Experimental and kinetic modeling study on methylcyclohexane pyrolysis and combustion

Wang, Zhandong; Ye, Lili; Yuan, Wenhao; Zhang, Youmin; Wang, Yizun; Cheng, Zhanjun; Zhang, Feng; Qi, Fei

doi:10.1016/j.combustflame.2013.08.011

Cited by 124 publications

(160 citation statements)

References 69 publications

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“…One experiment was performed in a laminar flow reactor coupled to an electron ionization molecular-beam mass spectrometer (EI-MBMS) at Bielefeld University. The other two experiments, a laminar flow reactor [42,43] and a JSR [44], were coupled to photoionization molecular-beam mass spectrometry (PI-MBMS) at the National Synchrotron Radiation Laboratory in Hefei, China. The measurement in Hefei was focused on the investigation of the low-temperature regime oxidation and the identification of the species via photoionization efficiency (PIE) spectra, to support the results of the Bielefeld flow reactor experiment.…”

Section: Experimental Methodsmentioning

confidence: 99%

Experimental and kinetic modeling study of the low- and intermediate-temperature oxidation of dimethyl ether

Wang

Zhang

Xing

et al. 2015

Combustion and Flame

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130

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Section: Experimental Methodsmentioning

confidence: 99%

Experimental and kinetic modeling study of the low- and intermediate-temperature oxidation of dimethyl ether

Wang

Zhang

Xing

et al. 2015

Combustion and Flame

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130

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“…We use the model developed based on quantum chemical calculation by Wang et al 24 to do computation for MCH and CH and the model of this work for MCP and CP. The results are shown in Figure 16.…”

Section: Flux and Sensitivity Analysismentioning

confidence: 99%

Shock Tube and Kinetic Modeling Study of Cyclopentane and Methylcyclopentane

et al. 2014

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Ignition delay times for 1% cyclopentane/O 2 and 0.833% methylcyclopentane/O 2 mixtures diluted by argon were measured behind reflected shock waves at pressures of 1.1 and 10 atm, with equivalence ratios of 0.577, 1.0, and 2.0, and in the temperature range from 1150 to 1850 K. Submechanisms for cyclopentane and methylcyclopentane were developed and added to the JetSurF2.0 mechanism for the kinetic interpretation of cyclopentane and methylcyclopentane oxidation chemistry at the high temperature region. Simulations with the model exhibit fairly good agreements with the measured ignition delay times of both cyclopentane and methylcyclopentane under all tested conditions. Cyclopentane shows longer ignition delay time than methylcyclopentane, especially for the fuel-lean mixture. Reaction pathways and sensitivity analyses were conducted to get insights into the oxidation process of cyclopentane and methylcyclopentane. Then, three factors are given for the effect of a cyclic ring and substitution of a methyl group. Substitution of a methyl group weakens the C−C bond to motivate fuel unimolecular decomposition. The shape of the cyclic ring determines the chain alkyl radicals, affecting regeneration and accumulation of H radical. The presence of a methyl group also leads to different alkyl radicals.

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“…Comparison of the experimental data at 200 bar and 192 ppm of cyclohexane with simulation results obtained with a literature and generated model showed overall a good match between the simulation results and the experimental data. Both the models, however, struggled with predicting the amount of propadiene and propyne, and the literature model significantly overestimated the amount of benzene produced.…”

Section: Resultsmentioning

confidence: 52%

“…The formation of methylenecyclopentane from the cyclopentylmethyl radical is in contrast to the dissociation pathway proposed by Peukert et al . This pathway is however included in the cyclohexane and methylcyclohexane models developed by Wang et al . based on their 40 mbar cyclohexane and 30, 150, and 760 Torr methylcyclohexane plug flow reactor experiments.…”

Section: Introductionmentioning

confidence: 88%

“…The first mechanism considered is the methylcyclohexane mechanism developed by Wang et al . This mechanism was chosen because it is a recently developed, fairly compact mechanism with a total of 249 species and 1570 reactions, that the authors have validated against three sets of their plug flow reactor data at pressures of 30, 150, and 760 Torr in addition to also validating it against a set of their premixed flame data.…”

Section: Chemical Kinetic Modeling Of Experimental Datamentioning

confidence: 99%

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Variable high‐pressure and concentration study of cyclohexane pyrolysis at high temperatures

Liszka

Brezinsky

2018

Int J of Chemical Kinetics

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A high‐pressure and temperature cyclohexane pyrolysis shock tube study was completed with the goal of extending the experimental cyclohexane pyrolysis data to pressures relevant to current and future combustors and to investigate whether ring contraction products observed in high‐pressure, supercritical phase cyclohexane and cycloalkane pyrolysis experiments can form at matching, and higher, pressures in the gas phase. The experiments in the current work were completed over a range of 950–1650 K and at nominal pressures of 40, 100, and 200 bar. No alkylcyclopentanes, possible ring contraction products, were observed to form under the conditions of the current study. The production of methylenecyclopentane and 1,3‐cyclopentadiene, and the other three cyclic species quantified: cyclohexene, benzene, and toluene, increased significantly with a substantial increase in the initial fuel concentration. Two sets of experimental data obtained at 200 bar were compared with a literature and laboratory‐generated model. Both models had difficulty capturing the propadiene and propyne profiles, and the literature model significantly overestimated the benzene observed in the set of experiments completed with the more dilute fuel mixture. The literature model was able to better predict propadiene, propyne, and benzene product profiles in the 200 bar set of experiments, which used a higher concentration of fuel in the test gas. These results suggest that despite both cyclohexane and benzene being well‐studied and important species in combustion chemistry, their reaction pathways and reaction rates would benefit from further refinement.

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Experimental and kinetic modeling study on methylcyclohexane pyrolysis and combustion

Cited by 124 publications

References 69 publications

Experimental and kinetic modeling study of the low- and intermediate-temperature oxidation of dimethyl ether

Experimental and kinetic modeling study of the low- and intermediate-temperature oxidation of dimethyl ether

Shock Tube and Kinetic Modeling Study of Cyclopentane and Methylcyclopentane

Variable high‐pressure and concentration study of cyclohexane pyrolysis at high temperatures

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