Fused coarse-grained model of aromatic ionic liquids and their behaviour at electrodes.
(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:
https://lup.lub.lu.se/record/8857042
- author
- Li, Bin LU ; Ma, Ke ; Wang, Yong-Lei ; Turesson, Martin LU ; Woodward, Clifford E and Forsman, Jan LU
- organization
- publishing date
- 2016
- 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
- pmid:26928079
- 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
- 2016-04-01 13:46:29
- date last changed
- 2023-03-02 07:17:12
@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 = {{https://lup.lub.lu.se/search/files/27855072/paper.pdf}},
doi = {{10.1039/c6cp00202a}},
volume = {{18}},
year = {{2016}},
}