Numerical study on interactions of atmospheric plasmas and vegetable oils by reactive molecular dynamic simulations
Shu‐Qi Tian, Xiaolong Wang, Yuantao Zhang
Abstract
Abstract 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 abstraction from fatty acids, then often resulting in the formation of double C═C bonds or conjugated double bonds. The insertion of functional groups, such as aldehyde and alcohol groups, and the detachment of the carboxyl group are also observed from the simulation. Based on the computational data the final products in PAO upon impact of ROS are given. Moreover, the dose effects of ROS on the oxidation processes are explored by changing the number of ROS in the simulation box. Usually, by increasing the number of ROS in the simulation, more reactive groups are generated in PAO, which are consistent with the experimental observation. This study unveils the formation and breaking of chemical bonds and the production of new reactive groups, which enables us to deeply understand the mechanisms of plasma pharmacy and plasma medicine.