Molecular Dynamics Simulations of the Solvation, Dynamics, and Dielectric Properties of the Energy Storage System {NaBF4 – Dimethyl Sulfoxide} at Different Temperatures

Abstract

Sodium-ion batteries have attracted significant attention as potential alternatives to lithium-ion batteries due to the abundance and low cost of sodium resources. Indeed, the electrolyte composition plays a crucial role in determining the performance and stability of sodium-ion batteries. We used a molecular dynamics approach to understand the solvation mechanisms related to the NaBF₄ electrolyte solution in dimethyl sulfoxide, a polar aprotic organic solvent widely used in rechargeable battery technology. The molecular simulations were performed using the GROMACS-2020–6 software package, with the GROMOS54a7 force field chosen to represent the different ions as charged Lennard–Jones particles. This method's performance enabled us to calculate this energy storage system's solvation shell structures, dynamics, and dielectric properties at various temperatures for the concentration C = 0.75 mol·L⁻¹ and atmospheric pressure. The molecular dynamics approach has provided valuable data for the design and optimization of sodium-ion battery electrolytes, thus contributing to the advancement of sodium-based rechargeable battery technology.