Volume 154, 2012

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.

Supplementary files

Article information

Article type
Paper
Submitted
20 Apr 2011
Accepted
19 May 2011
First published
12 Jul 2011

Faraday Discuss., 2012,154, 29-40

Simulations of the structure and dynamics of nanoparticle-based ionic liquids

B. Hong, A. Chremos and A. Z. Panagiotopoulos, Faraday Discuss., 2012, 154, 29 DOI: 10.1039/C1FD00076D

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