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O: Fachverband Oberflächenphysik

O 43: Mini-Symposium: Electrified solid-liquid interfaces II

O 43.3: Vortrag

Dienstag, 2. März 2021, 14:40–14:55, R1

Dielectric properties of nano-confined water: a canonical thermopotentiostat approach — •Florian Deißenbeck, Christoph Freysoldt, Mira Todorova, Jörg Neugebauer, and Stefan Wippermann — Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Str. 1, 40237 Düsseldorf

With the advent of robust techniques to apply electric fields in density-functional calculations, there has been continuous interest to use ab initio molecular dynamics (MD) simulations to study electrically triggered processes, such as electrochemical reactions. Here we introduce a novel approach to sample the canonical ensemble at constant temperature and applied electric potential [1]. Our thermopotentiostat approach can be straightforwardly implemented into any density-functional code. To demonstrate the power of our new approach, we compute the dielectric constant of nano-confined water without any assumptions for the dielectric volume. We show that the extremely low dielectric constant of nano-confined water is related to the existence of a dielectrically dead layer within interfacial water.

[1] F. Deißenbeck, C. Freysoldt, M. Todorova, J. Neugebauer, S. Wippermann, Phys. Rev. Lett. (submitted), arXiv:2003.08156