The production of benzene in the low-temperature oxidation of cyclohexane, cyclohexene, and cyclohexa-1,3-diene

Lemaire, Olivier; Ribaucour, Marc; Carlier, Matthieu; Minetti, R.

doi:10.1016/s0010-2180(01)00301-7

Cited by 134 publications

(153 citation statements)

References 28 publications

Supporting

Mentioning

138

Contrasting

Order By: Relevance

“…Table 16 summarizes the little experimental data available for model validation in the case of cycloalkanes. The most studied compound of this family is cyclohexane, which has been studied in rapid compression machines in Lille [229] and in Cambridge (USA) [117], in a jet-stirred reactor by the team of Dagaut (only above 750 K) [230][231] and in a pyrex static reactor at low pressure by the team of Baronnet [222]. An important overprediction of the reactivity has been obtained when attempting to model these last results with the model of Nancy.…”

Section: 2/ Low Temperature Oxidation Models and Experimental Resulmentioning

confidence: 99%

“…Symbols correspond to experiments and lines to simulations. Comparison between the validation of the models of Livermore [224], Milano [227] and Nancy [228] for the oxidation of cyclohexane in a rapid compression machine (P c from 7 to 9 bar, φ = 1 [229]) for the formation of oxygenated products at 722 K. Symbols correspond to experiments and lines to simulations. Figure 25: Mechanism for the oxidation of benzene and toluene as proposed by Brezinsky [237].…”

Section: / Conclusionmentioning

confidence: 99%

See 1 more Smart Citation

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

574

379

View full text Add to dashboard Cite

show abstract

Section: 2/ Low Temperature Oxidation Models and Experimental Resulmentioning

confidence: 99%

Section: / Conclusionmentioning

confidence: 99%

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

574

379

View full text Add to dashboard Cite

show abstract

“…In addition, cyclohexane was oxidized in a jet-stirred reactor at 750 -1000 K temperatures, 1 MPa pressure, and equivalence ratios of 0.5, 1.0, and 1.5, with intermediates identified and quantified by GC/MS [110]. Cyclohexane has also been studied in a rapid compression machine at temperatures of 600 -900 K and pressures of 0.7 -1.4 MPa at a stoichiometric equivalence ratio [111]. Autoignition delay times were measured, and intermediate species were identified and quantified with GC/MS.…”

Section: Previous Experimental Workmentioning

confidence: 99%

Development of an Experimental Database and Chemical Kinetic Models for Surrogate Gasoline Fuels

Pitz

Cernansky

Dryer

et al. 2007

SAE Technical Paper Series

320

246

View full text Add to dashboard Cite

The development of surrogate mixtures that represent gasoline combustion behavior is reviewed.1 Combustion chemistry behavioral targets that a surrogate should accurately reproduce, particularly for emulating homogeneous charge compression ignition (HCCI) operation, are carefully identified. Both short and long term research needs to support development of more robust surrogate fuel compositions are described. Candidate component species are identified and the status of present chemical kinetic models for these components and their interactions are discussed. Recommendations are made for the initial components to be included in gasoline surrogates for near term development. Components that can be added to refine predictions and to include additional behavioral targets are identified as well. Thermodynamic, thermochemical and transport properties that require further investigation are discussed.

show abstract

“…They used initial product yields from cyclohexylperoxy radical isomerization to derive RO 2 isomerization rate constants. Lemaire et al [12] studied low temperature oxidation of cyclohexane in a rapid compression machine, finding that cyclohexane exhibits a twostage ignition at low temperatures. High temperature oxidation of cyclohexane was investigated by Voisin et al and Bakali et al in a stirred reactor at elevated pressures [13,14].…”

Section: Introductionmentioning

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

175

234

View full text Add to dashboard Cite

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.

show abstract

The production of benzene in the low-temperature oxidation of cyclohexane, cyclohexene, and cyclohexa-1,3-diene

Cited by 134 publications

References 28 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

Development of an Experimental Database and Chemical Kinetic Models for Surrogate Gasoline Fuels

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

Contact Info

Product

Resources

About