Theoretical kinetics predictions for NH2 + HO2

Klippenstein, Stephen J.; Glarborg, Peter

doi:10.1016/j.combustflame.2021.111787

Cited by 58 publications

(23 citation statements)

References 53 publications

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“…Very recently, Klippenstein and Glarborg 34 used the VTST to predict the microcanonical rate constant of reaction R8, which was then incorporated in the master equation treatments of the temperature-and pressure-dependent kinetics. As seen from Figure 1, the calculated rate constants by Klippenstein and Glarborg 34 and Stagni et al 33 show much better agreement with the measured results by Sarkisov et al 29 and Glarborg et al 30…”

Section: Kinetic Modelingsupporting

confidence: 69%

“…A recent work on the rate constant calculation of reaction was performed by Stagni et al based on the VTST at the CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ level. Very recently, Klippenstein and Glarborg used the VTST to predict the microcanonical rate constant of reaction , which was then incorporated in the master equation treatments of the temperature- and pressure-dependent kinetics. As seen from Figure , the calculated rate constants by Klippenstein and Glarborg and Stagni et al show much better agreement with the measured results by Sarkisov et al and Glarborg et al than the other calculated results.…”

Section: Kinetic Modelingsupporting

confidence: 63%

“…Very recently, Klippenstein and Glarborg used the VTST to predict the microcanonical rate constant of reaction , which was then incorporated in the master equation treatments of the temperature- and pressure-dependent kinetics. As seen from Figure , the calculated rate constants by Klippenstein and Glarborg and Stagni et al show much better agreement with the measured results by Sarkisov et al and Glarborg et al than the other calculated results. Considering the fact that Klippenstein and Glarborg also calculated other competitive reactions of reaction , such as those forming H 2 NO + OH and HNO + H 2 O, the present model incorporates these completive reactions and adopts the calculated results by Klippenstein and Glarborg …”

Section: Kinetic Modelingmentioning

confidence: 99%

“…As seen from Figure , the calculated rate constants by Klippenstein and Glarborg and Stagni et al show much better agreement with the measured results by Sarkisov et al and Glarborg et al than the other calculated results. Considering the fact that Klippenstein and Glarborg also calculated other competitive reactions of reaction , such as those forming H 2 NO + OH and HNO + H 2 O, the present model incorporates these completive reactions and adopts the calculated results by Klippenstein and Glarborg The thermodynamic data and transport data of species in the present model are taken from our previous models. , The reaction mechanism, thermodynamic data, and transport data files can be found in the Supporting Information.…”

Section: Kinetic Modelingmentioning

confidence: 99%

“…than the other calculated results. Considering the fact that Klippenstein and Glarborg 34 also calculated other competitive reactions of reaction R8, such as those forming H 2 NO + OH and HNO + H 2 O, the present model incorporates these completive reactions and adopts the calculated results by Klippenstein and Glarborg 34. …”

mentioning

confidence: 99%

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Unraveling Pressure Effects in Laminar Flame Propagation of Ammonia: A Comparative Study with Hydrogen, Methane, and Ammonia/Hydrogen

Zhang

Mei

et al. 2022

Energy Fuels

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As a promising zero-carbon fuel, ammonia (NH3) has attracted great attention in combustion research. Understanding the pressure effects in the laminar flame propagation of NH3 is crucial for its practical applications in gas turbines, internal combustion engines, boilers, and industrial furnaces. In combination with new measurements in a high-pressure constant-volume cylindrical combustion vessel and experimental data in the literature, the pressure effects in the laminar flame propagation of NH3 were explored in this work and compared to those of hydrogen (H2), methane (CH4), and NH3/H2. A kinetic model for the combustion of NH3, H2, CH4, and NH3/H2 was developed to simulate the laminar burning velocities of these fuels and reproduce the pressure effects in their laminar flame propagation. The pressure-dependent coefficients of laminar burning velocities of fuels are found in the general order of H2 < NH3 < CH4 ∼ NH3/H2 under the investigated conditions, which reveals the reverse trend of the global reaction order in their combustion. Modeling analysis was performed to provide mechanistic explanations to the order of observed pressure effects. It is concluded that, in the laminar flame propagation of NH3 and H2, the most important pressure-dependent reaction is H + O2 (+M) = HO2 (+M), while a chain-termination reaction NH2 + HO2 = NH3 + O2 can convert HO2 to O2 in the laminar flame propagation of NH3 and leads to the enhanced pressure effects compared to that of H2. In the laminar flame propagation of CH4, both H + O2 (+M) = HO2 (+M) and CH3 + H (+M) = CH4 (+M) contribute to the pressure effects, which explains its greater pressure effects than those of H2 and NH3, especially under rich conditions. In the laminar flame propagation of NH3/H2, a synergistic effect between NH3 and H2 occurs at the reaction NH2 + HO2 = NH3 + O2 as a result of the simultaneously abundant production of NH2 and HO2, which further enhances the role of H + O2 (+M) = HO2 (+M) in the laminar flame propagation of NH3/H2. This explains the interesting enhancement in its pressure effects, which can even become comparable to those of CH4.

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Section: Kinetic Modelingsupporting

confidence: 69%

Section: Kinetic Modelingsupporting

confidence: 63%

Section: Kinetic Modelingmentioning

confidence: 99%

Section: Kinetic Modelingmentioning

confidence: 99%

mentioning

confidence: 99%

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Unraveling Pressure Effects in Laminar Flame Propagation of Ammonia: A Comparative Study with Hydrogen, Methane, and Ammonia/Hydrogen

Zhang

Mei

et al. 2022

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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Research of the anharmonic effect on the main reactions related to NH₃, NH₂, and NH

Chen,

Song

et al. 2024

J Chinese Chemical Soc

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NH3 is a highly promising zero‐carbon fuel. In this paper, 19 important reactions involving NH3, NH2, and NH in the ammonia system are studied to better establish the combustion reaction mechanism of ammonia. These reactions encompass the reactions of NH3, NH2, and NH with free radicals and inorganic compounds such as O, H, OH, NO, H2O, and O2. Utilizing the transition state theory and Yao‐Lin method, energy barrier diagrams for these reactions are presented, and the harmonic and anharmonic rate constants are calculated over the temperature range from 300 to 4000 K. The calculation results reveal that, in most reactions, the harmonic rate constants exceed the anharmonic rate constants and the experimental results are closer to the anharmonic rate constants. Additionally, the kinetic and thermodynamic parameters are fitted. To summarize, most reactions are significantly influenced by the anharmonic effect.

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Theoretical kinetics predictions for NH2 + HO2

Cited by 58 publications

References 53 publications

Unraveling Pressure Effects in Laminar Flame Propagation of Ammonia: A Comparative Study with Hydrogen, Methane, and Ammonia/Hydrogen

Unraveling Pressure Effects in Laminar Flame Propagation of Ammonia: A Comparative Study with Hydrogen, Methane, and Ammonia/Hydrogen

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

Research of the anharmonic effect on the main reactions related to NH₃, NH₂, and NH

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Theoretical kinetics predictions for NH2 + HO2

Cited by 58 publications

References 53 publications

Unraveling Pressure Effects in Laminar Flame Propagation of Ammonia: A Comparative Study with Hydrogen, Methane, and Ammonia/Hydrogen

Unraveling Pressure Effects in Laminar Flame Propagation of Ammonia: A Comparative Study with Hydrogen, Methane, and Ammonia/Hydrogen

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

Research of the anharmonic effect on the main reactions related to NH3, NH2, and NH

Contact Info

Product

Resources

About

Research of the anharmonic effect on the main reactions related to NH₃, NH₂, and NH