Simulation on oily contamination removal by ozone using molecular dynamics

Abstract

Ozone (O3) is characteristic of high oxidative activity. It displays a high potential value in sterilization and decontamination. Although O3 has been widely investigated for its efficiency and environmentally friendly effectiveness, the fundamental issue regarding the complicated microscopic interaction mechanism between O3 and contaminant molecules remains largely unaddressed. We addressed this knowledge gap through molecular dynamics (MD) simulation at the molecular scale. Results indicated that five representative hydrocarbon molecules (n-hexadecane, phytane, terpane, naphthalin and acenaphthylene) on a rough silica (SiO2) surface were almost removed after about 300 ps simulation. And the aromatic molecules were easier to be removed than aliphatic ones. The hydroxyl oxidation reaction was demonstrated as a predominant mechanism. As the large dose of O3 was supplied by atmospheric air dielectric barrier discharge (DBD) plasma, this work provided an important theoretical reference for better using plasma technology for oily contaminant removal.