화학공학소재연구정보센터
Chemical Physics Letters, Vol.703, 97-105, 2018
Theoretical studies of anharmonic effect on the main reactions involving in NO2 in fuel burning
Using the transition state (TS) theory, the anharmonic and harmonic rate constant are calculated by means of Yao and Lin method for the main reactions related to nitrogen dioxide (NO2) in fuel combustion processes, respectively. A junction occurs between the anharmonic and harmonic rate constant for some bimolecular reactions, and the anharmonic rate constant is higher than the harmonic rate constant at low temperature, normally. The anharmonic effect of those reactions is significant and can't be neglected at high temperature. Moreover, the modification of the existing reaction mechanisms referring to NO2 in fuel combustion processes is achieved through rate constant. (C) 2018 Elsevier B.V. All rights reserved.