Why are aromatic compounds more soluble than aliphatic compounds in dimethylimidazolium ionic liquids? : A simulation study
Publication: Research - peer-review › Journal article – Annual report year: 2009
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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.
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 language | English |
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| Journal | Chemical Physics Letters |
| Publication date | 2009 |
| Volume | 374 |
| Journal number | 1-2 |
| Pages | 85-90 |
| ISSN | 0009-2614 |
| DOIs | |
| State | Published |
| Citations | Web of Science® Times Cited: 152 |
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ID: 10647607