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Constant potential simulations on a mesh
Citation Link: https://doi.org/10.15480/882.3806
Publikationstyp
Journal Article
Date Issued
2021-09-08
Sprache
English
Author(s)
TORE-DOI
Journal
Volume
155
Issue
10
Article Number
104104
Citation
Journal of Chemical Physics 155 (10): 104104 (2021-09-14)
Publisher DOI
Scopus ID
Publisher
American Institut of Physics
Molecular dynamics simulations in a constant potential ensemble are an increasingly important tool to investigate charging mechanisms in next-generation energy storage devices. We present a highly efficient approach to compute electrostatic interactions in simulations employing a constant potential method (CPM) by introducing a particle-particle particle-mesh solver specifically designed for treating long-range interactions in a CPM. Moreover, we present evidence that a dipole correction term—commonly used in simulations with a slab-like geometry—must be used with caution if it is also to be used within a CPM. It is demonstrated that artifacts arising from the usage of the dipole correction term can be circumvented by enforcing a charge neutrality condition in the evaluation of the electrode charges at a given external potential.
DDC Class
600: Technik
620: Ingenieurwissenschaften
Publication version
publishedVersion
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