Regensburg 2022 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 31: Solid-Liquid Interfaces 3: Reactions and Electrochemistry

O 31.2: Vortrag

Dienstag, 6. September 2022, 11:00–11:15, S054

Electrostatic potentials in molecular dynamics — •Ludwig Ahrens-Iwers¹, Gregor Vonbun-Feldbauer¹, and Robert Meißner² — ¹Institute of Advanced Ceramics, Hamburg University of Technology, Hamburg, Germany — ²Institute of Polymers and Composites, Hamburg University of Technology, Hamburg, Germany

Molecular dynamics (MD) simulations in a constant potential ensemble are an increasingly important tool to investigate charging mechanisms in next-generation energy storage devices. The constant potential method (CPM) can be used in classical MD to model metallic electrodes at an electrostatic potential. In this method, charges of individual electrode atoms are set to meet the applied potential. Unfortunately, existing implementations are either highly specialized or not very performant.

As a new implementation of the CPM, the ELECTRODE package for the MD code LAMMPS is presented. This package integrates a particle-mesh solver to greatly reduce computation times of the long-range Coulomb interactions. Further, a dipole correction that is required for systems with a slab geometry is included. In addition to the CPM, the code features a constant charge method which distributes the charges within each electrode as well as a thermopotentiostat that utilizes the CPM algorithm. Moreover, the integration in LAMMPS allows the use of many tools from the base code and other packages.