Effect of salt concentration on properties of mixed carbonate-based electrolyte for Li-ion batteries: a molecular dynamics simulation study

In this work, a computational framework is proposed by utilizing molecular dynamics simulation to explore the existing relation between molecular structure and ionic conductivity of the electrolyte system [LiPF6+(EC+DMC 1:1)] consisting of a mixture of cyclic ethylene carbonate (EC) and acyclic dimethyl carbonate (DMC) solvents and lithium hexafluorophosphate (LiPF6) salt to propose as a novel mixed organic solvent-based electrolytes to promote the performance of lithium-ion batteries (LIBs). To acquire a clear understanding of the structural and transport properties of the designed electrolytes, quantum chemistry (QC) calculations and molecular dynamics (MD) simulation are used. In the first step, the accurate molecular structures of the studied electrolytes in addition to their corresponding atomic partial charges are evaluated. The MD simulations are performed at 330 K varying the LiPF(6)concentration (0.5 M to 2.2 M). Analysis of the obtained results indicated that ionic diffusivity and conductivity of the electrolytes are dependent on the structure of solvated ions and lithium salt (LiPF6) concentration. It is found that the obtained MD simulation results are in reasonable agreement with experimental results.