1 Department of Physics, Chemistry and Pharmacy, Faculty of Science, SDU2 SDU eScience Centre, Department of Mathematics and Computer Science (IMADA), Faculty of Science, SDU3 unknown4 Department of Physics, Chemistry and Pharmacy, Faculty of Science, SDU
Solubilization of fullerenes is of high interest because of their wide usage in both fundamental research and numerous applications. This paper reports molecular dynamics (MD) simulations of saturated and supersaturated solutions of C-60 in 1-butyl-3-methylimidazolium tetrafluoroborate, [C4C1IM][BF4], room-temperature ionic liquid (RTIL). The simulations cover a wide range of temperatures between 280 and 500 K at ambient pressure. Unlike in simpler solvents, C-60 in [C4C1IM][BF4] forms highly supersaturated solutions, whose internal arrangement remains unaltered during nearly a microsecond-long real-time dynamics. The ion-molecular structure patterns in saturated and supersaturated solutions are distinguished in terms of radial distribution functions and cluster analysis of the solute particles. The cation separated solute pair is found to be a common structure in both saturated and supersaturated solutions. This observation suggests that the imidazolium cation plays an important role in the successful dispersion of C-60 molecules. Anticipated practical applications of the observed phenomenon are briefly discussed.
Journal of Physical Chemistry B, 2014, Vol 118, Issue 26, p. 7376-7382