title: On the collective network of ionic liquid/water mixtures. I. Orientational structure.
abstract: In this work, the collective structure of aqueous solutions of ionic liquids was studied by means of molecular dynamics simulations. Various concentrations of 1-butyl-3-methyl-imidazolium tetrafluoroborate and TIP3P water were simulated at the very same size of the simulation box. For the analysis, the ternary system cation/anion/water was subdivided into binary networks. The local structure of each of these six networks is investigated by atom-atom radial distribution functions as well as by the so-called g coefficients, which reveal the mutual orientation of the network constituting partners. Furthermore, the collective structure of the whole samples was characterized by the contribution of each species to the static dielectric constant epsilon(omega=0) and to the Kirkwood G(K) factor. The combination of the analysis tools mentioned above provides knowledge about the cross-linking of the ionic species with the dipolar water. Thereby, the interplay between charge-charge and hydrogen bond networks is analyzed in detail.
authors.affiliation: Department of Computational Biological Chemistry, University of Vienna, Austria.
authors.forename: C
authors.initials: C
authors.lastname: Schröder
authors.forename: T
authors.initials: T
authors.lastname: Rudas
authors.forename: G
authors.initials: G
authors.lastname: Neumayr
authors.forename: S
authors.initials: S
authors.lastname: Benkner
authors.forename: O
authors.initials: O
authors.lastname: Steinhauser
mesh_terms: D000838:Anions / Q000737:chemistry; D001881:Borates / Q000737:chemistry*; D002412:Cations / Q000737:chemistry; D003198:Computer Simulation; D007093:Imidazoles / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D014867:Water / Q000737:chemistry
chemical_list: C419324:1-butyl-3-methylimidazolium tetrafluoroborate; D000838:Anions; D001881:Borates; D002412:Cations; D007093:Imidazoles; D052578:Ionic Liquids; D014867:Water