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Classical density functional theory & simulations on a coarse-grained model of aromatic ionic liquids.

Turesson, Martin LU ; Szparaga, Ryan LU ; Ma, Ke; Woodward, Clifford E and Forsman, Jan LU (2014) In Soft Matter 10(18). p.3229-3237
Abstract
A new classical density functional approach is developed to accurately treat a coarse-grained model of room temperature aromatic ionic liquids. Our major innovation is the introduction of charge-charge correlations, which are treated in a simple phenomenological way. We test this theory on a generic coarse-grained model for aromatic RTILs with oligomeric forms for both cations and anions, approximating 1-alkyl-3-methyl imidazoliums and BF4(-), respectively. We find that predictions by the new density functional theory for fluid structures at charged surfaces are very accurate, as compared with molecular dynamics simulations, across a range of surface charge densities and lengths of the alkyl chain. Predictions of interactions between... (More)
A new classical density functional approach is developed to accurately treat a coarse-grained model of room temperature aromatic ionic liquids. Our major innovation is the introduction of charge-charge correlations, which are treated in a simple phenomenological way. We test this theory on a generic coarse-grained model for aromatic RTILs with oligomeric forms for both cations and anions, approximating 1-alkyl-3-methyl imidazoliums and BF4(-), respectively. We find that predictions by the new density functional theory for fluid structures at charged surfaces are very accurate, as compared with molecular dynamics simulations, across a range of surface charge densities and lengths of the alkyl chain. Predictions of interactions between charged surfaces are also presented. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Soft Matter
volume
10
issue
18
pages
3229 - 3237
publisher
Royal Society of Chemistry
external identifiers
  • pmid:24718295
  • wos:000334685800011
  • scopus:84898404544
ISSN
1744-6848
DOI
10.1039/c3sm53169d
language
English
LU publication?
yes
id
97fa71ec-83ee-4084-83bb-d2e3409d9f62 (old id 4430540)
date added to LUP
2014-05-07 17:54:08
date last changed
2017-08-27 03:19:40
@article{97fa71ec-83ee-4084-83bb-d2e3409d9f62,
  abstract     = {A new classical density functional approach is developed to accurately treat a coarse-grained model of room temperature aromatic ionic liquids. Our major innovation is the introduction of charge-charge correlations, which are treated in a simple phenomenological way. We test this theory on a generic coarse-grained model for aromatic RTILs with oligomeric forms for both cations and anions, approximating 1-alkyl-3-methyl imidazoliums and BF4(-), respectively. We find that predictions by the new density functional theory for fluid structures at charged surfaces are very accurate, as compared with molecular dynamics simulations, across a range of surface charge densities and lengths of the alkyl chain. Predictions of interactions between charged surfaces are also presented.},
  author       = {Turesson, Martin and Szparaga, Ryan and Ma, Ke and Woodward, Clifford E and Forsman, Jan},
  issn         = {1744-6848},
  language     = {eng},
  number       = {18},
  pages        = {3229--3237},
  publisher    = {Royal Society of Chemistry},
  series       = {Soft Matter},
  title        = {Classical density functional theory & simulations on a coarse-grained model of aromatic ionic liquids.},
  url          = {http://dx.doi.org/10.1039/c3sm53169d},
  volume       = {10},
  year         = {2014},
}