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Publisher DOI: 10.1063/5.0099239
arXiv ID: 2203.15461v3
Title: ELECTRODE: an electrochemistry package for atomistic simulations
Language: English
Authors: Ahrens-Iwers, Ludwig 
Janssen, Mathijs 
Tee, Shern Ren 
Meißner, Robert  
Keywords: Physics - Chemical Physics; Physics - Computational Physics
Issue Date: 25-Aug-2022
Publisher: American Institute of Physics
Source: Journal of Chemical Physics 157 (8): 084801 (2022)
Abstract (english): 
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the behavior of ionic liquids or water-in-salt electrolytes in supercapacitors and batteries. The CPM models conductive electrodes by updating charges of individual electrode atoms according to the applied electric potential and the (time-dependent) local electrolyte structure. Here we present a feature-rich CPM implementation, called ELECTRODE, for the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), which includes a constrained charge method and a thermo-potentiostat. The ELECTRODE package also contains a finite-field approach, multiple corrections for non-periodic boundary conditions of the particle-particle particle-mesh solver, and a Thomas-Fermi model for using non-ideal metals as electrodes. We demonstrate the capabilities of this implementation for a parallel-plate electrical double-layer capacitor, for which we have investigated the charging times with the different implemented methods and found an interesting relationship between water and ionic dipole relaxations. To prove the validity of the one-dimensional correction for the long-range electrostatics, we estimated the vacuum capacitance of two co-axial carbon nanotubes and compared it to structureless cylinders, for which an analytical expression exists. In summary, the ELECTRODE package enables efficient electrochemical simulations using state-of-the-art methods, allowing one to simulate even heterogeneous electrodes. Moreover, it allows unveiling more rigorously how electrode curvature affects the capacitance with the one-dimensional correction.
DOI: 10.15480/882.4581
ISSN: 1089-7690
Journal: The journal of chemical physics 
Institute: Kunststoffe und Verbundwerkstoffe M-11 
Document Type: Article
Project: SFB 986: Teilprojekt B10 - Funktionalisierung von hierarchischen nanoporösen Metallen durch aktive organische Filme 
License: CC BY 4.0 (Attribution) CC BY 4.0 (Attribution)
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