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

Martin Turesson, Ryan Szparaga, Ke Ma, Clifford E Woodward, Jan Forsman

Research output: Contribution to journalArticlepeer-review

11 Citations (SciVal)
165 Downloads (Pure)

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.
Original languageEnglish
Pages (from-to)3229-3237
JournalSoft Matter
Volume10
Issue number18
DOIs
Publication statusPublished - 2014

Bibliographical note

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)

Subject classification (UKÄ)

  • Theoretical Chemistry

Fingerprint

Dive into the research topics of 'Classical density functional theory & simulations on a coarse-grained model of aromatic ionic liquids.'. Together they form a unique fingerprint.

Cite this