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Fused coarse-grained model of aromatic ionic liquids and their behaviour at electrodes.

Li, Bin LU ; Ma, Ke; Wang, Yong-Lei; Turesson, Martin LU ; Woodward, Clifford E and Forsman, Jan LU (2016) In Physical chemistry chemical physics : PCCP 18(11). p.8165-8173
Abstract
A fused coarse-grained model of aromatic ionic liquids 1-alkyl-3-methylimidazoliums tetrafluoroborate ([CnMIM(+)][BF4(-)]) has been constructed. Structural and dynamical properties calculated from our model are compared with experimental data as well as with corresponding results from simulations of other suggested models. Specifically, we adopt a fused-sphere coarse-grained model for cations and anions. This model is utilized to study structure and differential capacitance in models of flat and porous carbon electrodes. We find that the capacitance varies with pore size, in a manner that is related to the packing of ions inside the pore. For very narrow pores, diffusion is slow and the establishment of thermodynamic equilibrium may exceed... (More)
A fused coarse-grained model of aromatic ionic liquids 1-alkyl-3-methylimidazoliums tetrafluoroborate ([CnMIM(+)][BF4(-)]) has been constructed. Structural and dynamical properties calculated from our model are compared with experimental data as well as with corresponding results from simulations of other suggested models. Specifically, we adopt a fused-sphere coarse-grained model for cations and anions. This model is utilized to study structure and differential capacitance in models of flat and porous carbon electrodes. We find that the capacitance varies with pore size, in a manner that is related to the packing of ions inside the pore. For very narrow pores, diffusion is slow and the establishment of thermodynamic equilibrium may exceed the practical limits for our molecular dynamics simulations. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical chemistry chemical physics : PCCP
volume
18
issue
11
pages
8165 - 8173
publisher
Royal Society of Chemistry
external identifiers
  • pmid:26928079
  • scopus:84960540825
  • wos:000372229700063
ISSN
1463-9084
DOI
10.1039/c6cp00202a
language
English
LU publication?
yes
id
4bf6d72a-6338-4c9d-9cb7-7ed05222cf13 (old id 8857042)
date added to LUP
2016-03-22 15:02:11
date last changed
2017-07-23 04:11:31
@article{4bf6d72a-6338-4c9d-9cb7-7ed05222cf13,
  abstract     = {A fused coarse-grained model of aromatic ionic liquids 1-alkyl-3-methylimidazoliums tetrafluoroborate ([CnMIM(+)][BF4(-)]) has been constructed. Structural and dynamical properties calculated from our model are compared with experimental data as well as with corresponding results from simulations of other suggested models. Specifically, we adopt a fused-sphere coarse-grained model for cations and anions. This model is utilized to study structure and differential capacitance in models of flat and porous carbon electrodes. We find that the capacitance varies with pore size, in a manner that is related to the packing of ions inside the pore. For very narrow pores, diffusion is slow and the establishment of thermodynamic equilibrium may exceed the practical limits for our molecular dynamics simulations.},
  author       = {Li, Bin and Ma, Ke and Wang, Yong-Lei and Turesson, Martin and Woodward, Clifford E and Forsman, Jan},
  issn         = {1463-9084},
  language     = {eng},
  number       = {11},
  pages        = {8165--8173},
  publisher    = {Royal Society of Chemistry},
  series       = {Physical chemistry chemical physics : PCCP},
  title        = {Fused coarse-grained model of aromatic ionic liquids and their behaviour at electrodes.},
  url          = {http://dx.doi.org/10.1039/c6cp00202a},
  volume       = {18},
  year         = {2016},
}