Molecular interactions between fullerene C-60 and ionic liquids

Structural and energetic aspects of solvation of fullerene C-60 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 C-60. Energetics indicated that the presence of C-60 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 C-60 from BMIMBF4 to EAN. (C) 2013 Elsevier B.V. All rights reserved.