Classical Density Functional Study on Interfacial Structure and Differential Capacitance of Ionic Liquids near Charged Surfaces
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/4590662
- author
- Ma, Ke ; Woodward, Clifford E. and Forsman, Jan LU
- organization
- publishing date
- 2014
- 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
- 2023-04-03 19:03:23
@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}},
}