Predicting Absorption and Diffusion of Plasma-Generated O( ³ P), O( ¹ D), and Other RONS in Aqueous Environments Using Molecular Simulations

D) with water to account for quantum-state-dependent interactions. Using these force fields, we provide the first estimates of temperature- and quantum-state-dependent self-diffusion and Henry coefficients of atomic oxygen in aqueous environments. Building upon these results, we propose a general framework to estimate the solubility and diffusion of other plasma-generated charge-neutral RONS in water by representing each species as a charge-neutral Lennard-Jones particle. The influence of particle size, solute-solvent interaction strength, and temperature on the transport and thermodynamic properties of RONS was systematically investigated. This approach enables the estimation of the Henry coefficients and the diffusion coefficients of RONS in water based on particle size, solute-solvent interactions, and temperature. These estimates provide key parameters for device-level plasma-liquid simulations and offer molecular-scale insight for interpreting experimental findings.