Influence of reactive oxygen species concentration and ambient temperature on the evolution of chemical bonds during plasma cleaning: a molecular dynamics simulation

The research on plasma chemistry involved in the formation and dissociation of abundant chemical bonds is fundamental to developing plasma cleaning. To understand the influence of reactive oxygen species' concentration and ambient temperature on the evolution behavior of the chemical bond during plasma cleaning, microscopic reaction models between organic contaminants and reactive oxygen species were established and performed by reactive molecular dynamics. Dibutyl phthalate, as a representative organic contaminant, was selected as the research object. The simulation results suggested that hydrogen bonds between hydroxyl radicals reduced the mobility of reactive species, resulting in the cleaning ability of hydroxyl radicals being much lower than atomic oxygen and ozone radicals. The concentration of reactive species dominated the efficiency of plasma cleaning, and the increase in ambient temperature further improved the cleaning ability. C–H, C–C and C–O bonds were gradually oxidized to C[double bond, length as m-dash]C, C–O, C[double bond, length as m-dash]O and O–H bonds by hydrogen abstraction reaction during the reaction of reactive species with organic contaminants. An increase in ambient temperature induced the possibility of benzene ring destruction under the action of reactive species, which was considered a method of complete dissociation of aromatic hydrocarbons.