Oxidation Mechanisms of Low Molecular Valeric Acidic Compounds in Coal Spontaneous Combustion

Coal spontaneous combustion seriously threatens the safety of coal mine production, and studies on low molecular compounds in coal spontaneous combustion are limited. The chemical reaction process of low molecular compound valeric acid in coal spontaneous combustion was studied using B3LYP/6-311G quantum chemical density functional theory. The mechanism of valeric acid in coal spontaneous combustion was disclosed, which is the process of chemical bond formation and breakage. The findings implied that the active sites of valeric acid during combustion are C1, C5, C8, and C11 atoms. Twelve reaction channels have also been theoretically determined in the following order: Path6 > Path3 > Path8 > Path5 > Path4 > Path1 > Path11 > Path10 > Path9 > Path12 > Path7 > Path2. This is significant for developing low molecular spontaneous combustion inhibitors and preventing coal spontaneous combustion.