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Updated: Mar 24, 2026

Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature
Published on: December 20, 2016
Fused coarse-grained model of aromatic ionic liquids and their behaviour at electrodes
Bin Li1, Ke Ma2, Yong-Lei Wang3
1Theoretical Chemistry, Chemical Centre, Lund University, P.O. Box 124, S-221 00 Lund, Sweden. jluchemlib@gmail.com jan.forsman@teokem.lu.se.
Abstract:
A fused coarse-grained model of aromatic ionic liquids 1-alkyl-3-methylimidazoliums tetrafluoroborate ([CnMIM(+)][BF4(-)]) has been constructed. Structural and dynamical properties calculated from our model are compared with experimental data as well as with corresponding results from simulations of other suggested models. Specifically, we adopt a fused-sphere coarse-grained model for cations and anions. This model is utilized to study structure and differential capacitance in models of flat and porous carbon electrodes. We find that the capacitance varies with pore size, in a manner that is related to the packing of ions inside the pore. For very narrow pores, diffusion is slow and the establishment of thermodynamic equilibrium may exceed the practical limits for our molecular dynamics simulations.
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