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

Abstract

AbstractThis 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.