Please use this identifier to cite or link to this item:
https://doi.org/10.15480/882.3806
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. |
URI: | http://hdl.handle.net/11420/10444 | 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: | ![]() |
Appears in Collections: | Publications with fulltext |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
5.0063381.pdf | Verlags-PDF | 5,14 MB | Adobe PDF | View/Open![]() |
Page view(s)
122
Last Week
0
0
Last month
4
4
checked on Apr 1, 2023
Download(s)
213
checked on Apr 1, 2023
SCOPUSTM
Citations
2
Last Week
0
0
Last month
0
0
checked on Jun 29, 2022
Google ScholarTM
Check
Note about this record
Cite this record
Export
This item is licensed under a Creative Commons License