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Coles_2019_LiTEG.pdf (3.78 MB)

Simulation of a Solvate Ionic Liquid at a Polarisable Electrode with a Constant Potential

revised on 27.01.2019, 23:43 and posted on 28.01.2019, 16:15 by Samuel W. Coles, Vladislav Ivanistsev
In this article we discuss the nanostructure and calculated the capacitance of a solvate ionic liquid–electrode interfaces, where the electrode has a constant potential, and is thus inherently polarisable. Lithium ions from the lithium
glyme solvate ionic liquid are found within 0.5 nm of the electrode at all voltages studied, however, their solvation environment varies with voltage. Our study provides molecular insight into the electrode interface of solvate ionic liquids, with many features similar to pure ionic liquids. A comparison with previous studies of the same electrolyte using the fixed surface charge boundary condition is also illuminating, informing future computational studies of electrolyte–electrode interfaces.


Email Address of Submitting Author


University of Tartu



ORCID For Submitting Author


Declaration of Conflict of Interest

no conflict of interest

Version Notes

1.0 (16.08.2018)