Properties of Apolar Solutes in Alkyl Imidazolium-Based Ionic Liquids: The Importance of Local Interactions
| Autor: | Andreas Heuer, Christian Holm, Jens Smiatek, Volker Lesch |
|---|---|
| Rok vydání: | 2015 |
| Předmět: |
chemistry.chemical_classification
Tetrafluoroborate Inorganic chemistry Solvation 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences Solvent chemistry.chemical_compound Molecular dynamics chemistry Computational chemistry Ionic liquid Molecule Physical and Theoretical Chemistry 0210 nano-technology Imide Alkyl |
| Zdroj: | ChemPhysChem. 17:387-394 |
| ISSN: | 1439-4235 |
| DOI: | 10.1002/cphc.201501021 |
| Popis: | The solvation and the dynamic properties of apolar model solutes in alkyl imidazolium-based ionic liquids (IL) are studied by using all-atom molecular dynamics simulations. In regards to specific IL effects, we focused on the often used 1-ethyl-3-methyl imidazolium cation in combination with the anions tetrafluoroborate, acetate, and bis(trifluoromethanesulfonyl)imide. Our findings reveal that the size of the anion crucially influences the accumulation behavior of the cations, which results in modified IL solvation properties. Deviations between the different alkyl imidazolium-based IL combinations can be also observed with regard to the results for the radial distribution functions, the number of surrounding molecules, and the molecular orientation. The analysis of the van Hove function further shows pronounced differences in the dynamic behavior of the solutes. The simulations verify that the solute mobilities are mainly influenced by the composition of the local solvent shell and the properties of the underlying Lennard-Jones interactions. Additional simulations with regard to modified short-range dispersion energies for alkyl imidazolium-based ILs validate our conclusions. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Plný text