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Theoretical calculations and anahrmonic effect analysis for the conversion of nitrogen radical in burning reaction
Author(s) -
Yu Hongjing,
Xia Wenwen,
Chen Yuanpeng,
Yao Li
Publication year - 2021
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.202000506
Subject(s) - chemistry , anharmonicity , work (physics) , thermodynamics , kinetic energy , basis (linear algebra) , reaction rate constant , computational chemistry , photochemistry , kinetics , quantum mechanics , physics , geometry , mathematics
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.