Molecular dynamics simulation of aqueous 1‑dodecyl‑3‑methylimidazolium chloride: Emerging micelles
| Autor: | Gerhard Hagn, Michael Schmollngruber, Othmar Steinhauser, Omar Baig, Christian Schröder, Philipp Honegger, Cornelia von Baeckmann |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Nanostructure
Materials science 02 engineering and technology Dielectric 010402 general chemistry 01 natural sciences Chloride Micelle chemistry.chemical_compound Molecular dynamics Materials Chemistry medicine Physical and Theoretical Chemistry Spectroscopy Aqueous solution Relaxation (NMR) 021001 nanoscience & nanotechnology Condensed Matter Physics Atomic and Molecular Physics and Optics 0104 chemical sciences Electronic Optical and Magnetic Materials chemistry Chemical physics Ionic liquid 0210 nano-technology medicine.drug |
| Zdroj: | Journal of Molecular Liquids. 272:766-777 |
| ISSN: | 0167-7322 |
| Popis: | In this computational study, we investigate the morphology and dynamics of nanostructures formed by the ionic liquid 1‑dodecyl‑3‑methylimidazolium chloride [C12mim]Cl dissolved in water. Recent works emphasize the positive impact of this additive on various catalytic transformations. The assembling process revealed by molecular dynamics simulation is discussed in detail. For verification, small-angle X-ray scattering diffractograms and dielectric relaxation spectra are calculated from the trajectories and compared to experimental ones. For the latter, we offer an alternative hypothesis to the contemporary interpretation based on our component analysis. |
| Databáze: | OpenAIRE |
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