Insights into the degradation mechanism of saturated alkanes in petroleum through ozone/persulfate coupled oxidation using reactive force field potential

Ozone/persulfate coupled oxidation is a highly effective method for remediating petroleum-contaminated soils, mainly driven by radical oxidation. However, research on the conversion of hydroxyl radicals (•OH) and sulfate radicals (SO₄^•−) and the microscopic mechanisms through which radicals degrade saturated alkanes in petroleum is limited. This study utilizes the reactive force field potential to investigate the oxidation differences among isomers, the coupled mechanisms of radicals, and the atomic evolution during the degradation of saturated alkanes. The interconversion between •OH and SO₄^•− enhances the benefits of both rapid oxidations from the ozone and the stability of the persulfate system. The radical degradation of saturated alkanes in the coupled oxidation system involves two oxygenation reactions and two dehydrogenation reactions. During the degradation process, •OH displays higher oxidization efficiency for long-chain alkanes, while SO₄^•− exhibits greater degradation efficiency for short-chain alkanes. This study provides new insights into the atomic evolution during the coupled oxidation of saturated alkanes.