The kinetic model of ethylcyclohexane combustion over a wide temperature range and its comprehensive validation

Zhang, Haonan; Guo, Junjiang; Xu, Ping; Zhang, Changhua; Wang, Jingbo

doi:10.1016/j.combustflame.2022.112307

Cited by 4 publications

(2 citation statements)

References 71 publications

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“…By applying microcanonical variational transition state theory (μVTST), rate constants for the entrance channel on the singlet PES can be calculated, wherein the theory is utilized to ascertain the minimum number of states for each specific energy of the transition states. [58] And the number of states is contingent upon the energy and its position along the MEP. [59] Phase space theory (PST) [60] was used to calculate rate constants for the other barrierless channels, including the capture of the bimolecular reactants and the dissociation into bimolecular products in this system.…”

Section: Rate Constant Calculationsmentioning

confidence: 99%

Reactions of Ethynyloxy Radical with Hydroperoxyl Radical: Bridging Theoretical Reaction Dynamics and Chemical Modeling of Combustion

Guo,

Tan,

Chen

et al. 2023

ChemPhysChem

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A detailed and accurate combustion reaction mechanism is crucial for understanding the nature of fuel combustion. In this work, a theoretical study of reaction HCCO+HO2 using M06‐2X/6‐311++G(d,p) for geometry optimization and combined methods based on spin‐unrestricted CCSD(T)/CBS level of theory with basis set extrapolation from MP2/aug‐cc‐pVnZ (n=T and Q) for energy calculations were performed. The temperature‐ and pressure‐dependent rate coefficients at 300–2000 K and 0.01–100 atm, suitable for combustion conditions, were derived using the Rice–Ramsberger–Kassel–Marcus/Master–Equation approach. Furthermore, temperature‐dependent thermochemistry data of key species for the HCCO+HO2 system has also been studied. Finally, an updated ketene model is developed by supplementing the most recent theoretical work and the theoretical work in this paper. This updated model was tested to simulate the speciation of ketene oxidation in available experimental research. It is shown that the updated model for predicting ketene oxidation exhibits a high level of agreement with experimental data across a wide range of species profiles. An analysis was conducted to identify the crucial reactions that influence ketene ignition. This paper‘s research findings are essential for enhancing the combustion mechanism of ketene and other hydrocarbons and oxygenated hydrocarbon fuels.

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Section: Rate Constant Calculationsmentioning

confidence: 99%

Reactions of Ethynyloxy Radical with Hydroperoxyl Radical: Bridging Theoretical Reaction Dynamics and Chemical Modeling of Combustion

Guo,

Tan,

Chen

et al. 2023

ChemPhysChem

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“…Similarly, this was also observed in Wang's 32 recent study of the pyrolysis chemistry of n-propyl cyclohexane, where this reaction class consumed most of the fuel at atmospheric pressure. Since the rate constants of this reaction class adopted for developing the alkyl cycloalkane kinetic models are based on reactions of acyclic alkanes, 33,34 more accurate rate coefficients of this reaction class are required to obtain better model performances. However, the Hatom abstraction reaction of alkyl cyclohexanes by the : H atom has not been systematically investigated.…”

Section: Introductionmentioning

confidence: 99%

Theoretical and kinetic study of the H-atom abstraction reactions by Ḣ atom from alkyl cyclohexanes

Ma,

Fu,

Guo

et al. 2024

Phys. Chem. Chem. Phys.

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Understanding the auto-ignition chemistry of cyclopropane over a wide temperature range

Li,

Ye,

Liu

et al. 2024

Combustion and Flame

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The kinetic model of ethylcyclohexane combustion over a wide temperature range and its comprehensive validation

Cited by 4 publications

References 71 publications

Reactions of Ethynyloxy Radical with Hydroperoxyl Radical: Bridging Theoretical Reaction Dynamics and Chemical Modeling of Combustion

Reactions of Ethynyloxy Radical with Hydroperoxyl Radical: Bridging Theoretical Reaction Dynamics and Chemical Modeling of Combustion

Theoretical and kinetic study of the H-atom abstraction reactions by Ḣ atom from alkyl cyclohexanes

Understanding the auto-ignition chemistry of cyclopropane over a wide temperature range

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