Investigating transport properties of Li ion inside EC/DEC/LiPF6 Electrolyte for application in Li ion battery: A molecular dynamics simulation study

Electrolyte is one of the main components of the lithium-ion batteries, which plays an important role in battery performance. The diffusion coefficient of lithium ions and the ionic conductivity of the electrolyte solution are the most important characteristics of a suitable electrolyte. In this study, molecular dynamics simulation is applied to simulate a mixture of ethylene carbonate (EC) and diethyl carbonate (DEC) as a suitable solvent at the presence of LiPF6 electrolyte. The diffusion coefficients of lithium ion and conductivity of the electrolytes at the present of EC/DEC solvent at three temperatures of 283, 300 and 313 K is calculated. Based on the results, DEC molecules increase the diffusion coefficients and conductivity of the two-component electrolyte solution. In addition, by increasing the temperature, the diffusion coefficients and conductivity increases. Calculated results are in good agreement with the experimental studies.