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Publisher DOI: 10.1063/5.0063381
Title: Constant potential simulations on a mesh
Language: English
Authors: Ahrens-Iwers, Ludwig 
Meißner, Robert  
Issue Date: 8-Sep-2021
Publisher: American Institut of Physics
Source: Journal of Chemical Physics 155 (10): 104104 (2021-09-14)
Abstract (english): 
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.
DOI: 10.15480/882.3806
ISSN: 1089-7690
Journal: The journal of chemical physics 
Institute: Keramische Hochleistungswerkstoffe M-9 
Kunststoffe und Verbundwerkstoffe M-11 
Document Type: Article
Project: SFB 986: Teilprojekt B10 - Funktionalisierung von hierarchischen nanoporösen Metallen durch aktive organische Filme 
Graduiertenkolleg 2462: Prozesse in natürlichen und technischen Partikel-Fluid-Systemen (PintPFS) 
Funded by: Deutsche Forschungsgemeinschaft (DFG) 
License: CC BY 4.0 (Attribution) CC BY 4.0 (Attribution)
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