Molecular dynamics simulation of nitrobenzene in heterocyclic ionic liquids
| Autor: | Yinxu Zhang, Yong Dai, Jianping Zeng, Chen Song |
|---|---|
| Rok vydání: | 2014 |
| Předmět: |
Tetrafluoroborate
Chemistry Diffusion Inorganic chemistry Thermodynamics Interaction energy Condensed Matter Physics Electrochemistry Radial distribution function Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials Ion chemistry.chemical_compound Molecular dynamics Ionic liquid Materials Chemistry Physical and Theoretical Chemistry Spectroscopy |
| Zdroj: | Journal of Molecular Liquids. 198:274-279 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/j.molliq.2014.07.022 |
| Popis: | The diffusions of nitrobenzene (PhNO 2 ) in 11 pure ionic liquids (ILs) and 9 binary composite ionic liquids with the volume ratio 1:1 were examined by molecular dynamics (MD) simulation. These ionic liquids contain 1-Butyl-3-methylimidazolium ([BMim]) cations or tetrafluoroborate ([BF 4 ]) anions, i.e., they are heterocyclic compounds. Diffusion coefficients were calculated based on the Einstein equation. The influences of the different ionic liquids on the interaction energy and the diffusion coefficient were discussed. The MD results showed that at the same simulation concentration, the interaction energy gap between PhNO 2 and pure ionic liquids is larger than that between PhNO 2 and composite ionic liquids. The gap of [Bmim] is larger than [BF 4 ]. The two different functional ionic liquids are composited each other in a simple and economic way, which decrease the interaction energy and have compensated for the disadvantage of mono-component ionic liquids. Most of the diffusion coefficients of PhNO 2 in pure or composite ion liquids belong to the same order of magnitude. These simulation results are in good agreement with electrochemistry experimental reported by Chen et al. Analyzing radial distribution functions (RDFs) showed that the bonding and non-bonding interactions are formed in PhNO 2 –ionic liquid systems. This is basically consistent with the conclusion of the interaction energy and diffusion coefficient. |
| Databáze: | OpenAIRE |
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