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Photo Jan Forsman

Jan Forsman

Professor

Photo Jan Forsman

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

Author

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

Summary, in English

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.

Department/s

  • Computational Chemistry
  • eSSENCE: The e-Science Collaboration

Publishing year

2014

Language

English

Pages

3229-3237

Publication/Series

Soft Matter

Volume

10

Issue

18

Document type

Journal article

Publisher

Royal Society of Chemistry

Topic

  • Theoretical Chemistry (including Computational Chemistry)

Status

Published

ISBN/ISSN/Other

  • ISSN: 1744-6848