A ReaxFF molecular dynamics study of insulation paper modification by plasma ROS

Abstract

Cold atmospheric-pressure plasma is used widely for treating material surfaces and can be considered for modifying insulation paper (IP) to improve its surface performance. However, the mechanism for interaction between reactive oxygen species (ROS), which are the dominant components of such plasma, and IP is important for setting experimental parameter values but is difficult to observe experimentally. In this paper, reactive force field molecular simulation technology is used to study the mechanism for interaction between ROS (O atoms, OH radicals, and H2O2 molecules) and cellulose, which is the main component of IP. The results show that the ROS can abstract H atoms, and the H2O2 molecules can also abstract hydroxyl groups from a cellulose chain, resulting in changes to the cellulose chain structure, such as reductions of the hydroxyl groups and pyran rings and formations of aldehyde and vinyl groups. The three types of ROS exhibit different reactivities when reacting with the cellulose chain, and the difficulty of breaking different bonds therein also differs, which influences how the chemical groups change the cellulose chain. This study provides basic insight into the mechanism for interaction between ROS and IP at the atomic level as well as offering some guidance for practical experiments.