Experiments and modeling of the autoignition of methylcyclohexane at high pressure

Weber, Bryan W.; Pitz, William J.; Mehl, Marco; Silke, E J; Davis, Alexander C.; Sung, Chih-Jen

doi:10.1016/j.combustflame.2014.01.018

Cited by 97 publications

(71 citation statements)

References 38 publications

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“…Similar with the results of Weber et al., compared with the other isomers (MCHR1, MCHR3, MCHR4), MCHR2 had higher reactivity, resulting in negative sensitivity for the H abstraction reactions and chain propagation reactions of MCHR2. As the temperature increased to 864 K in the NTC region, the production of methylcyclohexene (MCH‐ene) became more pronounced because this was a chain termination pathway . Similar important reactions with n‐heptane, iso‐octane, and MCH were found in the total ignition delay sensitivity analysis, which showed the similar effect on the ignition.…”

Section: Resultssupporting

confidence: 85%

“…The higher reactivity of PRF59 might be attributed to the absence of cyclo‐alkanes. Methyl‐cyclohexane can scavenge OH radical by H abstraction reactions to form less reactive radicals (MCHR1, MCHR3, and MCHR4) . More details are discussed by the chemical kinetic analysis.…”

Section: Resultsmentioning

confidence: 99%

“…Computational simulations were performed using the closed 0-D homogeneous batch reactor model in the CHEMKIN-Pro. 31 The ignition of MRF was calculated using the mechanism developed by Weber et al, 21 which consists of 1540 species and 6498 reactions. PRF59 combustion was simulated with the detailed gasoline surrogate mechanism developed by Mehl et al 32 A variable volume model was adopted to represent the compression and expansion process of core region in the RCM.…”

Section: Methodsmentioning

confidence: 99%

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Autoignition of light naphtha and its surrogates in a rapid compression machine

Wang

2019

Energy Science & Engineering

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Gasoline Compression Ignition (GCI) is a promising combustion mode to improve engine efficiency and reduce emissions. Naphtha has higher ignitability than gasoline and could be a better fuel for GCI. Understanding the autoignition behavior of naphtha is essential for the development of GCI engines. In this study, the ignition delay of light naphtha and its three surrogates, including PRF59 (59% iso‐octane and 41% n‐heptane in volume) and two three‐component surrogates composed of methyl‐cyclohexane, n‐heptane, and iso‐octane with blending ratios of 33.8%/43.2%/23% (MRF1) and 31.4%/33.3%/35.3% (MRF2) in volume were studied using a rapid compression machine. PRF59 was selected by matching the RON of light naphtha. MRF1 was composited by matching the RON and MON of light naphtha, while MRF2 was composed by matching RON and H/C. The experiments were conducted at equivalence ratio Φ = 0.5 and 1, P = 10, 20, and 30 bar, and temperature range of 665‐965 K. It was found that MRF2 best matched the first‐stage and total ignition delays of light naphtha, while PRF59 exhibited shorter first‐stage ignition delay. Although the ignition delay times of MRF1 and MRF2 were very close to each other, uncertainty analysis showed that matching RON and H/C ratio was a better method in determining the blending ratio. In addition, the MRF experiments were compared with predictions using the detailed mechanism. The mechanism showed good performance in reproducing the total ignition delay at high‐pressure conditions, but it underpredicted the ignition delay at low pressure. Also, the mechanism predicted less pronounced NTC behavior.

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Section: Resultssupporting

confidence: 85%

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

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Autoignition of light naphtha and its surrogates in a rapid compression machine

Wang

2019

Energy Science & Engineering

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“…These represent, respectively, a liquid fuel and a gaseous fuel. The thermodynamic polynomials for the species under consideration in this work are taken from the work of Weber et al [35] for MCH, O 2 , N 2 , and Ar, and the work of Burke et al [36] for propene. In this work, it is assumed that the uncertainty in the specific heat of each species is negligible.…”

Section: Uncertainty Of the Total Specific Heatmentioning

confidence: 99%

“…The Reported T C is the value that was reported for the conditions associated with each case in Weber et al [35] for MCH and Table 6: Results of analysis for propene using normal distributions for all the parameters. …”

Section: Independent Parameters Analysismentioning

confidence: 99%

On the uncertainty of temperature estimation in a rapid compression machine

Weber

Sung

Renfro

2015

Combustion and Flame

Self Cite

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Rapid compression machines (RCMs) have been widely used in the combustion literature to study the low-to-intermediate temperature ignition of many fuels. In a typical RCM, the pressure during and after the compression stroke is measured. However, measurement of the temperature history in the RCM reaction chamber is challenging. Thus, the temperature is generally calculated by the isentropic relations between pressure and temperature, assuming that the adiabatic core hypothesis holds. To estimate the uncertainty in the calculated temperature, an uncertainty propagation analysis must be carried out. Our previous analyses assumed that the uncertainties of the parameters in the equation to calculate the temperature were normally distributed and independent, but these assumptions do not hold for typical RCM operating procedures. In this work, a Monte Carlo method is developed to estimate the uncertainty in the calculated temperature, while taking into account the correlation between parameters and the possibility of non-normal probability distributions. In addition, the Monte Carlo method is compared to an analysis that assumes normally distributed, independent parameters. Both analysis methods show that the magnitude of the initial pressure and the uncertainty of the initial temperature have strong influences on the magnitude of the uncertainty. Finally, the uncertainty estimation methods studied here provide a reference value for the uncertainty of the reference temperature in an RCM and can be generalized to other similar facilities.

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Developing the Low‐Temperature Oxidation Mechanism of Cyclopentane: An Experimental and Theoretical Study

Shi

Jiang

et al. 2022

Chemistry A European J

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At present, the reactivity of cyclic alkanes is estimated by comparison with acyclic hydrocarbons. Due to the difference in the structure of cycloalkanes and acycloalkanes, the thermodynamic data obtained by analogy are not applicable. In this study, a molecular beam sampling vacuum ultraviolet photoionization time‐of‐flight mass spectrometer (MB‐VUV‐PI‐TOFMS) was applied to study the low‐temperature oxidation of cyclopentane (CPT) at a total pressure range from 1–3 atm and low‐temperature range between 500 and 800 K. Low‐temperature reaction products including cyclic olefins, cyclic ethers, and highly oxygenated intermediates (e. g., ketohydroperoxide KHP, keto‐dihydroperoxide KDHP, olefinic hydroperoxides OHP and ketone structure products) were observed. Further investigation of the oxidation of CPT – electronic structure calculations – were carried out at the UCCSD(T)‐F12a/aug‐cc‐pVDZ//B3LYP/6‐31+ G(d,p) level to explore the reactivity of O2 molecules adding sequentially to cyclopentyl radicals. Experimental and theoretical observations showed that the dominant product channel in the reaction of CPT radicals with O2 is HO2 elimination yielding cyclopentene. The pathways of second and third O2 addition – the dissociation of hydroperoxide – were further confirmed. The results of this study will develop the low‐temperature oxidation mechanism of CPT, which can be used for future research on accurately simulating the combustion process of CPT.

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Experiments and modeling of the autoignition of methylcyclohexane at high pressure

Cited by 97 publications

References 38 publications

Autoignition of light naphtha and its surrogates in a rapid compression machine

Autoignition of light naphtha and its surrogates in a rapid compression machine

On the uncertainty of temperature estimation in a rapid compression machine

Developing the Low‐Temperature Oxidation Mechanism of Cyclopentane: An Experimental and Theoretical Study

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