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

C. G. Hanke, Alicia Charlotte Johansson, J.B. Harper, R.M. Lynden-Bell

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

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
Volume374
Issue number1-2
Pages (from-to)85-90
ISSN0009-2614
DOIs
Publication statusPublished - 2009
Externally publishedYes

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