Experimental and chemical kinetic modeling study of small methyl esters oxidation: Methyl (E)-2-butenoate and methyl butanoate

Gaïl, Sandro; Sarathy, S. Mani; Thomson, Murray J.; Diévart, Pascal; Dagaut, Philippe

doi:10.1016/j.combustflame.2008.04.007

Cited by 151 publications

(84 citation statements)

References 13 publications

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“…The experimental measurements for formaldehyde were performed using a GC/FID equipped with a methanizer. 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: 99%

“…Experimental and modeling studies have also been conducted on methyl trans-2-butenoate (MC) [4,5] and ethyl propanoate [6,7]. The studies revealed that small esters are a good surrogate fuel for representing the thermochemistry of saturated long chain FAME, but they are not suitable surrogates for understanding the low temperature reactivity and autoignition properties of biodiesel.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Oxygenated Speciesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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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“…Sarathy et al [26] concluded that both fuels have a similar reactivity, but that unsaturated esters would have a greater tendency to form soot than saturated esters. Recently, Gail et al [27] completed the jet-stirred reactor measurements by studying mixtures with equivalence ratios of 0.375 and 0.75 under the same conditions. In addition, based on their mechanism for methyl butanoate [14], Gail et al [27] have developed a detailed kinetic model for the oxidation of methyl crotonate.…”

Section: Introductionmentioning

confidence: 99%

Oxidation of small unsaturated methyl and ethyl esters

Bennadji¹,

Coniglio²,

Billaud³

et al. 2011

Int J of Chemical Kinetics

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The ignition delay times were measured behind reflected shock waves for temperatures from 1280 to 1930 K, pressures from of 7-9.65 atm, fuel concentrations of 0.4, 0.5, and 1%, and equivalence ratios equal to 0.25, 1.0, and 2.0 in the cases of four unsaturated esters: methyl crotonate, methyl acrylate, ethyl crotonate, and ethyl acrylate. Ignition delay times were measured using chemiluminescence emission from OH at 306 nm and piezoelectric pressure measurements made at the shock tube sidewall. No important difference of reactivity was observed between methyl and ethyl unsaturated esters, methyl and ethyl crotonate having the same reactivity as methyl butanoate. The reactivity of acrylates is greater than that of crotonates especially at the lowest investigated temperatures. Detailed mechanisms for the combustion of the four studied unsaturated esters have been automatically generated using the version of EXGAS software recently improved to take into account this class of oxygenated reactants. These mechanisms have been validated through satisfactory comparison of simulated and experimental results. The main reaction pathways have been derived from flow rate and sensitivity analyses. C

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“…Combustion of small methyl and ethyl ester fuels has been studied for some time in spatially homogeneous studies in shock tubes, flow reactors, and rapid compression machines, and also in low pressure premixed laminar flames [13][14][15][16][17][18][19][20][21][22][23]. These studies provide a valuable basis for detailed kinetic reaction mechanisms to simulate the oxidation of the methyl ester moiety combined with a hydrocarbon group.…”

Section: Previous Studiesmentioning

confidence: 99%

“…For the lumped olefins, di-olefins and tri-olefins with methyl ester groups included, each species is assumed to react via H atom abstraction reactions with H, O, OH, HO 2 , CH 3 , CH 3 O, 18 CH 3 O 2 , C 2 H 3 , C 2 H 5 , and O 2 , producing a single lumped radical that is then assumed to decompose to smaller species and eventually to small, usually unsaturated radicals in the C 1 -C 4 core kinetic mechanism. For example, the mod2d9d di-olefin is consumed by these H atom abstraction reactions to produce the mod9dxdj radical, and the mod3d9d, mod4d9d and most other related di-olefins also produce the same lumped radical mod9dxdj.…”

Section: Reaction Classesmentioning

confidence: 99%

Detailed chemical kinetic reaction mechanisms for soy and rapeseed biodiesel fuels

Westbrook

Naik²,

Herbinet³

et al. 2011

Combustion and Flame

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184

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A detailed chemical kinetic reaction mechanism is developed for the five major components of soy biodiesel and rapeseed biodiesel fuels. These components, methyl stearate, methyl oleate, methyl linoleate, methyl linolenate, and methyl palmitate, are large methyl ester molecules, some with carbon-carbon double bonds, and kinetic mechanisms for them as a family of fuels have not previously been available. Of particular importance in these mechanisms are models for alkylperoxy radical isomerization reactions in which a C=C double bond is embedded in the transition state ring. The resulting kinetic model is validated through comparisons between predicted results and a relatively small experimental literature. The model is also used in simulations of biodiesel oxidation in jet-stirred reactor and intermediate shock tube ignition and oxidation conditions to demonstrate the capabilities and limitations of these mechanisms.Differences in combustion properties between the two biodiesel fuels, derived from soy and rapeseed oils, are traced to the differences in the relative amounts of the same five methyl ester components. † Lawrence

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Experimental and chemical kinetic modeling study of small methyl esters oxidation: Methyl (E)-2-butenoate and methyl butanoate

Cited by 151 publications

References 13 publications

An experimental and kinetic modeling study of methyl decanoate combustion

An experimental and kinetic modeling study of methyl decanoate combustion

Oxidation of small unsaturated methyl and ethyl esters

Detailed chemical kinetic reaction mechanisms for soy and rapeseed biodiesel fuels

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