title: 2D or not 2D: structural and charge ordering at the solid-liquid interface of the 1-(2-hydroxyethyl)-3-methylimidazolium tetrafluoroborate ionic liquid.
abstract: Molecular dynamics simulations of a 5 nm-thick layer of the ionic liquid 1-(2-hydroxyethyl)-3-methylimidazolium tetrafluoroborate, [(OH)C2C1im][BF4], over silica, alumina and boro-silicate glass substrates have been performed. The structure of the ionic liquid at the solid-liquid interface has been interpreted taking into account the corresponding normal density profiles, lateral interfacial structure, orientational ordering and planar density contours. Comparisons with experimental data suggest that the adsorption and stratification process of ionic liquids over solid substrates can be correctly modeled using a realistic rendition of a non-uniform amorphous substrate such as a glass material.
authors.affiliation: Centro de Química Estrutural, Instituto Superior Técnico, 1049 001 Lisboa, Portugal.
authors.forename: Karina
authors.initials: K
authors.lastname: Shimizu
authors.forename: Alfonso
authors.initials: A
authors.lastname: Pensado
authors.forename: Patrice
authors.initials: P
authors.lastname: Malfreyt
authors.forename: Agílio A H
authors.initials: AA
authors.lastname: Pádua
authors.forename: José N
authors.initials: JN
authors.lastname: Canongia Lopes
mesh_terms: D007093:Imidazoles / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure
chemical_list: C571751:1-(2-hydroxyethyl)-3-methylimidazolium tetrafluoroborate; D007093:Imidazoles; D052578:Ionic Liquids