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

Handle URI:
http://hdl.handle.net/10754/599627
Title:
Simulations of the structure and dynamics of nanoparticle-based ionic liquids
Authors:
Hong, Bingbing; Chremos, Alexandros; Panagiotopoulos, Athanassios Z.
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. © 2012 The Royal Society of Chemistry.
Citation:
Hong B, Chremos A, Panagiotopoulos AZ (2012) Simulations of the structure and dynamics of nanoparticle-based ionic liquids. Faraday Discuss 154: 29–40. Available: http://dx.doi.org/10.1039/c1fd00076d.
Publisher:
Royal Society of Chemistry (RSC)
Journal:
Faraday Discuss.
KAUST Grant Number:
KUS-C1-018-02
Issue Date:
2012
DOI:
10.1039/c1fd00076d
Type:
Article
ISSN:
1359-6640; 1364-5498
Sponsors:
This paper is based on work supported by Award KUS-C1-018-02 made by King Abdullah University of Science and Technology (KAUST) and by grants DE-SC-0002128 from the US Department of Energy, Office of Basic Energy Sciences and CBET-1033155 from NSF. Simulations were performed on the Della cluster of PICScIE, a facility supported by Princeton University. The authors would like to thank Prof. Fernando Escobedo for suggesting the NOHMs model, and Prof. Emmanuel Giannelis and Lynden Archer for many helpful discussions.
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Full metadata record

DC FieldValue Language
dc.contributor.authorHong, Bingbingen
dc.contributor.authorChremos, Alexandrosen
dc.contributor.authorPanagiotopoulos, Athanassios Z.en
dc.date.accessioned2016-02-28T06:06:09Zen
dc.date.available2016-02-28T06:06:09Zen
dc.date.issued2012en
dc.identifier.citationHong B, Chremos A, Panagiotopoulos AZ (2012) Simulations of the structure and dynamics of nanoparticle-based ionic liquids. Faraday Discuss 154: 29–40. Available: http://dx.doi.org/10.1039/c1fd00076d.en
dc.identifier.issn1359-6640en
dc.identifier.issn1364-5498en
dc.identifier.doi10.1039/c1fd00076den
dc.identifier.urihttp://hdl.handle.net/10754/599627en
dc.description.abstractWe 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. © 2012 The Royal Society of Chemistry.en
dc.description.sponsorshipThis paper is based on work supported by Award KUS-C1-018-02 made by King Abdullah University of Science and Technology (KAUST) and by grants DE-SC-0002128 from the US Department of Energy, Office of Basic Energy Sciences and CBET-1033155 from NSF. Simulations were performed on the Della cluster of PICScIE, a facility supported by Princeton University. The authors would like to thank Prof. Fernando Escobedo for suggesting the NOHMs model, and Prof. Emmanuel Giannelis and Lynden Archer for many helpful discussions.en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.titleSimulations of the structure and dynamics of nanoparticle-based ionic liquidsen
dc.typeArticleen
dc.identifier.journalFaraday Discuss.en
dc.contributor.institutionInstitute for the Science and Technology of Materials, Princeton, United Statesen
kaust.grant.numberKUS-C1-018-02en
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