title: On the collective network of ionic liquid/water mixtures. III. Structural analysis of ionic liquids on the basis of Voronoi decomposition.
abstract: Three different mixtures of 1-butyl-3-methyl-imidazolium tetrafluoroborate with water have been studied by means of molecular dynamics simulations. Based on the classical Lopes-Padua force field trajectories of approximately 60 ns were computed. This is the third part of a series concerning the collective network of 1-butyl-3-methyl-imidazolium tetrafluoroborate/water mixtures. The first part [C. Schröder et al., J. Chem. Phys. 127, 234503 (2007)] dealt with the orientational structure and static dielectric constants. The second part [C. Schröder et al., J. Chem. Phys. 129, 184501 (2008)] was focused on the decomposition of the dielectric spectrum of these mixtures. In this work the focus lies on the characterization of the neighborhood of ionic liquids by means of the Voronoi decomposition. The Voronoi algorithm is a rational tool to uniquely decompose the space around a reference molecule without using any empirical parameters. Thus, neighborhood relations, direct and indirect ones, can be extracted and were used in combination with g-coefficients. These coefficients represent the generalization of the traditional radial distribution function in order to include the mutual positioning and orientation of anisotropic molecules. Furthermore, the Voronoi method provides, as a by-product, the mutual coordination numbers of molecular species.
authors.affiliation: Department of Computational Biological Chemistry, University of Vienna, Wien A-1090, Austria.
authors.forename: C
authors.initials: C
authors.lastname: Schröder
authors.forename: G
authors.initials: G
authors.lastname: Neumayr
authors.forename: O
authors.initials: O
authors.lastname: Steinhauser
mesh_terms: D016880:Anisotropy; D003198:Computer Simulation; D017097:Electric Impedance; D057927:Hydrophobic and Hydrophilic Interactions; D007093:Imidazoles / Q000737:chemistry; D052578:Ionic Liquids / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D014867:Water / Q000737:chemistry*
chemical_list: C419324:1-butyl-3-methylimidazolium tetrafluoroborate; D007093:Imidazoles; D052578:Ionic Liquids; D014867:Water; C029899:imidazole