Investigation of structural, dynamic and dielectric properties of an aqueous potassium fluoride system at various concentrations by molecular dynamics simulations Scientific paper

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Published: Jun 30, 2024
Updated: 30.06.2024
DOI: https://doi.org/10.2298/JSC231106003L
Keywords:
molecular dynamics potassium fluoride hydration phenomenon self-diffusion coefficient dielectric constant energy storage system

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Ayoub Lahmidi
Hassan II University of Casabalanca, Morocco
https://orcid.org/0000-0002-9896-6625
Sanaa Rabii
Hassan II University of Casabalanca, Morocco
Abdelkbir Errougui
Hassan II University, Faculty of Sciences Ben M'Sick Bd Commandant Driss Al Harti, Casablanca 20670, Morocco
https://orcid.org/0000-0001-9972-7522
Samir Chtita
Hassan II University of Casabalanca, Morocco
https://orcid.org/0000-0003-2344-5101
Mhammed El Kouali
Hassan II University of Casabalanca, Morocco
https://orcid.org/0000-0002-7036-450X
Mohammed Talbi
Hassan II University of Casabalanca, Morocco

Abstract

Potassium-ion-based batteries have emerged as promising alternat­ives to traditional lithium-ion batteries for energy storage systems due to their affordability, wide accessibility and comparable chemical characteristics to lithium. This study employs molecular dynamics simulations to explore the physical phenomena of potassium fluoride in aqueous solutions. The inter­at­omic interactions were defined using the OPLS-AA force field, while the SPC/E water model and ions were represented as charged Lennard–Jones par­ticles. The simulations were conducted across concentrations ranging from 0.1 to 1.0 mol kg-1. The insights derived from this investigation provide valuable understanding into the behaviour of KF electrolytes and their potential utility in energy storage systems. A comprehensive comprehension of the impact of KF electrolyte concentration on structural, dynamic and dielectric properties is piv­otal for the design and optimization of potassium-ion batteries, as well as other electrochemical devices leveraging KF-based electrolytes. This research sig­nific­antly contributes to the ongoing endeavours aimed at developing efficient and economically viable energy storage solutions that transcend the confines of traditional lithium-ion batteries.

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[1]
A. Lahmidi, S. Rabii, A. Errougui, S. Chtita, M. El Kouali, and M. Talbi, “Investigation of structural, dynamic and dielectric properties of an aqueous potassium fluoride system at various concentrations by molecular dynamics simulations: Scientific paper”, J. Serb. Chem. Soc., Jun. 2024.
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Physical Chemistry
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