Calculation of anharmonic effect on the reactions of small sulfur‐containing molecules with <scp>NO</scp>/<scp>NO<sub>2</sub></scp> in combustion

Hu, Wenye; Chen, Yuanpeng; Yang, Kaiyuan; Yu, Haizhu; Wang, Shiye; Yao, Li

doi:10.1002/jccs.202100213

Cited by 4 publications

(2 citation statements)

References 48 publications

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“…In the above equation,

A

stands for the pre‐exponential factor,

n

stands for the temperature exponent,

E_{a}

stands for the activation energy,

R

stands for the universal gas constant (8.314 J·mol −1 ·K −1 ), respectively [28, 37, 38, 41–43].…”

Section: Methodsmentioning

confidence: 99%

Calculation of the anharmonic effect on hydrogen abstraction in the combustion mechanism of n‐propylbenzene

Xu,

Song,

et al. 2023

J Chinese Chemical Soc

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This paper presents a comprehensive investigation of the hydrogen abstraction reactions of ‐propylbenzene during the combustion process, encompassing 14 reaction systems. The harmonic and anharmonic reaction rate constants were computed over a temperature range of 300–4000 K and the paper derived kinetic and thermodynamic parameters for these reactions. The findings indicate that, in the majority of the reactions, the harmonic reaction rate constants consistently exceed the anharmonic ones, particularly in the high‐temperature regime, showcasing a significant disparity between the two. However, it is important to acknowledge the presence of certain differences, such as the presence of a negative temperature coefficient in R12. The study demonstrates the notable influence of anharmonic effects while validating the feasibility of the YL (Yao and Lin) method and these results provide reliable data for the engine combustion reaction mechanism construction.

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“…In the above equation,

A

stands for the pre‐exponential factor,

n

stands for the temperature exponent,

E_{a}

stands for the activation energy,

R

stands for the universal gas constant (8.314 J·mol −1 ·K −1 ), respectively [28, 37, 38, 41–43].…”

Section: Methodsmentioning

confidence: 99%

Calculation of the anharmonic effect on hydrogen abstraction in the combustion mechanism of n‐propylbenzene

Xu,

Song,

et al. 2023

J Chinese Chemical Soc

Self Cite

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“…At the same time, it can be used to calculate harmonic rate constants and anharmonic rate constants accurately. Many articles [24][25][26][27][28] have applied this method, combined with RRKM (Rice-Ramsperger-Kassel-Marcus) theory, TS (Transition state) theory, and other methods to calculate the anharmonic rate constants and harmonic rate constants of unimolecular dissociations. The comparison between theoretical data and experimental data shows that the anharmonic rate constants calculated by YL method are close to the experimental data.…”

mentioning

confidence: 99%

Calculation of the anharmonic effect on the main reactions referring to ethylbenzene combustion mechanism

Song

Wang

et al. 2022

J Chinese Chemical Soc

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About 11 reactions related to ethylbenzene are studied in this paper using transition state theory. The YL method proposed by Yao and Lin is utilized to calculate the anharmonic and the harmonic rate constants in these reaction processes in the temperature range of 300-4,000 K, energy diagram and the temperature dependence of the rate coefficients are also presented. The calculations indicate that the harmonic rate constants are larger than the anharmonic rate constants in most cases. Especially, there is a temperature junction between the high and low relationship between the anharmonic and harmonic rate constants in several reactions. Furthermore, the calculated values are in good agreement with other theoretical ones within the allowable error. Finally, the kinetic parameters and the thermodynamic parameters are calculated. To sum up, it can be concluded that the anharmonic effect in these reactions is very significant and cannot be ignored.

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Research of kinetics and thermodynamics of reaction related to NH3/DME mixed combustion

Zhang,

Yu,

Yao

2024

Chemical Physics

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Calculation of anharmonic effect on the reactions of small sulfur‐containing molecules with NO/NO₂ in combustion

Cited by 4 publications

References 48 publications

Calculation of the anharmonic effect on hydrogen abstraction in the combustion mechanism of n‐propylbenzene

Calculation of the anharmonic effect on hydrogen abstraction in the combustion mechanism of n‐propylbenzene

Calculation of the anharmonic effect on the main reactions referring to ethylbenzene combustion mechanism

Research of kinetics and thermodynamics of reaction related to NH3/DME mixed combustion

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Calculation of anharmonic effect on the reactions of small sulfur‐containing molecules with NO/NO2 in combustion

Cited by 4 publications

References 48 publications

Calculation of the anharmonic effect on hydrogen abstraction in the combustion mechanism of n‐propylbenzene

Calculation of the anharmonic effect on hydrogen abstraction in the combustion mechanism of n‐propylbenzene

Calculation of the anharmonic effect on the main reactions referring to ethylbenzene combustion mechanism

Research of kinetics and thermodynamics of reaction related to NH3/DME mixed combustion

Contact Info

Product

Resources

About

Calculation of anharmonic effect on the reactions of small sulfur‐containing molecules with NO/NO₂ in combustion