Dresden 2026 – scientific programme
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O: Fachverband Oberflächenphysik
O 36: Focus Session: Mineral-water interfaces II
O 36.1: Invited Talk
Tuesday, March 10, 2026, 10:30–11:00, HSZ/0403
Acidity in nanoconfinement from ab initio and NNPs simulations — Anthony Baldo2, Muhammad Saleh1, Kevin Leung2, and •Marialore Sulpizi1 — 1Department of Physics and Astronomy, Ruhr-University Bochum, Universitätsstraße 150, 44801 Bochum, Germany — 2Geochemistry Department, Sandia National Laboratories, Albuquerque, New Mexico, USA
Chemical and physical properties in nanoconfined systems may substantially differ from bulk, a phenomenon that can be exploited for the development of new industrial processes for energy generation and storage. Here we consider the specific behavior of acids within silica nanopores, a topic of relevance to the geochemistry and the nanofluids communities.
Starting from ab initio molecular dynamics simulations we develop neural network potentials (NNPs) capable of describing the solid/liquid interfaces and the nanoconfined liquids* behavior over a wide range of temperatures. These NNPs can capture the change in acidity constants when e,g acetic acid is confined in nanoscale slit or when it approaches the interface. Our approach can be further extended to more complex geometries and solution compositions.
Keywords: ab initio molecular dynamics; neural network potentials; silca nanopores; oxides/water interfaces; acidity constants