9,162 research outputs found
Ab initio simulations of liquid systems: Concentration dependence of the electric conductivity of NaSn alloys
Liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80%
sodium) are studied using density functional calculations combined with
molecular dynamics(Car-Parrinello method). The frequency-dependent electric
conductivities for the systems are calculated by means of the Kubo-Greenwood
formula.
The extrapolated DC conductivities are in good agreement with the
experimental data and reproduce the strong variation with the concentration.
The maximum of conductivity is obtained, in agreement with experiment, near the
equimolar composition.
The strong variation of conductivity, ranging from almost semiconducting up
to metallic behaviour, can be understood by an analysis of the
densities-of-states.Comment: LaTex 6 pages and 2 figures, to appear in J.Phys. Cond. Ma
Tubular structures of GaS
In this Brief Report we demonstrate, using density-functional tight-binding theory, that gallium sulfide (GaS) tubular nanostructures are stable and energetically viable. The GaS-based nanotubes have a semiconducting direct gap which grows towards the value of two-dimensional hexagonal GaS sheet and is in contrast to carbon nanotubes largely independent of chirality. We further report on the mechanical properties of the GaS-based nanotubes
Thermodynamics of Thermoelectric Phenomena and Applications
Fifty years ago, the optimization of thermoelectric devices was analyzed by considering the relation between optimal performances and local entropy production. Entropy is produced by the irreversible processes in thermoelectric devices. If these processes could be eliminated, entropy production would be reduced to zero, and the limiting Carnot efficiency or coefficient of performance would be obtained. In the present review, we start with some fundamental thermodynamic considerations relevant for thermoelectrics. Based on a historical overview, we reconsider the interrelation between optimal performances and local entropy production by using the compatibility approach together with the thermodynamic arguments. Using the relative current density and the thermoelectric potential, we show that minimum entropy production can be obtained when the thermoelectric potential is a specific, optimal value
Gravity-Induced Shape Transformations of Vesicles
We theoretically study the behavior of vesicles filled with a liquid of
higher density than the surrounding medium, a technique frequently used in
experiments. In the presence of gravity, these vesicles sink to the bottom of
the container, and eventually adhere even on non - attractive substrates. The
strong size-dependence of the gravitational energy makes large parts of the
phase diagram accessible to experiments even for small density differences. For
relatively large volume, non-axisymmetric bound shapes are explicitly
calculated and shown to be stable. Osmotic deflation of such a vesicle leads
back to axisymmetric shapes, and, finally, to a collapsed state of the vesicle.Comment: 11 pages, RevTeX, 3 Postscript figures uuencode
Mapping vesicle shapes into the phase diagram: A comparison of experiment and theory
Phase-contrast microscopy is used to monitor the shapes of micron-scale
fluid-phase phospholipid-bilayer vesicles in aqueous solution. At fixed
temperature, each vesicle undergoes thermal shape fluctuations. We are able
experimentally to characterize the thermal shape ensemble by digitizing the
vesicle outline in real time and storing the time-sequence of images. Analysis
of this ensemble using the area-difference-elasticity (ADE) model of vesicle
shapes allows us to associate (map) each time-sequence to a point in the
zero-temperature (shape) phase diagram. Changing the laboratory temperature
modifies the control parameters (area, volume, etc.) of each vesicle, so it
sweeps out a trajectory across the theoretical phase diagram. It is a
nontrivial test of the ADE model to check that these trajectories remain
confined to regions of the phase diagram where the corresponding shapes are
locally stable. In particular, we study the thermal trajectories of three
prolate vesicles which, upon heating, experienced a mechanical instability
leading to budding. We verify that the position of the observed instability and
the geometry of the budded shape are in reasonable accord with the theoretical
predictions. The inability of previous experiments to detect the ``hidden''
