Calculation of anharmonic effect of the reactions related to NO2 in fuel combustion mechanism

According to the existing combustion mechanisms, the main reactions related to NO2 have been investigated in this research. Based on the transition state theory, the YL method proposed by Yao and Lin is utilized to obtain both the anharmonic and harmonic rate constants in a canonical system, respectively. The anharmonic effect of these reactions is also examined by comparing the anharmonic rate constant with the harmonic rate constant. The calculations indicate that there is a junction between the anharmonic and harmonic rate constants, and the anharmonic rate is lower than the harmonic one at high temperature. The results show that the anharmonic effect is significant and cannot be ignored, especially at high temperature. Finally, inspired by the least square idea, the kinetics and thermodynamic parameters of reaction mechanism involving NO2 are also given in fuel combustion processes. (C) 2019 Author(s).