Calculation of the anharmonic effect on the main reactions referring to nitrous oxide in nitrogen-containing combustion mechanism

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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.

“…For the sake of obtaining the kinetic parameters of the reaction mechanism, the Arrhenius equation is shown below:

k = A T^{n} e^{- \frac{E_{a}}{italicRT}},

where

A

represents the pre‐exponential factor,

n

represents the temperature exponent,

E_{a}

represents the activation energy, and

R

represents the universal gas constant (8.314 J·mol −1 ·K −1 ) [ 24,25,27,28 ] .…”

Section: Methodsmentioning

confidence: 99%

Section: Kinetic Parameters and Thermodynamicmentioning

confidence: 99%

Section: Kinetic Parameters and Thermodynamicmentioning

confidence: 99%

mentioning

confidence: 99%

See 2 more Smart Citations

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

Song

Wang

et al. 2022

Self Cite

“…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 JÁmol À1 ÁK À1 ), respectively [28,37,38,[41][42][43].…”

Section: Kinetic Parameters and Thermodynamicmentioning

confidence: 99%

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

Xu,

Song,

et al. 2023

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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.

Theoretical calculations and anahrmonic effect analysis for the conversion of nitrogen radical in burning reaction

Xia

Chen

et al. 2021

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The purpose of this research is that clearly comprehends the conversion and reaction mechanism of N radical in burning reaction. The harmonic and anharmonic rate constants of the related reactions were calculated by the transition state (TS) theory and Yao and Lin (YL) method. And the kinetic and thermodynamic parameters considering anharmonic and harmonic factor were fitted respectively. In conclusion, the anharmonic effect cannot be ignored on the reaction process of N radical conversion. Besides, the simulation by CHEMKIN will be carried out by the fitted results in the future work.Therefore, the calculation can provide theoretical basis for the further research of the N-related reactions, such as on the aspect of the removal of NOx.