《Molecular dynamics simulation of imidazolium CnMIM-BF4 ionic liquids using a coarse grained force-field》 was written by Fajardo, Oscar Y.; Di Lecce, Silvia; Bresme, Fernando. Electric Literature of C8H15BF4N2 And the article was included in Physical Chemistry Chemical Physics in 2020. The article conveys some information:
Ionic liquids feature thermophys. 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 exptl. data and with all-atom force-fields. We quantify the nano-structure and liquid-vapor 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-vapor 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. In the experiment, the researchers used 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6Electric Literature of C8H15BF4N2)
3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6) is a member of lonic liquids. Actually, lonic liquids as innovative fluids have received wide attention only during the past two decades. The number of SCI papers published on lonic liquids has exponentially increased from a few in 1996 to >5000 in 2016, exceeding the annual growth rates of other popular scientific areas. Electric Literature of C8H15BF4N2
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem