Cornell University
Library
Cornell UniversityLibrary

eCommons

Help
Log In(current)
  1. Home
  2. Cornell Centers, Laboratories, Institutes, Projects and Programs
  3. KAUST - Cornell Center for Energy and Sustainability
  4. Energy and Sustainability Publications
  5. Simulations of the Structure and Dynamics of Nanoparticle-based Ionic Liquids

Simulations of the Structure and Dynamics of Nanoparticle-based Ionic Liquids

File(s)
Simulations of the Structure and Dynamics of Nanoparticle-based Ionic Liquids.pdf (354.04 KB)
main article
Permanent Link(s)
https://hdl.handle.net/1813/33702
Collections
Energy and Sustainability Publications
Author
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.

Sponsorship
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.
Date Issued
2011-07-12
Publisher
Royal Society of Chemistry
Keywords
Ionic liquids
•
coarse-grained models
Previously Published as
Faraday Discussions, 154, 2012, 29-40
Type
article

Site Statistics | Help

About eCommons | Policies | Terms of use | Contact Us

copyright © 2002-2026 Cornell University Library | Privacy | Web Accessibility Assistance