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

Bingbing Hong, Alexandros Chremos, Athanassios Z. Panagiotopoulos

Research output: Contribution to journalArticle

19 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)29-40
Number of pages12
JournalFaraday Discussions
Volume154
DOIs
StatePublished - Jan 1 2012

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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