Molecular modelling of reactive oxygen and nitrogen species at the plasma-water interface

Low-temperature plasmas that are generated in N₂ and O₂ gas mixtures produce various reactive oxygen and nitrogen species (RONS), which have applications in health, agriculture, and environmental remediation. In these applications, plasma interacts with a liquid medium (e.g., water). Macroscopic plasma simulations are commonly used to model plasma-water systems. These macroscopic models require fundamental data such as collisional processes in the gas phase plasma and chemical processes at the interface with the liquid. The predictive power of such macroscopic models depends on the quality of such input data. Our focus is on understanding and quantifying the fundamental chemical and physical processes at the interface of plasma with water. These parameters are not available for all the reactive species of interest, and those that are available have limited accuracy. Our goal is to systematically investigate the interaction of RONS with liquid water. In this approach, we provide the fundamental data required for plasma fluid models (such as Henry constant, self-diffusion coefficient, etc.) using Molecular Dynamics and Continuous Fractional Component Monte Carlo techniques. In this talk, I will focus on the interaction mechanisms of Nitric Oxide and water. I will present the workflow for force field development for this species and quantitative results focusing on the absorption of this species, obtained using the newly developed force field.