An experimental and kinetic modeling study of the ignition delay characteristics of binary blends of ethane/propane and ethylene/propane in multiple shock tubes and rapid compression machines over a wide range of temperature, pressure, equivalence ratio, and dilution

Martínez, Sergio Horacio Oller; Baigmohammadi, Mohammadreza; Patel, Vaibhav; Panigrahy, Snehasish; Sahu, Amrit Bikram; Nagaraja, Shashank S.; Ramalingam, Ajoy; Mohamed, A. Abd El Sabor; Somers, Kieran P.; Heufer, Karl Alexander; Pękalski, Andrzej; Curran, Henry J.

doi:10.1016/j.combustflame.2021.02.009

Cited by 31 publications

(5 citation statements)

References 65 publications

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“…Finally, it can be seen that the developed mechanism in the present work exhibits good performance for all of the studied combustion conditions. To show the overall different performances of the four mechanisms more specifically, statistical error analysis is carried out by calculating the standard deviation (σ), the mean absolute deviation (MAD), the mean square error (MSE), and the mean absolute percentage error (MAPE) between kinetic modeling results and experimental measurements using the following equations 43 , 44 In the above equations, n represents the total number of measured IDTs with a value of 93. Figure 3 shows the computed error analysis values using the four kinetic modeling results.…”

Section: Resultsmentioning

confidence: 99%

Experimental and Kinetic Modeling Study on High-Temperature Autoignition of Cyclohexene

Liang

Cao

et al. 2022

ACS Omega

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Cyclohexene is an important intermediate during the oxidation of cycloalkanes, which comprise a significant portion of real fuels. Thus, experimental data sets and kinetic models of cyclohexene play an important role in the understanding of the combustion of cycloalkanes and real fuels. In this work, an experimental and kinetic modeling study of the high-temperature ignition of cyclohexene is performed. Ignition delay time (IDT) measurements are carried out in a high-pressure shock tube (HPST). The studied pressures are 5, 10, and 20 bar; the equivalence ratios are 0.5, 1.0, and 2.0; and the temperatures range from 980 to 1400 K for IDT in HPST. It is shown that the IDTs of cyclohexene exhibit Arrhenius behaviors as a function of temperature, and the IDTs decrease as the equivalence ratio and pressure increase. The experimental results are simulated using three previous detailed kinetic mechanisms and an updated detailed mechanism in this work. The updated detailed kinetic mechanism exhibits good agreement with experimental results. Reaction path analysis and sensitivity analysis are performed to provide insights into the chemical kinetics controlling the ignition of cyclohexene. The results demonstrate that different detailed kinetic mechanisms are significantly different, and there are still no unified conclusions about the major reaction path for cyclohexene oxidation. However, it is worth noting that the abstraction reaction by oxygen at the allylic site and the submechanism of cyclopentene are of significant importance for the accurate prediction of IDTs of cyclohexene. The present experimental data set and kinetic model should be valuable to improve our understanding of the combustion chemistry of cycloalkanes.

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Section: Resultsmentioning

confidence: 99%

Experimental and Kinetic Modeling Study on High-Temperature Autoignition of Cyclohexene

Liang

Cao

et al. 2022

ACS Omega

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“…In order to quantitatively evaluate the prediction accuracy of the employed seven kinetic mechanisms, statistical error analysis is performed by computing the following four error indicators, i.e., the standard deviation (σ), the mean absolute deviation (MAD), the mean square error (MSE), and the mean absolute percentage error (MAPE) through equations (1)–(4) between the predicted IDTs (τ model ) and the experimental measurements (τ Exp ) [ 47 , 48 ]:

…”

Section: Resultsmentioning

confidence: 99%

A shock-tube experimental and kinetic simulation study on the autoignition of methane at ultra-lean and lean conditions

Zhao,

Wang,

Zhang

et al. 2024

Heliyon

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“…The fitted rate coefficients of the abstraction reactions are implemented in the hierarchical NUIGMech1.3 mechanism 41–43 by incorporating the sub‐mechanism of MCH with theoretical calculation of unimolecular reactions and following β‐scission reactions 8,9 . Kinetic modeling for IDTs is carried out via Cantera software 44 by using the closed homogeneous batch reactor at constant volume, which is confirmed to be accurate for ST IDT simulations from short test times 45,46 .…”

Section: Theoretical Computations and Kinetic Modelingmentioning

confidence: 99%

Ab initio kinetic study on the abstraction reactions of methylcyclohexane and implications for high‐temperature ignition simulations from shock tube experiment

Liang,

Jia,

Yao

et al. 2024

Int J of Chemical Kinetics

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Methylcyclohexane (MCH) is the simplest alkylated cyclohexane, and has been widely employed in surrogate models to represent the cycloalkanes in real fuels. Thus, extensive experimental and kinetic modeling studies have been performed to understanding the combustion chemistry of MCH. However, through a detailed literature analysis, there still lack a systematic theoretical study on the abstraction reactions of MCH, which are the main initial oxidation pathway of MCH. Herein, this work reports a systematic ab initio chemical kinetic study on the abstraction reactions of MCH with different radicals/species. Specifically, reaction rate constants of 30 abstraction reactions of MCH with H/O/OH/O2/HO2/CH3 at different sites are computed using transition state theory (TST) by using quantum chemistry calculation results at DLPNO‐CCSD(T)/CBS//M06‐2X/cc‐pVTZ level. The computed results are incorporated into a detailed mechanism to simulate newly measured ignition delay times (IDTs) of MCH in this work at equivalence ratios of 0.5, 1.0, and 2.0, pressures of 2 and 5 bar, temperatures ranging from 1140 to 1640 K. The updated detailed mechanism demonstrates improvement in the prediction of IDTs, especially at fuel‐rich conditions. The fuel concentration and dilution effect on the IDTs are discussed, and a general Arrhenius expression is adopted to fit the IDTs from both this work and literature work. This work should be valuable for further optimization of detailed kinetic mechanisms and also for gaining insight into the combustion chemistry of MCH.

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An experimental and kinetic modeling study of the ignition delay characteristics of binary blends of ethane/propane and ethylene/propane in multiple shock tubes and rapid compression machines over a wide range of temperature, pressure, equivalence ratio, and dilution

Cited by 31 publications

References 65 publications

Experimental and Kinetic Modeling Study on High-Temperature Autoignition of Cyclohexene

Experimental and Kinetic Modeling Study on High-Temperature Autoignition of Cyclohexene

A shock-tube experimental and kinetic simulation study on the autoignition of methane at ultra-lean and lean conditions

Ab initio kinetic study on the abstraction reactions of methylcyclohexane and implications for high‐temperature ignition simulations from shock tube experiment

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