Study on combustion reaction products and free radicals of aliphatic hydrocarbon functional groups in coal based on ML potential MD.

ABSTRACT: The Gas-phase products generated by aliphatic hydrocarbon functional groups during the spontaneous combustion of coal represent a significant source of environmental pollution. A primary focus of contemporary research is the investigation of their microscopic reaction pathways and the dynamics of free radical transformations. This study examines the combustion and pyrolysis reaction mechanisms of three distinct aliphatic hydrocarbon functional groups utilising the Machine Learning Potential Molecular Dynamics (ML potential MD) method, with validation conducted through thermogravimetric-Fourier transform infrared spectroscopy (TG-FTIR) and in-situ FTIR experiments. The findings suggest that the reactivity of the ‒CH group is the highest, followed by ‒CH₂, while ‒CH₃ ex

SUBMITTER: Jia J 

PROVIDER: S-EPMC11933334 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature