Molecular dynamics simulation of imidazolium CnMIM-BF4 ionic liquids using a coarse grained force-field.
File(s)
Accepted version
Author(s)
Fajardo, Oscar Y
Di Lecce, Silvia
Bresme, Fernando
Type
Journal Article
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.
Date Issued
2020-01-21
Date Acceptance
2019-12-10
Citation
Physical Chemistry Chemical Physics, 2020, 22 (3), pp.1682-1692
ISSN
1463-9076
Publisher
Royal Society of Chemistry
Start Page
1682
End Page
1692
Journal / Book Title
Physical Chemistry Chemical Physics
Volume
22
Issue
3
Copyright Statement
© the Owner Societies 2020.
Sponsor
The Leverhulme Trust
Identifier
https://www.ncbi.nlm.nih.gov/pubmed/31895366
Grant Number
RPG-2016-223
Subjects
02 Physical Sciences
03 Chemical Sciences
Chemical Physics
Publication Status
Published
Coverage Spatial
England
Date Publish Online
2019-12-11