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Volume 154, 2012
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Simulations of the structure and dynamics of nanoparticle-based ionic liquids

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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.

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Publication details

The article was received on 20 Apr 2011, accepted on 19 May 2011 and first published on 12 Jul 2011

Article type: Paper
DOI: 10.1039/C1FD00076D
Citation: Faraday Discuss., 2012,154, 29-40
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    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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