Chemical kinetics of the oxidation of methyl tert-butyl ether (MTBE)

Brocard, J.; Baronnet, F.; O’Neal, H. E.

doi:10.1016/0010-2180(83)90118-9

Cited by 81 publications

(56 citation statements)

References 15 publications

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“…[54]. In this type of reactor, the model of Nancy fails to simulate the results for ETBE, which were found to be sensitive to wall effects, although it can satisfactorily predict the older data obtained by Brocard et al for MTBE [53].…”

Section: Figures 4-6mentioning

confidence: 69%

“…methyl tertbutyl ether (MTBE), tert-amyl-methyl ether (1,1-Dimethylpropyl methyl ether, TAME), ethyl tert-butyl ether (ETBE) or di-isopropyl-ether (DIPE)) have been proposed as octane improvers in gasolines. The chemistry of the oxidation of saturated branched ethers seems to be very close to that of alkanes, as shown by the mechanistic studies of the oxidation of MTBE, ETBE and TAME made by the team of Baronnet [53][54] and the modelling study of the oxidation of dimethyl ether (DME) made by the team of Dryer [55][56]. The only specificity of ethers is a molecular reaction involving the transfer of a H-atom bound to an atom of carbon in β position of the atom of oxygen to give an alcohol molecule and an alkyl radical as proposed by Choo et al [57].…”

Section: Figurementioning

confidence: 87%

“…This easier decomposition, as well as the molecular reaction, produces alkenes, such as iso-butene, that have a strong inhibiting effect, lowering the possibility of formation of hydroperoxide species and which explains the lower reactivity of these compounds [53].…”

Section: Figurementioning

confidence: 99%

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Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates

Battin‐Leclerc

2008

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Section: Figures 4-6mentioning

confidence: 69%

Section: Figurementioning

confidence: 87%

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Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates

Battin‐Leclerc

2008

Progress in Energy and Combustion Science

581

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show abstract

“…Brocard et al [17], Dot-dash line is from Yasunaga et al [10] and the dashed curve is from Chen and Bozzelli [16].…”

Section: Figure 5: Rate Constants For the 4-centered Elimination Reacmentioning

confidence: 99%

Experimental and kinetic modeling study of the shock tube ignition of a large oxygenated fuel: Tri-propylene glycol mono-methyl ether

Burke

Pitz

Curran

2015

Combustion and Flame

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“…When estimating the pre-exponential factors, one must account for changes in the number of internal rotors as RO 2 radicals move along the reaction coordinate from reactant to transition state. This accounting can be performed using the transition state theory expression from Brocard et al [31]:…”

Section: Selection Of Reaction Rate Constants For Key Reactionsmentioning

confidence: 99%

Modeling and experimental investigation of methylcyclohexane ignition in a rapid compression machine

Pitz¹,

Naik²,

Mhaoldúin³

et al. 2007

Proceedings of the Combustion Institute

176

234

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A new chemical kinetic reaction mechanism has been developed for the oxidation of methylcyclohexane (MCH), combining a new low-temperature mechanism with a recently developed high temperature mechanism. Predictions from this kinetic model are compared with experimentally measured ignition delay times from a rapid compression machine. Computed results were found to be particularly sensitive to isomerization rates of methylcyclohexylperoxy radicals. Three different methods were used to estimate rate constants for these isomerization reactions. Rate constants based on comparable alkylperoxy radical isomerizations corrected for the differences in the structure of MCH and the respective alkane, predicted ignition delay times in very poor agreement with the experimental results. The most significant drawback was the complete absence of a region of negative temperature coefficient (NTC) in the model results using this method, although a prominent NTC region was observed experimentally. Alternative estimates of the isomerization reaction rate constants, based on the results from previous experimental studies of low temperature cyclohexane oxidation, provided much better agreement with the present experiments, including the pronounced NTC behavior. The most important feature of the resulting methylcyclohexylperoxy radical isomerization reaction analysis was found to be the relative rates of isomerizations that proceed through 5-, 6-, 7-and 8--3-membered transition state ring structures and their different impacts on the chainbranching behavior of the overall mechanism. Theoretical implications of these results are discussed, with particular attention on how intramolecular H atom transfer reactions are influenced by the differences between linear alkane and cycloalkane structures.

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Chemical kinetics of the oxidation of methyl tert-butyl ether (MTBE)

Cited by 81 publications

References 15 publications

Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates

Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates

Experimental and kinetic modeling study of the shock tube ignition of a large oxygenated fuel: Tri-propylene glycol mono-methyl ether

Modeling and experimental investigation of methylcyclohexane ignition in a rapid compression machine

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