Molecular dynamics simulation was carried out on 12 aprotic heterocyclic anion ionic liquid based electrolyte systems and (methyloxymethyl)triethylphosphonium triazolide was found to have the best performance.
Significance and Impact
Self-diffusivities, lithium transference numbers and free volumes were computed for each system and fundamental understanding of the performance was provided.
- It was found that the lithium solvation environment depends just on the anion structures, whereas IL cation has negligible influence.
- The addition of lithium to the ionic liquids lowers the free volume, which correlates with the reduction in dynamics.