文献类型：期刊文献

英文题名：A Study of the Methane Oxidation Mechanism and Reaction Pathways Using Reactive Molecular Simulation and Nonlinear Manifold Learning

作者：Wang, Jiang Tang, Jiaxuan Chen, Fuye

第一作者：王江

通信作者：Wang, J[1]

机构：[1]Guizhou Inst Technol, Coll Sci, Guian New Dist 550025, Guizhou, Peoples R China

第一机构：贵州理工学院理学院

通信机构：corresponding author), Guizhou Inst Technol, Coll Sci, Guian New Dist 550025, Guizhou, Peoples R China.|贵州理工学院理学院;贵州理工学院;

年份：2024

卷号：9

期号：43

起止页码：43894-43907

外文期刊名：ACS OMEGA

收录：;Scopus(收录号：2-s2.0-85207787886);WOS:【SCI-EXPANDED(收录号:WOS:001338855200001)】；

基金：This material is based upon work supported by Guizhou Provincial Science and Technology Projects (Grant No. Qian Ke He Ji Chu-ZK [2022] Yi Ban 183) and High-Level Talent Startup Fund at Guizhou Institute of Technology (2023GCC054).

语种：英文

摘要：Methane, as the primary component of natural gas, is a vital energy resource extensively utilized through oxidation reactions. These reactions yield diverse radicals and molecules via varying intermediate reaction routes, contingent upon the oxidation conditions. In this study, we employ reactive molecular dynamics simulations to investigate the early-stage mechanism of methane oxidation across different temperatures and methane/oxygen conditions. Our analysis reveals distinct variations in species count, initial reaction times, and the spectrum of the main reactions/molecules under diverse conditions. Notably, both full oxidation of methane (FOM) and partial oxidation of methane (POM) are observed in all simulations, with FOM favored under high-temperature and fuel-lean conditions, while POM prevails in low-temperature and fuel-rich environments. Furthermore, we utilize nonlinear manifold learning techniques to extract a 2D manifold from the reaction state space, identifying two collective variables governing the reaction pathways. This research provides a systematic understanding of the initial stage mechanisms of methane oxidation under varying conditions, offering useful insights into chemical science and fuel engineering.