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Updated: Feb 4, 2026

Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature
Published on: December 20, 2016
A molecular dynamics study of lithium-containing aprotic heterocyclic ionic liquid electrolytes
Tuanan C Lourenço1, Yong Zhang2, Luciano T Costa1
1Instituto de Química, Universidade Federal Fluminense-Outeiro de São João Batista, s/n CEP:24020-141, Niterói, RJ, Brazil.
Abstract:
Classical molecular dynamics simulations were performed on twelve different ionic liquids containing aprotic heterocyclic anions doped with Li+. These ionic liquids have been shown to be promising electrolytes for lithium ion batteries. Self-diffusivities, lithium transference numbers, densities, and free volumes were computed as a function of lithium concentration. The dynamics and free volume decreased with increasing lithium concentration, and the trends were rationalized by examining the changes to the liquid structure. Of those examined in the present work, it was found that (methyloxymethyl)triethylphosphonium triazolide ionic liquids have the overall best performance.
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