Molecular dynamics of liquid-electrode interface by integrating Coulomb interaction into universal neural network potential

Bibliographische Detailangaben
Veröffentlicht in:	Journal of computational chemistry. - 1984. - 45(2024), 32 vom: 15. Dez., Seite 2805-2811
1. Verfasser:	Hisama, Kaoru (VerfasserIn)
Weitere Verfasser:	Valadez Huerta, Gerardo, Koyama, Michihisa
Format:	Online-Aufsatz
Sprache:	English
Veröffentlicht:	2024
Zugriff auf das übergeordnete Werk:	Journal of computational chemistry
Schlagworte:	Journal Article electric double layer graphene oxide neural network potential

Beschreibung
Zusammenfassung:	© 2024 The Author(s). Journal of Computational Chemistry published by Wiley Periodicals LLC. Computational understanding of the liquid-electrode interface faces challenges in efficiently incorporating reactive force fields and electrostatic potentials within reasonable computational costs. Although universal neural network potentials (UNNPs), representing pretrained machine learning interatomic potentials, are emerging, current UNNP models lack explicit treatment of Coulomb potentials, and methods for integrating additional charges on the electrode remain to be established. We propose a method to analyze liquid-electrode interfaces by integrating a UNNP, known as the preferred potential, with Coulomb potentials using the ONIOM method. This approach extends the applicability of UNNPs to electrode-liquid interface systems. Through molecular dynamics simulations of graphene-water and graphene oxide (GO)-water interfaces, we demonstrate the effectiveness of our method. Our findings emphasize the necessity of incorporating long-range Coulomb potentials into the water potential to accurately describe water polarization at the interface. Furthermore, we observe that functional groups on the GO electrode influence both polarization and capacitance
Beschreibung:	Date Revised 08.11.2024 published: Print-Electronic Citation Status PubMed-not-MEDLINE
ISSN:	1096-987X
DOI:	10.1002/jcc.27487