Study on the spontaneous combustion and oxidation mechanism of low molecular ketone compounds in coal

Abstract

Many scholars at home and abroad mainly focus on the macromolecular structure of coal and the change of chemical bonds connecting its basic structural units in the process of coal spontaneous combustion. The effect of low molecular compounds in coal on coal spontaneous combustion and the mechanism of low molecular spontaneous combustion have not been reported. In order to solve these problems, the chemical reaction process and mechanism of low molecular compound 3-pentanone in coal spontaneous combustion were studied by using the theory of quantum chemistry. The results show that the active sites of low molecular compound 3-pentanone in coal are C3 and C10 atoms in the process of spontaneous combustion. The oxidation mechanism of 3-pentanone in coal spontaneous combustion is also revealed, and the priority order of each reaction channel is determined: Path 5 > Path 2 > Path 1 > Path 3 > Path 4. It lays a theoretical foundation for the prevention and control of coal spontaneous combustion and guides the development of low molecular spontaneous combustion inhibitors.