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Issue 3, 2020
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Molecular dynamics simulation of imidazolium CnMIM-BF4 ionic liquids using a coarse grained force-field

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Abstract

Ionic liquids feature thermophysical properties that are of interest in solvents, energy storage materials and tunable lubrication applications. Here we use new Coarse Grained (CG) models to investigate the structure, dynamics and interfacial properties of the [C2–8MIM][BF4] family of ionic liquids (ILs). The simulated equation of state and diffusion coefficients are in good agreement with experimental data and with all-atom force-fields. We quantify the nano-structure and liquid–vapour interfacial properties of the ILs as a function of the size of the imidazolium cation. The computational efficiency of the CG models enables the simulation of very long time scales (100's of nanoseconds), which are needed to resolve the dynamic and interfacial properties of ILs containing cations with long aliphatic chains. For [C>4MIM] [BF4] the break in symmetry associated to the liquid–vapour interface induces nanostructuring of polar and non-polar domains in the direction perpendicular to the interface plane, with the inhomogeneous regions penetrating deep inside the bulk liquid, typically 5 nm for C8MIM cations.

Graphical abstract: Molecular dynamics simulation of imidazolium CnMIM-BF4 ionic liquids using a coarse grained force-field

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Article information


Submitted
31 Oct 2019
Accepted
10 Dec 2019
First published
11 Dec 2019

Phys. Chem. Chem. Phys., 2020,22, 1682-1692
Article type
Paper

Molecular dynamics simulation of imidazolium CnMIM-BF4 ionic liquids using a coarse grained force-field

O. Y. Fajardo, S. Di Lecce and F. Bresme, Phys. Chem. Chem. Phys., 2020, 22, 1682
DOI: 10.1039/C9CP05932F

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