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

Bingbing Hong; Alexandros Chremos; Athanassios Z. Panagiotopoulos

doi:10.1039/c1fd00076d

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

Bingbing Hong, Alexandros Chremos, Athanassios Z. Panagiotopoulos

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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.

Original language	English (US)
Pages (from-to)	29-40
Number of pages	12
Journal	Faraday Discuss.
Volume	154
DOIs	https://doi.org/10.1039/c1fd00076d
State	Published - 2012
Externally published	Yes

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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. {\textcopyright} 2012 The Royal Society of Chemistry.",

author = "Bingbing Hong and Alexandros Chremos and Panagiotopoulos, {Athanassios Z.}",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledged KAUST grant number(s): KUS-C1-018-02 Acknowledgements: 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. This publication acknowledges KAUST support, but has no KAUST affiliated authors.",

year = "2012",

doi = "10.1039/c1fd00076d",

language = "English (US)",

volume = "154",

pages = "29--40",

journal = "Faraday Discuss.",

issn = "1359-6640",

publisher = "Royal Society of Chemistry",

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AU - Hong, Bingbing

AU - Chremos, Alexandros

AU - Panagiotopoulos, Athanassios Z.

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledged KAUST grant number(s): KUS-C1-018-02 Acknowledgements: 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. This publication acknowledges KAUST support, but has no KAUST affiliated authors.

PY - 2012

Y1 - 2012

N2 - 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.

AB - 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.

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U2 - 10.1039/c1fd00076d

DO - 10.1039/c1fd00076d

M3 - Article

SN - 1359-6640

VL - 154

SP - 29

EP - 40

JO - Faraday Discuss.

JF - Faraday Discuss.

ER -

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

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