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.
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 |
|---|---|
| Journal | Chemical Physics Letters |
| Volume | 374 |
| Issue number | 1-2 |
| Pages (from-to) | 85-90 |
| ISSN | 0009-2614 |
| DOIs | |
| Publication status | Published - 2009 |
| Externally published | Yes |