Effect of the reference choice on the contribution of molecular dipoles to the local electric potential

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...

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Autors principals:	Ludwig J V Ahrens-Iwers, Ole Nickel, Robert H Meißner
Format:	Artigo
Idioma:	Inglês
Publicat:	IOP Publishing 2025-01-01
Col·lecció:	Journal of Physics Communications
Matèries:	electric potential molecular dipole classical molecular dynamics computational surface science solid-liquid interfaces vapor-liquid interfaces
Accés en línia:	https://doi.org/10.1088/2399-6528/adc538
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