Enhancing Mass Transfer of Reactive Oxygen and Nitrogen Species in Plasma‐Activated Water: A Molecular Dynamics Study on the Impact of Plasma Electric Fields

ABSTRACT This study investigates the impact of plasma electric fields on the mass transfer characteristics of reactive oxygen and nitrogen species (RONS), specifically NO 2 and O 3 , in water using molecular dynamics simulations. The results demonstrate that the plasma electric field significantly increases the thickness of the Gibbs Dividing Surface, reduces surface tension at the gas–liquid interface, and disrupts the hydrogen bond network. These changes lead to an enhanced solubility and self‐diffusion coefficient for both NO 2 and O 3 . Due to stronger dipole–dipole interactions, NO 2 exhibits superior mass transfer performance compared to O₃. This research provides theoretical support for the application of plasma‐activated water technology.