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Theoretical study of the effect of π+-π+ association in imidazolium ionic liquids at charged interfaces

Ma, Ke; Forsman, Jan LU and Woodward, Clifford E. (2017) In Physical Review E 96(6).
Abstract

We develop an extended classical density-functional theory to describe clustering of imidazolium-based cations into linear chains, driven by π-π stacking. We find that the associating system displays a similar short-ranged structure to the completely dissociated fluid. We also construct a restricted primitive model for associating ionic species in an RTIL+solvent mixture. The double-layer formed in these systems exhibits strong overscreening by the cation chains, as expected. Significantly enhanced capacitance is also observed for the case where counterions are the associating species. The established density-functional method can be also used to describe polydisperse polyelectrolyte models.

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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review E
volume
96
issue
6
publisher
American Physical Society
external identifiers
  • scopus:85039973657
  • wos:000418202400016
ISSN
2470-0045
DOI
10.1103/PhysRevE.96.062609
language
English
LU publication?
yes
id
f8518920-3809-4585-92de-78ffe808ed41
date added to LUP
2018-01-11 08:22:30
date last changed
2018-01-16 13:29:36
@article{f8518920-3809-4585-92de-78ffe808ed41,
  abstract     = {<p>We develop an extended classical density-functional theory to describe clustering of imidazolium-based cations into linear chains, driven by π-π stacking. We find that the associating system displays a similar short-ranged structure to the completely dissociated fluid. We also construct a restricted primitive model for associating ionic species in an RTIL+solvent mixture. The double-layer formed in these systems exhibits strong overscreening by the cation chains, as expected. Significantly enhanced capacitance is also observed for the case where counterions are the associating species. The established density-functional method can be also used to describe polydisperse polyelectrolyte models.</p>},
  articleno    = {062609},
  author       = {Ma, Ke and Forsman, Jan and Woodward, Clifford E.},
  issn         = {2470-0045},
  language     = {eng},
  month        = {12},
  number       = {6},
  publisher    = {American Physical Society},
  series       = {Physical Review E},
  title        = {Theoretical study of the effect of π+-π+ association in imidazolium ionic liquids at charged interfaces},
  url          = {http://dx.doi.org/10.1103/PhysRevE.96.062609},
  volume       = {96},
  year         = {2017},
}