Quantifying reaction rates in methane oxidation: atomistic simulations at high temperature

Abstract

This study presents a comprehensive analysis of methane oxidation at high temperatures (2500 K–3500 K)—a critical process in atmospheric chemistry and energy production. Employing reactive molecular dynamics simulations, the research bridges the knowledge gap in understanding the complex reaction networks at these elevated temperatures. Key features include the identification of intermediate species and the simplification of the reaction networks through advanced simulation and post-processing techniques. Another focus of the study is on employing the Arrhenius equation for nonlinear curve fitting to determine activation energy and pre-exponential factors for various reactions. The analysis reveals that, despite temperature variations, there are 121 common reactions among the reduced reaction systems. This discovery revealed the underlying consistency in methane oxidation pathways across a range of high temperatures. The results of this research are vital for enhancing current models of methane oxidation, particularly in the context of improving combustion processes and deepening our understanding of atmospheric dynamics involving methane.