Computing solubility and transport properties of plasma species in aqueous solution using Molecular Dynamics and Monte Carlo simulations: hydrogen peroxide as an example.

Low temperature plasmas generated in ambient air or in argon or helium flowing into ambient air (or other gas mixtures) are efficient sources of producing a very reactive chemical composition including oxygen- and nitrogen- based radicals in the gas phase. In contact with liquid water, reactivity is transferred from the gas phase to water. This has opened new promising applications in health, in agriculture, and for environmental remediation. Although many advances have been made in the past decade to investigate the plasma-water interface both experimentally and with the help of computational fluid-type models, our current undertesting remains limited as on the one hand plasma diagnostics and real time measurements are extremely challenging due to the multiphase nature of the plasma-liquid systems, and on the other hand fluid-type models of plasma-liquid systems lack fundamental data at the interface and in the liquid phase. Our goal is to develop a bottom-up approach to systematically investigate the interaction of plasma species with liquid water with the purpose of providing this fundamental data (e.g., diffusion coefficient, solubility, viscosity, etc.). In this approach, we employ a combination of quantum chemistry methods (such as Density Functional Theory), Molecular Dynamics, and Monte Carlo methods. In this talk, we present the workflow for hydrogen peroxide which is one of the long-lived plasma species and we discuss the results by comparing with experimental values.