A semiclassical Thomas–Fermi model to tune the metallicity of electrodes in molecular simulations

Spurred by the increasing needs in electrochemical energy storage devices, the electrode/electrolyte interface has received a lot of interest in recent years. Molecular dynamics simulations play a prominent role in this field since they provide a microscopic picture of the mechanisms involved. The c...

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Veröffentlicht in:	The Journal of chemical physics 2020-11, Vol.153 (17), p.174704-174704
Hauptverfasser:	Scalfi, Laura, Dufils, Thomas, Reeves, Kyle G., Rotenberg, Benjamin, Salanne, Mathieu
Format:	Artikel
Sprache:	eng
Schlagworte:	Conductors Electric fields Electrodes Electrolytes Energy storage Interfacial properties Material properties Metallicity Molecular dynamics Physics Screening
Online-Zugang:	Volltext
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