control parameters (relaxed area difference and spontaneous curvature) make
this the first direct quantitative confrontation between vesicle-shape theory
and experiment.Comment: submitted to PRE, LaTeX, 26 pages, 11 ps-fi
Electronic transport properties through thiophenes on switchable domains
The electronic transport of electrons and holes through stacks of
,\ome ga-dicyano-,'-dibutyl- quaterthiophene (DCNDBQT)
as part of a nov el organic ferroic field-effect transistor (OFFET) is
investigated. The novel ap plication of a ferroelectric instead of a dielectric
substrate provides the poss ibility to switch bit-wise the ferroelectric
domains and to employ the polarizat ion of these domains as a gate field in an
organic semiconductor. A device conta ining very thin DCNDBQT films of around
20 nm thickness is intended to be suitab le for logical as well as optical
applications. We investigate the device proper ties with the help of a
phenomenological model called multilayer organic light-e mitting diodes
(MOLED), which was extended to transverse fields. The results sho wed, that
space charge and image charge effects play a crucial role in these org anic
devices
Giant vesicles at the prolate-oblate transition: A macroscopic bistable system
Giant phospholipid vesicles are shown to exhibit thermally activated
transitions between a prolate and an oblate shape on a time scale of several
seconds. From the fluctuating contour of such a vesicle we extract ellipticity
as an effective reaction coordinate whose temporal probability distribution is
bimodal. We then reconstruct the effective potential from which we derive an
activation energy of the order of in agreement with theoretical
calculations. The dynamics of this transition is well described within a
Kramers model of overdamped diffusion in a bistable potential. Thus, this
system can serve as a model for macroscopic bistability.Comment: 10 pages, LaTeX, epsfig, 4 eps figures included, to appear in
Europhys. Let
Ab initio simulations of liquid NaSn alloys: Zintl anions and network formation
Using the Car-Parrinello technique, ab initio molecular dynamics simulations
are performed for liquid NaSn alloys in five different compositions (20, 40,
50, 57 and 80 % sodium). The obtained structure factors agree well with the
data from neutron scattering experiments. The measured prepeak in the structure
factor is reproduced qualitatively for most compositions. The calculated and
measured positions of all peaks show the same trend as function of the
composition.\\ The dynamic simulations also yield information about the
formation and stability of Sn clusters (Zintl anions) in the liquid. In our
simulations of compositions with 50 and 57 % sodium we observe the formation of
networks of tin atoms. Thus, isolated tin clusters are not stable in such
liquids. For the composition with 20 % tin only isolated atoms or dimers of tin
appear, ``octet compounds'' of one Sn atom surrounded by 4 Na atoms are not
observed.Comment: 12 pages, Latex, 3 Figures on reques
Dynamical Evolution of Galaxies in Clusters
Tidal forces acting on galaxies in clusters lead to a strong dynamical
evolution. In order to quantify the amount of evolution, I run self-consistent
N-body simulations of disk galaxies for a variety of models in the
hierarchically forming clusters. The tidal field along the galactic orbits is
extracted from the simulations of cluster formation in the Omega_0=1;
Omega_0=0.4; and Omega_0=0.4, Omega_Lambda=0.6 cosmological scenarios. For
large spiral galaxies with the rotation speed of 250 km/s, tidal interactions
truncate massive dark matter halos at 30 +- 6 kpc, and thicken stellar disks by
a factor 2 to 3, increasing Toomre's parameter to Q > 2 and halting star
formation. Low density galaxies, such as the dwarf spheroidals with the
circular velocity of 20 km/s and the extended low surface brightness galaxies
with the scale length of 10-15 kpc, are completely disrupted by tidal shocks.
Their debris contribute to the diffuse intracluster light. The tidal effects
are significant not only in the core but throughout the cluster and can be
parametrized by the critical tidal density. The tidally-induced evolution
results in the transformation of the infalling spirals into S0 galaxies and in
the depletion of the LSB population. In the low Omega_0 cosmological models,
clusters form earlier and produce stronger evolution of galaxies.Comment: accepted to Ap
- …