title: Simulations of the structure and dynamics of nanoparticle-based ionic liquids.
abstract: We use molecular dynamics simulations over microsecond time scales to study the structure and dynamics of coarse-grained models for nanoparticle-based ionic liquids. The systems of interest consist of particles with charged surface groups and linear or three-arm counterions, which also act as the solvent. A comparable uncharged model of nanoparticles with tethered chains is also studied. The pair correlation functions display a rich structure resulting from the packing of cores and chains, as well as electrostatic effects. Even though electrostatic interactions between oppositely charged ions at contact are much greater than the thermal energy, we find that chain dynamics at intermediate time scales are dominated by chain hopping between core particles. The uncharged core particles with tethered chains diffuse faster than the ionic core particles.
authors.affiliation: Department of Chemical and Biological Engineering and Institute for the Science and Technology of Materials, Princeton, NJ 08544, USA.
authors.forename: Bingbing
authors.initials: B
authors.lastname: Hong
authors.forename: Alexandros
authors.initials: A
authors.lastname: Chremos
authors.forename: Athanassios Z
authors.initials: AZ
authors.lastname: Panagiotopoulos
mesh_terms: D052578:Ionic Liquids / Q000737:chemistry*; D007700:Kinetics; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D053758:Nanoparticles / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D052578:Ionic Liquids