title: Transport properties of room-temperature ionic liquids from classical molecular dynamics.
abstract: Room-temperature ionic liquids (RTILs) have attracted much attention in the scientific community in the past decade due their novel and highly customizable properties. Nonetheless, their high viscosities pose serious limitations to the use of RTILs in practical applications. To elucidate some of the physical aspects behind transport properties of RTILs, extensive classical molecular dynamics calculations are reported. Here, in particular, bulk viscosities and ionic conductivities of butyl-methyl-imidazole based RTILs are presented over a wide range of temperatures. The dependence of the properties of the liquids on simulation parameters, e.g., system-size effects or the choice of the interaction potential, is analyzed in detail.
authors.affiliation: Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts 02139, USA. oliviero.andreussi@epfl.ch
authors.forename: Oliviero
authors.initials: O
authors.lastname: Andreussi
authors.forename: Nicola
authors.initials: N
authors.lastname: Marzari
mesh_terms: D004579:Electron Transport; D007093:Imidazoles / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D013696:Temperature
chemical_list: D007093:Imidazoles; D052578:Ionic Liquids