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

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.

Keywords

• molecular dynamics
• potassium fluoride
• hydration phenomenon
• self-diffusion coefficient
• dielectric constant
• energy storage system