A comprehensive kinetic modeling study of ethylene combustion with data uncertainty analysis

Wang, Hongxin; Slavinskaya, Nadezda; Kanz, Aziza; Auyelkhankyzy, M.; Gao, Ying; Haidn, Oskar

doi:10.1016/j.fuel.2021.120833

Cited by 16 publications

(1 citation statement)

References 70 publications

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“…The detailed kinetic mechanism of Wang et al has been selected as the C 2 H 4 –PAH submechanism in this model, updating the inspection for calculating reaction rate coefficients using recently published pressure-related reactions based on the original mechanism . The PAH formation includes benzene formation and the growth of PAHs larger than benzene up to A6 based on the original mechanism (DLR mechanism) .…”

Section: Experiments and Numerical Simulationmentioning

confidence: 99%

Physical and Chemical Effects of Ammonia on Gas Emissions and Soot Formation in Laminar Coflow Ethylene Diffusion Flames

Qian,

Shi,

2024

Energy Fuels

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As a noncarbon fuel, ammonia is being explored as a potential alternative. This study delves into the physical and chemical impacts of ammonia in laminar coflow ethylene diffusion flames. Initially, an experiment is conducted to scrutinize the flame characteristics, including temperature, in these flames. Subsequently, a new C 2 H 4 −NH 3 −PAH model is developed and verified through ignition delay times, laminar flame speeds, and species profiles. Building on this model, the study analyzes the physical and chemical effects of ammonia on temperature, gas emissions (CO, CO 2 , NO, NO 2 , HCN, and N 2 O), formation of polycyclic aromatic hydrocarbons (PAHs), and the nucleation, condensation, growth, and oxidation of soot in laminar coflow ethylene diffusion flames. The findings reveal that under constant ethylene flow rates the use of ammonia has minimal impact on flame temperature. Moreover, ammonia decreases CO and CO 2 emissions primarily due to its dilution effect. However, gas emissions such as NO, NO 2 , HCN, and N 2 O significantly increase due to the chemical effect of ammonia. Furthermore, soot precursors noticeably decrease with the addition of NH 3 because of the inhibition of PAH formation through ammonia's dilution effect. Nevertheless, the chemical effect of ammonia plays a counterproductive role in reducing precursor formation, resulting in increased emissions of precursors A1−A4 due to the decreased free radicals. In the assessment of the nucleation, condensation, growth, and oxidation of soot in laminar coflow ethylene diffusion flames, the study indicates a substantial drop (25.7%) in the inception rate of A60 compared to A0 when using ammonia. It is noteworthy that the primary reason for the reduced soot formation with ammonia lies in the decrease of the inception rate through the dilution effect of ammonia and the inhibition of the hydrogen abstraction carbon addition (HACA) surface growth rate because the chemical effect of ammonia reduces free radical H and CH 3 concentrations.

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Section: Experiments and Numerical Simulationmentioning

confidence: 99%

Physical and Chemical Effects of Ammonia on Gas Emissions and Soot Formation in Laminar Coflow Ethylene Diffusion Flames

Qian,

Shi,

2024

Energy Fuels

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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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Experimental and kinetic modeling study of ethylene oxidation at elevated pressure

Tian

Jia

Wen

et al. 2022

Combustion and Flame

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A comprehensive kinetic modeling study of ethylene combustion with data uncertainty analysis

Cited by 16 publications

References 70 publications

Physical and Chemical Effects of Ammonia on Gas Emissions and Soot Formation in Laminar Coflow Ethylene Diffusion Flames

Physical and Chemical Effects of Ammonia on Gas Emissions and Soot Formation in Laminar Coflow Ethylene Diffusion Flames

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

Experimental and kinetic modeling study of ethylene oxidation at elevated pressure

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