Molecular interactions between fullerene C60 and ionic liquids

Structural and energetic aspects of solvation of fullerene C60 in ionic liquids at room temperature were analyzed by using atomistic molecular dynamics simulations. Ethylammonium Nitrate (EAN) and 1-Butyl-3-Methylimidazolium Tetrafluoroborate (BMIMBF4) ionic liquids were conveniently chosen for presenting different polarities. Analysis of the spatial distribution of the ionic liquid revealed different patterns for the solvation of C60. Energetics indicated that the presence of C60 weakened the ionic interactions in solution compared to those in pure liquids. Our free energy calculations showed that there is an energy cost of 235 kJ mol−1 for transferring fullerene C60 from BMIMBF4 to EAN.