title: Structure and supersaturation of highly concentrated solutions of buckyball in 1-butyl-3-methylimidazolium tetrafluoroborate.
abstract: 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 C60 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, C60 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 C60 molecules. Anticipated practical applications of the observed phenomenon are briefly discussed.
authors.affiliation: Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo , 12231-280, São José dos Campos, SP, Brazil.
authors.forename: Eudes Eterno
authors.initials: EE
authors.lastname: Fileti
authors.forename: Vitaly V
authors.initials: VV
authors.lastname: Chaban