Thermochemistry of C O, (CO) O, and (CO) C bond breaking in fatty acid methyl esters

Osmont, Antoine; Yahyaoui, Mohammed; Catoire, L.; Gökalp, İskender; Swihart, Mark T.

doi:10.1016/j.combustflame.2008.06.007

Cited by 32 publications

(28 citation statements)

References 26 publications

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“…For the three fuels containing one or more C=C double bonds, no unimolecular decomposition was included that involved breaking any of the double bonds. In the methyl ester group, initiation can occur by breaking either of the C-O bonds or by breaking the C-(CO) bond, although as noted by Osmont et al [59], these bonds are stronger than the C-C bonds in the long chain. We have written all of these reactions in the exothermic addition direction, so the decomposition rates are then computed from the recombination reaction rates and microscopic reversibility.…”

Section: Reaction Classesmentioning

confidence: 93%

Detailed chemical kinetic reaction mechanisms for soy and rapeseed biodiesel fuels

Westbrook

Naik²,

Herbinet³

et al. 2011

Combustion and Flame

238

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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Section: Reaction Classesmentioning

confidence: 93%

Detailed chemical kinetic reaction mechanisms for soy and rapeseed biodiesel fuels

Westbrook

Naik²,

Herbinet³

et al. 2011

Combustion and Flame

238

184

View full text Add to dashboard Cite

show abstract

“…Because of the lack of experimental information, the calculated results (in our case only the enthalpy of formation) are compared in the present paper with a new DFT method adopted by Catoire et al 21–25 and also with the former group additivity estimates to assess the strong and the weak points of the group additivity method.…”

Section: Calculationsmentioning

confidence: 99%

“…The G3B3 enthalpies of formation at 298 and 0 K for the 36 species are listed in Table VI. Below the G3B3 value are listed (in italics) the values obtained with the DFT Catoire et al method 21–24. The enthalpies of formation at 298 K from the additivity programs for these species are also given.…”

Section: Calculationsmentioning

confidence: 99%

Gender and Web information seeking: A self‐concept orientation model

Hupfer

Detlor

2006

J. Am. Soc. Inf. Sci.

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Adapting the consumer behavior selectivity model to the Web environment, this paper's key contribution is the introduction of a self-concept orientation model of Web information seeking. This model, which addresses gender, effort, and information content factors, questions the commonly assumed equivalence of sex and gender by specifying the measurement of gender-related selfconcept traits known as self-and other-orientation. Regression analyses identified associations between self-orientation, other-orientation, and self-reported search frequencies for content with identical subject domain (e.g., medical information, government information) and differing relevance (i.e., important to the individual personally versus important to someone close to him or her). Self-and other-orientation interacted such that when individuals were highly self-oriented, their frequency of search for both self-and other-relevant information depended on their level of other-orientation. Specifically, high-self/high-other individuals, with a comprehensive processing strategy, searched most often, whereas high-self/low-other respondents, with an effort minimization strategy, reported the lowest search frequencies. This interaction pattern was even more pronounced for other-relevant information seeking. We found no sex differences in search frequency for either self-relevant or other-relevant information.

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“…It has also been studied in droplet combustion [44] and soot formation experiments [45,46]. Additionally, there have been theoretical efforts towards developing an understanding of the thermodynamic and chemical kinetic parameters associated with this methyl ester [4,[47][48][49][50][51].…”

Section: Introductionmentioning

confidence: 99%

Autoignition of methyl butanoate under engine relevant conditions

Kumar

Sung

2016

Combustion and Flame

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This study reports the autoignition delay times of methyl butanoate in argon-air (i.e. Ar/O 2 =3.76 by mole) mixtures under thermodynamic conditions relevant to compression ignition engines, using a rapid compression machine (RCM). The ignition delay times were obtained for the compressed temperature range of 833-1112 K and compressed pressures corresponding to 15, 30, 45, and 75 bar. In addition, the effect of fuel mole fraction on ignition delay times were experimentally studied by covering equivalence ratios corresponding to 0.25, 0.5, and 1.0 under realistic fuel loadings without additional dilution. For the range of conditions investigated, the ignition delay times exhibit an Arrhenius dependence on temperature and an inverse relationship with the compressed pressure. No evidence of two-stage ignition was observed in the current experiments, nor was a negative temperature coefficient trend seen in the ignition delay times. The experimental results were compared to zero-dimensional simulations taking into account the full compression stroke and the heat loss characteristics of the RCM, using chemical kinetic models reported in the literature. The literature models were found to predict significantly higher reactivity when compared to the current experiments. Chemical kinetic analysis was then conducted to identify the reactions responsible for the mismatch between the experiments and the simulated results. Key reactions that could help obtain a better match between the experimental and simulated results were identified using both brute-force and global sensitivity analyses. In view of the large uncertainties associated with the low-temperature chemistry of methyl butanoate, further studies are needed to update the kinetic parameters of the key reactions in order to improve the model comprehensiveness.

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Thermochemistry of C O, (CO) O, and (CO) C bond breaking in fatty acid methyl esters

Cited by 32 publications

References 26 publications

Detailed chemical kinetic reaction mechanisms for soy and rapeseed biodiesel fuels

Detailed chemical kinetic reaction mechanisms for soy and rapeseed biodiesel fuels

Gender and Web information seeking: A self‐concept orientation model

Autoignition of methyl butanoate under engine relevant conditions

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