Solvation of C60 fullerene and C60F48 fluorinated fullerene in molecular and ionic liquids.

The association and dispersion of C60 fullerene and C60F48 fluorinated fullerene in molecular and ionic solvents are studied using molecular dynamics simulations and dissolution experiments, with the aim of improving our understanding of nanocarbon materials interacting with liquid media. Fullerenes have uniform sizes and are devoid of edges and were chosen as models of wider classes of carbon nanomaterials. We parametrized a new atomistic force field for fluorinated nanocarbon materials and then used molecular dynamics to calculate structural quantities and potential of mean force. The aggregation in different solvents was assessed by UV/vis spectroscopy. The solvents considered include water, organic molecules, and ionic liquids, and we studied the effects of functional groups on the cation and of changing anions. Ionic liquids with a long alkyl chain on the cation are better solvents for C60F48 than for C60, revealing the stronger hydrophobic nature of C60F48. Surprisingly, an ionic liquid with a benzy...