Regensburg 2025 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 4: Solid-Liquid Interfaces: Structure

O 4.10: Vortrag

Montag, 17. März 2025, 12:45–13:00, H4

Structural and dynamical properties of the Solvated Electron From Ab Initio Molecular Dynamics Simulations — •Anna Karolyna Macieira Silva Gomes and Marialore Sulpizi — Ruhr-University Bochum, Bochum, Germany

The solvated electron is a critical species in plasma/liquid and plasma/solid/liquid interfaces, serving as the primary reducing agent generated at plasma electrodes in contact with liquids. Recently, experimental studies have revealed differences in the properties of solvated electrons formed via plasma compared to other methods, such as water radiolysis. It has been proposed that the unique conditions at plasma interfaces, including electric fields, may alter the electron's solvation properties.

Despite extensive investigations into solvated electrons, their behavior in the presence of electric fields remains unexplored. This project employs atomistic molecular dynamics simulations to explore the influence of electric fields on the structure and dynamics of solvated electrons in aqueous solutions. Ab Initio Molecular Dynamics (AIMD), utilizing hybrid functionals, have been shown to offer a accurate approach to modeling the electronic properties of this system, while remaining computationally feasible for capturing relevant time and length scales.

Keywords: Solvated Electron; AIMD; Plasma Chemistry; Electric Fields