Molecular dynamics modelling of the structural, dynamic, and dielectric properties of the LiF - ethylene carbonate energy storage system at various temperatures

Abstract

Lithium-ion batteries (LIBs) play a vital role in advancing the hybrid industry, especially in electric vehicles, as clean and sustainable electrochemical energy sources. However, the prevalent use of organic solvents in the liquid electrolytes of these energy storage systems raises environmental concerns. In this study, we investigated the impact of a polar aprotic solvent, ethylene carbonate (EC), on the structural, dynamic and dielectric properties of the LiF electrolyte using molecular dynamics simulations. By employing the CHARMM 36 force field, our goal was to comprehend the various physicochemical phenomena occurring in this electrolytic system across different temperatures within the saturation region. The structural properties were analyzed through the computation of the radial distribution function (RDF) for various pairs, while the dynamic and dielectric behaviors were elucidated by simulating the self-diffusion coefficient (D) and the dielectric constant (ε).

Keywords

• molecular dynamics
• energy storage
• solvation phenomenon
• lithium fluoride
• ethylene carbonate
• lithium-ion batteries