Plasma medicine is a rapidly growing multidisciplinary field. Recently, experimental observations have shown that plasma-activated oil (PAO) with high reactive activity can effectively promote wound healing. In this study, a reactive molecular dynamic (MD) simulation is performed to investigate the interactions of reactive oxygen species (ROS), such as O, OH, and O 3 produced in atmospheric plasmas, and fatty acids in vegetable oils with the ReaxFF field. The reaction processes of the chemical bond breaking and formation of fatty acids upon impact by the ROS are deeply explored. The simulation shows that the reactions typically start with the H
In recent years, the interactions of cold atmospheric plasma (CAP) and liquids have attracted increasing attention and shown great advantages in plasma medicine. In this study, a CAP jet produced by Ar + O2 gas discharge was used to treat perilla seed oil (PSO) to produce plenty of new reactive groups with the formation of plasma-activated perilla seed oil (PAPSO). A significant decrease in unsaturated fatty acids and saturated fatty acids is observed by experimental diagnostic, embodied in the dissociation of double C=C bonds, the breaking of C–H bonds, and the formation of O–H, C–O bonds with the production of peroxides and carboxylic acids in PAPSO, which is proved to be stable for at least three months. Reactive molecular dynamic simulation was performed to explore the interaction details of reactive oxygen species in CAP and five fatty acids in PSO. The dissociation of double C=C bonds, the H abstraction from fatty acids, and some other reactions are also observed in the simulation, resulting in the formation of aldehyde, ketone, alcohol groups, and small molecule carboxylic acids, which show good agreement with experimental diagnostic. This study provides comprehensive insight into the generation of PAPSO, unveiling the formation and breaking of chemical bonds and the production of new reactive groups, which deepens the understanding of the interactions of CAP and liquids.
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