32 research outputs found
Susceptibility functions for slow relaxation processes in supercooled liquids and the search for universal relaxation patterns
In order to describe the slow response of a glass former we discuss some
distribution of correlation times, e.g., the generalized gamma distribution
(GG) and an extension thereof (GGE), the latter allowing to reproduce a simple
peak susceptibility such as of Cole-Davidson type as well as a susceptibility
exhibiting an additional high frequency power law contribution (excess wing).
Applying the GGE distribution to the dielectric spectra of glass formers
exhibiting no beta-process peak (glycerol, propylene carbonate and picoline) we
are able to reproduce the salient features of the slow response (1e-6 Hz - 1e9
Hz). A line shape analysis is carried out either in the time or frequency
domain and in both cases an excess wing can be identified. The latter evolves
in a universal way while cooling and shows up for correlation times tau_alpha >
1e-8 s. It appears that its first emergence marks the break down of the high
temperature scenario of mode coupling theory. - In order to describe a glass
former exhibiting a beta-process peak we have introduced a distribution
function which is compatible with assuming a thermally activated process in
contrast to some commonly used fit functions. Together with the GGE
distribution this function allows in the frame of the Williams-Watts approach
to completely interpolate the spectra, e.g. of fluoro aniline (1e-6 Hz - 1e9
Hz). The parameters obtained indicate an emergence of both the excess wing and
the beta-process again at tau_alpha > 1e-8s.Comment: 22 pages, 12 figure
NMR and NQR parameters of ethanol crystal
Electric field gradients and chemical shielding tensors of the stable
monoclinic crystal phase of ethanol are computed. The projector-augmented wave
(PAW) and gauge-including projector-augmented wave (GIPAW) models in the
periodic plane-wave density functional theory are used. The crystal data from
X-ray measurements, as well as the structures where either all atomic, or only
hydrogen atom positions are optimized in the density functional theory are
analyzed. These structural models are also studied by including the
semi-empirical Van der Waals correction to the density functional theory.
Infrared spectra of these five crystal models are calculated
Is there something of the MCT in orientationally disordered crystals ?
Molecular Dynamics simulations have been performed on the orientationally
disordered crystal chloroadamantane: a model system where dynamics are almost
completely controlled by rotations. A critical temperature T_c = 225 K as
predicted by the Mode Coupling Theory can be clearly determined both in the
alpha and beta dynamical regimes. This investigation also shows the existence
of a second remarkable dynamical crossover at the temperature T_x > T_c
consistent with a previous NMR and MD study [1]. This allows us to confirm
clearly the existence of a 'landscape-influenced' regime occurring in the
temperature range [T_c-T_x] as recently proposed [2,3].Comment: 4 pages, 5 figures, REVTEX
Reply to Comment on âSpectral shape of the
The authors of the comment [1] criticize our recent letter
[2] by three points, which we will address one by one