2011
DOI: 10.1021/ef200977p
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Experimental and Modeling Study of Trends in the High-Temperature Ignition of Methyl and Ethyl Esters

Abstract: Methyl and ethyl esters of carboxylic acids can be obtained from the trans-esterification of fatty acid triglycerides using methanol and ethanol, respectively. In this work, the relative ignition of methyl and ethyl esters is reported, based on new hightemperature shock tube ignition data of ethyl acetate (EA) and ethyl propanoate (EP). These are compared with literature data for other methyl and ethyl esters, and isomer and alkyl group effects are also investigated. It is found that ethyl esters are generally… Show more

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Cited by 22 publications
(32 citation statements)
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“…Note that we considered the hindered rotors of all species in this study, which were ignored in the calculations by Wang et al 27 predictions 27 are still higher than our calculations by a factor of 2.0-3.7, whereas Westbrook's estimations 20 are about 2 times lower than our results shown in Figure 4b. 25 are very close to our calculations particularly in the temperature range of 500-1600 K (Figure 4c). The site-specific rate constants for the H-abstraction reactions of EF by O and CH 3 are provided in the Supporting Information.…”
Section: Rate Constant and Branching Ratiosupporting
confidence: 89%
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“…Note that we considered the hindered rotors of all species in this study, which were ignored in the calculations by Wang et al 27 predictions 27 are still higher than our calculations by a factor of 2.0-3.7, whereas Westbrook's estimations 20 are about 2 times lower than our results shown in Figure 4b. 25 are very close to our calculations particularly in the temperature range of 500-1600 K (Figure 4c). The site-specific rate constants for the H-abstraction reactions of EF by O and CH 3 are provided in the Supporting Information.…”
Section: Rate Constant and Branching Ratiosupporting
confidence: 89%
“…In general, the reaction CH 3 + EF → Products possess the lowest rate constant, which is mainly due to the large energy barriers ranging from 12.7 to 15.7 kcal/mol. Our calculations are lower than the estimated values by Westbrook et al 20 and Benjamin et al 25 20 and Benjamin (dash-dot-dot line). 25 The branching ratio was obtained by taking the ratio of the site-specific rate constant to the overall rate constant.…”
Section: Rate Constant and Branching Ratiocontrasting
confidence: 79%
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“…FAME biodiesels have cetane numbers between 48 and 65 [85,241]. At high-temperatures, the reactivity of long-chain esters is nearly indistinguishable for saturated and unsaturated esters [258], and ester reactivity shows little dependence on chain length [259], similar reactivity to alkanes such as n-heptane or n-decane [260,261], and a slight increase in reactivity for ethyl compared to methyl esters [262]. At low temperatures, long-chain esters have similar ignition properties to long-chain straight-chain alkanes [261], and these alkanes show little sensitivity to hydrocarbon chain length [239].…”
Section: Diesel Fuel Combustion Propertiesmentioning
confidence: 99%