title: Solvation thermodynamics of alkali and halide ions in ionic liquids through integral equations.
abstract: In this work, we study the solvation thermodynamics and other solvation properties of small ions in two room-temperature ionic liquids, dimethyl imidazolium hexafluorophosphate [mmim] [pf6] and dimethyl imidazolium chloride [mmim][cl] with the reference interaction site model (RISM). The nature of the charge affects several aspects of solvation, from electrostriction to the mutual disposition of cations around the solute; nevertheless, the long-range screening behavior of the liquid appears to be insensitive to both charge and dimensions of the solute. The ion solvation is energy driven, as expected for the nature of the solvent, and displays a marked asymmetry between cation and anion solvation chemical potential. Such asymmetry is dependent, even qualitatively, on the ionic liquid chosen as solvent. Partial molar volumes of ions in solution are found to follow the nature of ion-solvent interaction.
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Universita di Pisa, Via Risorgimento 35, Pisa, Italy. sama@dcci.unipi.it
authors.forename: Samantha
authors.initials: S
authors.lastname: Bruzzone
authors.forename: Marco
authors.initials: M
authors.lastname: Malvaldi
authors.forename: Cinzia
authors.initials: C
authors.lastname: Chiappe
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D006219:Halogens / Q000737:chemistry*; D007093:Imidazoles / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D007477:Ions / Q000737:chemistry; D008672:Metals, Alkali / Q000737:chemistry*; D008956:Models, Chemical; D012995:Solubility; D013816:Thermodynamics
chemical_list: C516814:1,3-dimethylimidazolium; D006219:Halogens; D007093:Imidazoles; D052578:Ionic Liquids; D007477:Ions; D008672:Metals, Alkali