Molecular Dynamics Simulations of Amide Functionalized Imidazolium Bis(trifluoromethanesulfonyl)imide Dicationic Ionic Liquids

H Khakan and S Yeganegi, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 7455-7463 (2017).

DOI: 10.1021/acs.jpcb.7b03917

In the present study, the structure and dynamics of three dicationic ionic liquids (DILs) with a functional amide group in the imidazolium ring with bis(trifluoromethanesulfonyl)imide, TFSI(-) anion has been studied by molecular dynamics (MD) simulations. Densities, radial distribution functions (RDFs), combined distribution functions (CDFs), spatial distribution functions, mean square displacements (MSD), and self-diffusivities for the ions have been calculated from the MD simulations. The calculated densities for C-4(amim)(2) TFSI(2) at different temperatures agreed well with the experimental values. The calculated RDFs and CDFs show that the anions are well organized around the amide group and imidazolium rings and the favorite sites of interaction of the TFSI(-) ion are the hydrogen atoms of the amide group and hydrogen atoms of the imidazolium ring of the cation. The calculated MSDs indicated that the diffusion coefficients of the studied DILs are 1 order of magnitude smaller than those of DILs with a comparable molar mass.

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