Why are aromatic compounds more soluble than aliphatic compounds in dimethylimidazolium ionic liquids?: A simulation study

Publication: Research - peer-reviewJournal article – Annual report year: 2009

Without internal affiliation

  • Author: Hanke, C. G.

    Atomistic Simulation Group, School of Mathematics and Physics, Queen’s University Belfast, United Kingdom

  • Author: Johansson, Alicia Charlotte

    Technical University of Denmark

  • Author: Harper, J.B.

    University of New South Wales, Australia

  • Author: Lynden-Bell, R.M.

    University of New South Wales, Australia

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Molecular dynamics simulations of solutions of benzene in dimethylimidazolium chloride and dimethylimidazolium
hexafluorophosphate have been performed with a view to answering the question posed in the title. The difference
between the chemical potential of a normal model of benzene and one with no charges was found to depend on the
solvent but is at least 4 kBT . This difference is sufficient to account for the observed solubility differences. There are
substantial changes in the local structure around benzene with and without charges.
Original languageEnglish
JournalChemical Physics Letters
Publication date2009
Volume374
Issue1-2
Pages85-90
ISSN0009-2614
DOIs
StatePublished
CitationsWeb of Science® Times Cited: 168
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