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PLV: Plenarvorträge

PV VIII

PLV PV VIII: Plenary Talk

Thursday, March 12, 2026, 08:30–09:15, HSZ/AUDI

Insights into aqueous solution oxide interfaces from ab initio neural network potential molecular dynamics — •Annabella Selloni — Princeton University, Department of Chemistry, Princeton, NJ, United States

Aqueous solution-oxide interfaces play a critical role in many environmental, biological, and energy-relevant processes. Molecular dynamics (MD) simulations employing ab initio based deep neural network potentials (DPs) have recently emerged as a valuable approach to complement experimental observations and obtain detailed molecular scale insights. In this talk, I shall discuss recent applications of DP-MD to understand the structure and properties of aqueous solution-oxide interfaces. Focusing on titanium dioxide, a prototypical metal oxide with a prominent role in energy applications, specific topics will include characterization of the electrified TiO2-electrolyte interface, and the effects of organic compounds such as formic acid and methanol on the structure and chemistry of water at the interface.

Keywords: aqueous solutions - metal oxide interfaces; Ab Initio Molecular Dynamics; Machine Learning potentials; Water dissociation; TiO2