Schröder, C. and Hunger, J. and Stoppa, A. and Buchner, Richard and Steinhauser, O. (2008) On the collective network of ionic liquid/water mixtures. II. Decomposition and interpretation of dielectric spectra. Journal of Chemical Physics 129 (18), 184501/1-184501/10.
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This study deals with the dielec. spectra of mixts. of the ionic liq. 1-butyl-3-methyl-imidazolium (BMIM+) tetrafluoroborate with water at three selected mole fractions 0.767 ≤ xH2O ≤ 0.967. The focus lies on the comparison of exptl. and computational data. On the one hand, a computational anal. permits a complete decompn. of spectra, both with respect to dynamical behavior (translation and rotation) as well as to compn. of the mixt. (cation, anion, and water). Thereby, not only the peak assignment in exptl. spectra is enabled but one can also learn more about solvation properties. Of particular importance is the interplay of the dielec. const. and the cond. representing a measure of collective rotational and translational motion. On the other hand, the comparison with exptl. spectra is essential for the validation of the force fields used in simulation. The satisfying agreement between corresponding peaks in the dielec. spectra confirms not only computed dielec. relaxation times but also other collective dynamical properties such as the viscosity. Nevertheless, the detailed fine structure of the cond. regime reveals specific ion-pair effects not covered by the simulation. A possible confinement of dynamical heterogeneity as a consequence of a system size effect is also indicated. (c) 2008 American Institute of Physics.
|Institutions:||Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > PD Dr. Richard Buchner|
|Keywords:||butylmethylimidazolium tetrafluoroborate soln dielec spectra mol rotation translation|
|Subjects:||500 Science > 540 Chemistry & allied sciences|
|Refereed:||Yes, this version has been refereed|
|Created at the University of Regensburg:||Yes|
|Deposited On:||08 Jun 2012 12:45|
|Last Modified:||08 Jun 2012 12:45|
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