Options
Effect of the reference choice on the contribution of molecular dipoles to the local electric potential
Citation Link: https://doi.org/10.15480/882.15102
Publikationstyp
Journal Article
Date Issued
2025-04-04
Sprache
English
TORE-DOI
Volume
9
Issue
4
Article Number
041001
Citation
Journal of Physics Communications 9 (4): 041001 (2025)
Publisher DOI
Scopus ID
Publisher
IOP Publishing Ltd.
The profile of the electric potential at interfaces is often employed in discussions of classical molecular dynamics models. However, in contrast to the total potential, the contribution of molecular dipoles to the potential depends on the choice of an arbitrary reference point within molecules. We show both analytically and in a simulation how this choice affects the dipole contribution in the bulk. The analytic derivation pinpoints the origin of the changes in the dipole contribution. The simulation verifies the analytic expression and shows the exact influence of the chosen molecular reference. This work highlights the inherent issues of the dipole contribution to the electric potential.
Subjects
classical molecular dynamics | computational surface science | electric potential | molecular dipole | solid-liquid interfaces | vapor-liquid interfaces
DDC Class
539: Matter; Molecular Physics; Atomic and Nuclear physics; Radiation; Quantum Physics
530: Physics
519: Applied Mathematics, Probabilities
Publication version
publishedVersion
Loading...
Name
Ahrens-Iwers_2025_J._Phys._Commun._9_041001.pdf
Type
Main Article
Size
518.81 KB
Format
Adobe PDF