Polycyclic aromatic hydrocarbons as model solutes for carbon nanomaterials in ionic liquids

摘要: The aim of this work is to understand the details interactions ionic liquids with carbon nanomaterials (graphene and nanotubes) using polyaromatic compounds as model solutes. We have combined measurements thermodynamic quantities solvation molecular dynamics simulations provide a microscopic view. solubility five polycyclic aromatic hydrocarbons (naphthalene, anthracene, phenanthrene, pyrene coronene) was determined in seven ([C4C1im][C(CN)3], [C4C1pyrr][Ntf2], [C10C1im][Ntf2], [C2C1im][C(CN)3], [C2C1im][Ntf2], [C3C1pyrr][N(CN)2] [C4C1im][N(CN)2]) at 298 K. enthalpies dissolution naphthalene, anthracene were measured four liquids. Free energies estimated from those order analyse entropic or enthalpic contributions process. Molecular provided free that compared experimental structural information. Spatial distributions solvent ions around solutes when IR elucidate structure environments. Interactions between imidazolium rings cations π system been identified. However, pyrrolidinium appeared better solvents due favourable cations. Long alkyl side chains on lead higher lower enthalpy by creating “softer” environment. Considering effect anions, small planar anions solubilities hydrocarbons. These findings design principles based environments choose formulate view their affinity for nanomaterials.