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O: Fachverband Oberflächenphysik

O 69: Poster: Solid-Liquid Interfaces

O 69.4: Poster

Wednesday, March 29, 2023, 18:00–20:00, P2/EG

Atomistic electric double layer modeling of water/metal interfaces from AIMD and continuum approaches — •Sung Sakong and Axel Groß — Ulm University, Ulm, Germany

Electrochemical interfaces are typically associated with forming an electric double layer (EDL) whose theoretical modeling requires an appropriate description of the polarization of the electrode and the electrolyte. In principle, ab initio molecular dynamics (AIMD) simulations are the natural choice as they reliably treat the competing water-water and water-metal interactions and explicitly consider the electronic degrees of freedom [1]. However, this approach is computationally still very demanding and only allows simulations of relatively small canonical ensembles for limited simulation times. Thus, there is a need for computationally less demanding but still reliable approaches to model the EDL. By comparing EDL properties calculated from a continuum method based on a grand canonical scheme [2] with ab initio atomistic approaches [3], we will provide an outlook on possible future directions in the EDL modeling [4].

[1] A. Groß and S. Sakong, Chem. Rev. 122 , 10746 (2022).

[2] S. Sakong et al., Curr. Opinion Electrochem. 33, 100953 (2022).

[3] S. Sakong, A. Groß, Phys. Chem. Chem. Phys. 22, 10431 (2020).

[4] A. Groß and S. Sakong, Curr. Opinion Electrochem. 14, 1 (2019).