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O: Fachverband Oberflächenphysik

O 60: Solid-Liquid Interfaces III: Reactions and Electrochemistry

O 60.2: Talk

Wednesday, March 20, 2024, 15:15–15:30, MA 042

Oxidation of functionalized monolayers on gold in classical molecular dynamics (MD) — •Ludwig Ahrens-Iwers, Gregor Vonbun-Feldbauer, and Robert Meißner — Hamburg University of Technology, Hamburg, Germany

Monolayers of thiols can self-assemble on gold surfaces. If they are functionalized with ferrocene, this functional group can oxidize and transfer an electron to the gold surface in the process. In order to allow an electron transfer in classical MD, partial charges of gold atoms are modeled using the constant potential method (CPM) which distributes charges on metal electrodes. The charge transfer from the ferrocene to the gold surface is modeled using free energy perturbation methods giving access to the reduction potential.

As an implementation of the CPM, the ELECTRODE package for the MD code LAMMPS is presented[1]. This package features a particle-mesh solver to greatly reduce computation times of the long-range Coulomb interactions[2].

[1] L. Ahrens-Iwers et al., J. Chem. Phys. 157, 084801 (2022)

[2] L. Ahrens-Iwers, R. Meißner, J. Chem. Phys. 155, 104104 (2021)

Keywords: molecular dynamics; constant potential; self-assembled monolayers; electro-chemistry; reduction potential