Journal article
Why are aromatic compounds more soluble than aliphatic compounds in dimethylimidazolium ionic liquids? A simulation study
Atomistic Simulation Group, School of Mathematics and Physics, Queen’s University Belfast, Belfast BT7 1NN, UK1
School of Chemical Sciences, University of New South Wales, Sydney, NSW 2052, Australia2
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.
| Language: | English |
|---|---|
| Year: | 2003 |
| Pages: | 85-90 |
| ISSN: | 00092614 and 18734448 |
| Types: | Journal article |
| DOI: | 10.1016/S0009-2614(03)00703-6 |
