Classical density functional theory & simulations on a coarse-grained model of aromatic ionic liquids.
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/4430540
- author
- Turesson, Martin LU ; Szparaga, Ryan LU ; Ma, Ke ; Woodward, Clifford E and Forsman, Jan LU
- organization
- publishing date
- 2014
- 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
- pmid:24718295
- ISSN
- 1744-6848
- DOI
- 10.1039/c3sm53169d
- 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
- 97fa71ec-83ee-4084-83bb-d2e3409d9f62 (old id 4430540)
- date added to LUP
- 2016-04-01 10:18:22
- date last changed
- 2023-01-02 03:20:03
@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 = {{https://lup.lub.lu.se/search/files/1732180/4861902.pdf}},
doi = {{10.1039/c3sm53169d}},
volume = {{10}},
year = {{2014}},
}