Theoretical Study on the Solvation of C60 Fullerene by Ionic Liquids

Abstract

The solvation of C60 fullerene by 24 different ionic liquids belonging to the imidazolium, piperazinium, and cholinium families was analyzed from a nanoscopic viewpoint using classic molecular dynamics simulations and Density Functional Theory (DFT) methods. Charge transfer between the ions and fullerene were computed by DFT. Force field parametrization used in molecular dynamics simulations was corrected to reproduce DFT ion–C60 interaction mechanism. Structural, dynamic, and energetic factors were analyzed to infer the role of the studied ions on the behavior of fullerenes in ionic liquids. The intermolecular ion–C60 interaction energy controls the behavior of these fluids, leading to prevailing roles by interaction mechanism through the π system of C60 nanoparticle, both for anions and cations