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 simulations. Densities, radius distribution functions (RDFs), combined distribution functions (CDFs), spatial distribution functions (SDFs), mean)square displacements (MSD), and self)diffusivities for the ions have been calculated from MD simulations. The calculated densities for [C4(amim)2][TFSI]2 at different temperatures agreed well with the xperimental values. The calculated RDFs and CDFs show that 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 amide group and hydrogen atoms of imidazolium ring of the cation. The calculated MSDs indicated that the diffusion coefficients of the studied DILs are one order of magnitude smaller than that of dicationic ionic liquids with a comparable molar mass.
