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.
%0 Journal Article
%1 schroeder07b
%A Schröder, C.
%A Wakai, C.
%A Weingärtner, H.
%A Steinhauser, O.
%D 2007
%J J. Chem. Phys.
%K imported
%N 8
%P 084511
%R 10.1063/1.2464057
%T Collective rotational dynamics in ionic liquids: a computational
and experimental study of 1-butyl-3-methyl-imidazolium tetrafluoroborate.
%U http://dx.doi.org/10.1063/1.2464057
%V 126
%X 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.
@article{schroeder07b,
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.},
added-at = {2007-06-15T17:33:15.000+0200},
author = {Schr{\"o}der, C. and Wakai, C. and Weing{\"a}rtner, H. and Steinhauser, O.},
biburl = {https://www.bibsonomy.org/bibtex/2f7a744a3140995e1a751c012e2e575dd/kaigrass},
doi = {10.1063/1.2464057},
interhash = {5c0c4ef8022dc24bfde92d5f533dfb9e},
intrahash = {f7a744a3140995e1a751c012e2e575dd},
journal = {J. Chem. Phys.},
keywords = {imported},
month = Feb,
number = 8,
owner = {otten},
pages = 084511,
pdf = {._schroeder07b.pdf},
pmid = {17343462},
timestamp = {2007-06-15T17:33:23.000+0200},
title = {Collective rotational dynamics in ionic liquids: a computational
and experimental study of 1-butyl-3-methyl-imidazolium tetrafluoroborate.},
url = {http://dx.doi.org/10.1063/1.2464057},
volume = 126,
year = 2007
}