

et al. 2012

Combustion and Flame

174

240

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The low-temperature oxidation of n-heptane, one of the reference species for the octane rating of gasoline, was investigated using a jet-stirred reactor and two methods of analysis: gas chromatography and synchrotron vacuum ultra-violet photo-ionization mass spectrometry (SVUV-PIMS) with direct sampling through a molecular jet. The second method allowed the identification of products, such as molecules with hydroperoxy functions, which are not stable enough to be detected using gas chromatography. Mole fractions of the reactants and reaction products were measured as a function of temperature (500-1100K), at a residence time of 2s, at a pressure of 800 torr (1.06 bar) and at stoichiometric conditions. The fuel was diluted in an inert gas (fuel inlet mole fraction of 0.005). Attention was paid to the formation of reaction products involved in the low temperature oxidation of n-heptane, such as olefins, cyclic ethers, aldehydes, ketones, species with two carbonyl groups (diones) and ketohydroperoxides. Diones and ketohydroperoxides are important intermediates in the low temperature oxidation of n-alkanes but their formation have rarely been reported. Significant amounts of organic acids (acetic and propanoic acids) were also observed at low temperature. The comparison of experimental data and profiles computed using an automatically generated detailed kinetic model is overall satisfactory. A route for the formation of acetic and propanoic acids was proposed. Quantum calculations were performed to refine the consumption routes of ketohydroperoxides towards diones.

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Section: Analyses Using Gas Chromatography (Nancy)mentioning

confidence: 94%

Experimental and modeling investigation of the low-temperature oxidation of n-heptane

Herbinet

Husson

Serinyel

et al. 2012

Combustion and Flame

174

240

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“…This method for detecting formaldehyde has yielded good results in JSR studies of FAME [2,5,10,11]. However, extractive sampling measurements in flames [2,5,35,36] have yielded similar discrepancies between measured and predicted formaldehyde, and it was suggested in [36] that formaldehyde may be lost due to polymerization in the sampling lines.…”

Section: Oxygenated Speciesmentioning

confidence: 98%

An experimental and kinetic modeling study of methyl decanoate combustion

Sarathy

Thomson

Pitz

et al. 2011

Proceedings of the Combustion Institute

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Biodiesel is a mixture of long chain fatty acid methyl esters derived from fats and oils. This research study presents opposed-flow diffusion flame data for one large fatty acid methyl ester, methyl decanoate, and uses the experiments to validate an improved skeletal mechanism consisting of 648 species and 2998 reactions. The results indicate that methyl decanoate is consumed via abstraction of hydrogen atoms to produce fuel radicals, which lead to the production of alkenes. The ester moiety in methyl decanoate leads to the formation of low molecular weight oxygenated compounds such as carbon monoxide, formaldehyde, and ketene.

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“…For the detailed study of n-alkane oxidation at both high and low temperatures, a variety of canonical experiments are traditionally called upon to validate chemical kinetic models. Flow reactors [33][34][35][36][37] and jet-stirred reactors [38][39][40][41][42][43][44] are commonly used for steady-state measurements of species concentrations, while shock tubes [40,[44][45][46][47][48][49][50][51] and rapid compression machines [33,[52][53][54] provide valuable ignition data as well as time-resolved speciation measurements. A great advantage of these types of experiments is that they can often be modeled under simple zero-dimensional and adiabatic assumptions.…”

Section: Introductionmentioning

confidence: 99%

Study of the low-temperature reactivity of large n-alkanes through cool diffusion flame extinction

Reuter

Lee

Won

et al. 2017

Combustion and Flame

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The low-temperature oxidation of hydrocarbon fuels has received increasing attention as advanced engines seek to operate in less conventional combustion regimes. Large n-alkanes are a notable component of many real transportation fuels and possess strong reactivity in this important low-temperature range. These n-alkanes have been studied extensively in various canonical kinetic experiments but seldom in systems with strong coupling between lowtemperature chemistry, transport, and heat release. To address this issue, the present study investigates self-sustaining n-alkane cool diffusion flames in a counterflow burner. The extinction limits of both hot diffusion flames and cool diffusion flames are measured at atmospheric pressure for a range of n-alkanes from n-heptane to n-tetradecane. It is observed that while these fuels behave similarly for hot flames, the larger n-alkanes are substantially more reactive in the low-temperature cool flame regime. Moreover, ozone addition strongly enhances the low-temperature chemistry to the point where the differences in fuel reactivity are nearly suppressed.The experimental measurements are compared with numerical simulations employing both detailed and reduced chemical kinetic models of various sizes. Although the different kinetic models adequately predict the extinction limits of the hot flames, a large scatter is present in the model results for cool flames, and a general overprediction of the measured cool flame extinction limit is observed for all of the fuels studied. This implies that the cool flame heat release is not well agreed upon by the current chemical kinetic models, despite their capability to reproduce many homogeneous reactor experiments at low temperatures. Furthermore, it is observed that the cool flame heat release is spread over a substantial number of reactions involving large molecules, a trait that makes it particularly difficult to create reduced kinetic models that can accurately describe cool flame behavior. The results of this study suggest that the cool flame platform can provide crucial validation of the coupling between chemistry, transport, and heat release in flames at low temperatures. 2 3 4 5 6 7 8

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Speciation of the reaction intermediates from n-dodecane oxidation in the low temperature regime

Cited by 41 publications

References 31 publications

Experimental and modeling investigation of the low-temperature oxidation of n-heptane

Experimental and modeling investigation of the low-temperature oxidation of n-heptane

An experimental and kinetic modeling study of methyl decanoate combustion

Study of the low-temperature reactivity of large n-alkanes through cool diffusion flame extinction

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