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J Chem Phys. 2007 Feb 28;126(8):084511.

Collective rotational dynamics in ionic liquids: a computational and experimental study of 1-butyl-3-methyl-imidazolium tetrafluoroborate.

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  • 1Department of Computational Biological Chemistry, University of Vienna, A-1090 Vienna, Austria.

Abstract

The aim of this study is the analysis of the rotational motion in ionic liquids, in particular, 1-butyl-3-methyl-imidazolium tetrafluoroborate. By comparing single-particle and collective motion it is found that the Madden-Kivelson relation is fairly fulfilled in long-term simulation studies (>100 ns), i.e., the collective reorientation can be predicted by the corresponding single-particle property and the static dipolar correlation factor, GK. Furthermore, simulated reorientation is in accordance with hydrodynamic theories yielding hydrodynamic radii comparable to van der Waals radii. Since viscosity is the central quantity entering hydrodynamic formulas, we calculated and measured the viscosity of our system in order to have two independent cycles of hydrodynamic evaluation, a computational and an experimental one. While the static dielectric constant agrees with dielectric reflectance experiment, the hydrodynamic radii derived from the experiments are much lower as a consequence of enhanced rotational motion. Even more, a considerable dynamic broadening is observed in the experiments.

PMID:
17343462
[PubMed]
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