Issue 16, 2022

Molecular simulation of glycerol-derived triether podands for lithium ion solvation

Abstract

Solvate ionic liquids (ILs) are promising candidates for several applications due to their stability, high coulombic efficiency, and low volatility. In this work, we investigate the solvation of lithium-bistriflimide by different glycerol-derived triether solvents, using molecular dynamics simulations. Very strong interactions between Li+ and the solvent oxygen sites are found, leading to significant conformational changes in the solvent. By comparing the conformation of the neat solvents with their IL mixtures at different concentrations and temperatures, we find that the presence of Li+ induces a distinct crown-like structure in the solvent molecules. The Li+ cations and the surrounding solvent form a podand complex, which is stable even at elevated temperatures. These glycerol-derived solvents exhibit distinct interactions with Li+ cations which may be exploited in electrolytic applications or lithium recovery processes.

Graphical abstract: Molecular simulation of glycerol-derived triether podands for lithium ion solvation

Supplementary files

Article information

Article type
Paper
Submitted
08 Feb 2022
Accepted
29 Mar 2022
First published
30 Mar 2022

Phys. Chem. Chem. Phys., 2022,24, 9459-9466

Author version available

Molecular simulation of glycerol-derived triether podands for lithium ion solvation

G. D. Barbosa, J. E. Bara and C. H. Turner, Phys. Chem. Chem. Phys., 2022, 24, 9459 DOI: 10.1039/D2CP00646D

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