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

• DOI: 10.1021/acs.jpcb.7b03917
• Publication Date: 2017-07-14T07:50:28Z
• Authors: Hassan Khakan; Saeid Yeganegi
• Keywords: Imide; Amide

In the present study, structure and dynamics of three dicationic ionic liquids (DILs) with a functional amide group in imidazolium ring bis(trifluoromethanesulfonyl)imide, [TFSI]- anion has been studied by molecular (MD) simulations. Densities, radial distribution functions (RDFs), combined (CDFs), spatial functions, mean-square displacements (MSD), self-diffusivities for ions have calculated from MD The densities [C4(amim)2][TFSI]2 at different temperatures agreed well experimental values. RDFs CDFs show that anions are organized around rings favorite sites interaction ion hydrogen atoms cation. MSDs indicated diffusion coefficients DILs 1 order magnitude smaller than those comparable molar mass.