Simulations of the Structure and Dynamics of Nanoparticle-based Ionic Liquids
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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Royal Society of Chemistry
2011-07-12
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| Subjects: | Ionic liquids, coarse-grained models, |
| Online Access: | https://hdl.handle.net/1813/33702 |
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dig-cornell-us-1813337022015-07-08T16:25:51Z Simulations of the Structure and Dynamics of Nanoparticle-based Ionic Liquids Hong, Bingbing Chremos, Alexandros Panagiotopoulos, Athanassios Z. Ionic liquids coarse-grained models 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. 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. 2013-08-06T18:12:42Z 2013-08-06T18:12:42Z 2011-07-12 article Faraday Discussions, 154, 2012, 29-40 https://hdl.handle.net/1813/33702 en_US application/pdf Royal Society of Chemistry |
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Ionic liquids coarse-grained models Ionic liquids coarse-grained models |
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Ionic liquids coarse-grained models Ionic liquids coarse-grained models Hong, Bingbing Chremos, Alexandros Panagiotopoulos, Athanassios Z. Simulations of the Structure and Dynamics of Nanoparticle-based Ionic Liquids |
| description |
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. |
| format |
article |
| topic_facet |
Ionic liquids coarse-grained models |
| author |
Hong, Bingbing Chremos, Alexandros Panagiotopoulos, Athanassios Z. |
| author_facet |
Hong, Bingbing Chremos, Alexandros Panagiotopoulos, Athanassios Z. |
| author_sort |
Hong, Bingbing |
| title |
Simulations of the Structure and Dynamics of Nanoparticle-based Ionic Liquids |
| title_short |
Simulations of the Structure and Dynamics of Nanoparticle-based Ionic Liquids |
| title_full |
Simulations of the Structure and Dynamics of Nanoparticle-based Ionic Liquids |
| title_fullStr |
Simulations of the Structure and Dynamics of Nanoparticle-based Ionic Liquids |
| title_full_unstemmed |
Simulations of the Structure and Dynamics of Nanoparticle-based Ionic Liquids |
| title_sort |
simulations of the structure and dynamics of nanoparticle-based ionic liquids |
| publisher |
Royal Society of Chemistry |
| publishDate |
2011-07-12 |
| url |
https://hdl.handle.net/1813/33702 |
| work_keys_str_mv |
AT hongbingbing simulationsofthestructureanddynamicsofnanoparticlebasedionicliquids AT chremosalexandros simulationsofthestructureanddynamicsofnanoparticlebasedionicliquids AT panagiotopoulosathanassiosz simulationsofthestructureanddynamicsofnanoparticlebasedionicliquids |
| _version_ |
1762930958878638080 |