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Classical Density Functional Study on Interfacial Structure and Differential Capacitance of Ionic Liquids near Charged Surfaces

Ma, Ke ; Woodward, Clifford E. and Forsman, Jan LU (2014) In Journal of Physical Chemistry C 118(29). p.15825-15834
Abstract
We have implemented a generic coarse-grained model for the aromatic ionic liquid [CnMIM+][Tf2N-]. Various lengths for the alkyl chain on the cation define a homologous series, whose electric properties are expected to vary in a systematic way. Within the framework of a classical density functional theory, the interfacial structures of members of this series are compared over a range of surface charge densities, alkyl chain lengths, and surface geometries. The differential capacitance of the electric double layer, formed by ionic liquids against a charged electrode, is calculated as a function of the surface electric potential. A comparison of planar, cylindrical, and spherical surfaces confirms that the differential capacitance increases... (More)
We have implemented a generic coarse-grained model for the aromatic ionic liquid [CnMIM+][Tf2N-]. Various lengths for the alkyl chain on the cation define a homologous series, whose electric properties are expected to vary in a systematic way. Within the framework of a classical density functional theory, the interfacial structures of members of this series are compared over a range of surface charge densities, alkyl chain lengths, and surface geometries. The differential capacitance of the electric double layer, formed by ionic liquids against a charged electrode, is calculated as a function of the surface electric potential. A comparison of planar, cylindrical, and spherical surfaces confirms that the differential capacitance increases and varies less with surface potential as the surface curvature increases. Our results are in qualitative agreement with recent atomistic simulations. (Less)
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author
; and
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publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physical Chemistry C
volume
118
issue
29
pages
15825 - 15834
publisher
The American Chemical Society (ACS)
external identifiers
  • wos:000339540700029
  • scopus:84904959633
ISSN
1932-7447
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
4e57bdbb-ef80-4f19-bd4b-8f003614e1f3 (old id 4590662)
date added to LUP
2016-04-01 10:49:07
date last changed
2021-10-06 01:24:28
@article{4e57bdbb-ef80-4f19-bd4b-8f003614e1f3,
  abstract     = {We have implemented a generic coarse-grained model for the aromatic ionic liquid [CnMIM+][Tf2N-]. Various lengths for the alkyl chain on the cation define a homologous series, whose electric properties are expected to vary in a systematic way. Within the framework of a classical density functional theory, the interfacial structures of members of this series are compared over a range of surface charge densities, alkyl chain lengths, and surface geometries. The differential capacitance of the electric double layer, formed by ionic liquids against a charged electrode, is calculated as a function of the surface electric potential. A comparison of planar, cylindrical, and spherical surfaces confirms that the differential capacitance increases and varies less with surface potential as the surface curvature increases. Our results are in qualitative agreement with recent atomistic simulations.},
  author       = {Ma, Ke and Woodward, Clifford E. and Forsman, Jan},
  issn         = {1932-7447},
  language     = {eng},
  number       = {29},
  pages        = {15825--15834},
  publisher    = {The American Chemical Society (ACS)},
  series       = {Journal of Physical Chemistry C},
  title        = {Classical Density Functional Study on Interfacial Structure and Differential Capacitance of Ionic Liquids near Charged Surfaces},
  url          = {https://lup.lub.lu.se/search/files/2158244/5043423.pdf},
  volume       = {118},
  year         = {2014},
}