The structural and energetic aspects of pentacene solvation in several imidazolium ionic liquids was studied by molecular dynamics simulations. The simulations revealed that the first solvation shell consists predominantly of cations and that the cationanion interactions are stronger than the pentaceneion interactions. Our results suggest that ionic liquids consisting of a long-alkyl-chain cation and a relatively less symmetric anion are expected to absorb more pentacene, owing to a weak cationanion interaction and a high total free volume.
- Lonic liquids
- Molecular dynamics