title: Room temperature ionic liquids containing low water concentrations-a molecular dynamics study.
abstract: We have performed classical molecular dynamics to study the properties of a water-miscible and a water-immiscible room-temperature ionic liquid when mixed with small quantities of water. The two ionic liquids consist of the same 1-ethyl-3-methylimidazolium ([EMIM]) cation combined with either the boron tetrafluoride ([BF(4)]) or bis(trifluoromethylsulfonyl)imide ([NTf(2)]) anion. It is found that, in both ionic liquids, water clusters of varying sizes are typically hydrogen bonded to two anions with the cation playing a minor role. We also highlight the difficulties of obtaining dynamic quantities such as self-diffusion coefficients from simulations of such viscous systems.
authors.affiliation: Manchester Interdisciplinary Biocentre, The University of Manchester, Manchester, M1 7DN, UK.
authors.forename: Andrew R
authors.initials: AR
authors.lastname: Porter
authors.forename: Steven Y
authors.initials: SY
authors.lastname: Liem
authors.forename: Paul L A
authors.initials: PL
authors.lastname: Popelier