17,593 research outputs found
Sampling along reaction coordinates with the Wang-Landau method
The multiple range random walk algorithm recently proposed by Wang and Landau
[Phys. Rev. Lett. 86, 2050 (2001)] is adapted to the computation of free energy
profiles for molecular systems along reaction coordinates. More generally, we
show how to extract partial averages in various statistical ensembles without
invoking simulations with constraints, biasing potentials or unknown
parameters. The method is illustrated on a model 10-dimensional potential
energy surface, for which analytical results are obtained. It is then applied
to the potential of mean force associated with the dihedral angle of the butane
molecule in gas phase and in carbon tetrachloride solvent. Finally,
isomerization in a small rocksalt cluster, Na4F4, is investigated in the
microcanonical ensemble, and the results are compared to those of parallel
tempering Monte Carlo.Comment: 6 pages, 5 figure
Spatiotemporal instability of a confined capillary jet
Recent experimental studies on the instability appearance of capillary jets
have revealed the capabilities of linear spatiotemporal instability analysis to
predict the parametrical map where steady jetting or dripping takes place. In
this work, we present an extensive analytical, numerical and experimental
analysis of confined capillary jets extending previous studies. We propose an
extended, accurate analytic model in the limit of low Reynolds flows, and
introduce a numerical scheme to predict the system response when the liquid
inertia is not negligible. Theoretical predictions show a remarkable accuracy
with results from the extensive experimental exploration provided.Comment: Submitted to the Physical Review E (20-March-2008
Time Reversal Mirror and Perfect Inverse Filter in a Microscopic Model for Sound Propagation
Time reversal of quantum dynamics can be achieved by a global change of the
Hamiltonian sign (a hasty Loschmidt daemon), as in the Loschmidt Echo
experiments in NMR, or by a local but persistent procedure (a stubborn daemon)
as in the Time Reversal Mirror (TRM) used in ultrasound acoustics. While the
first is limited by chaos and disorder, the last procedure seems to benefit
from it. As a first step to quantify such stability we develop a procedure, the
Perfect Inverse Filter (PIF), that accounts for memory effects, and we apply it
to a system of coupled oscillators. In order to ensure a many-body dynamics
numerically intrinsically reversible, we develop an algorithm, the pair
partitioning, based on the Trotter strategy used for quantum dynamics. We
analyze situations where the PIF gives substantial improvements over the TRM.Comment: Submitted to Physica
Dual branes in topological sigma models over Lie groups. BF-theory and non-factorizable Lie bialgebras
We complete the study of the Poisson-Sigma model over Poisson-Lie groups.
Firstly, we solve the models with targets and (the dual group of the
Poisson-Lie group ) corresponding to a triangular -matrix and show that
the model over is always equivalent to BF-theory. Then, given an
arbitrary -matrix, we address the problem of finding D-branes preserving the
duality between the models. We identify a broad class of dual branes which are
subgroups of and , but not necessarily Poisson-Lie subgroups. In
particular, they are not coisotropic submanifolds in the general case and what
is more, we show that by means of duality transformations one can go from
coisotropic to non-coisotropic branes. This fact makes clear that
non-coisotropic branes are natural boundary conditions for the Poisson-Sigma
model.Comment: 24 pages; JHEP style; Final versio
Mapping the structural diversity of C60 carbon clusters and their infrared spectra
The current debate about the nature of the carbonaceous material carrying the
infrared (IR) emission spectra of planetary and proto-planetary nebulae,
including the broad plateaus, calls for further studies on the interplay
between structure and spectroscopy of carbon-based compounds of astrophysical
interest. The recent observation of C60 buckminsterfullerene in space suggests
that carbon clusters of similar size may also be relevant. In the present work,
broad statistical samples of C60 isomers were computationally determined
without any bias using a reactive force field, their IR spectra being
subsequently obtained following local optimization with the
density-functional-based tight-binding theory. Structural analysis reveals four
main structural families identified as cages, planar polycyclic aromatics,
pretzels, and branched. Comparison with available astronomical spectra
indicates that only the cage family could contribute to the plateau observed in
the 6-9 micron region. The present framework shows great promise to explore and
relate structural and spectroscopic features in more diverse and possibly
hydrogenated carbonaceous compounds, in relation with astronomical
observations
Floquet interface states in illuminated three-dimensional topological insulators
Recent experiments showed that the surface of a three dimensional topological
insulator develops gaps in the Floquet-Bloch band spectrum when illuminated
with a circularly polarized laser. These Floquet-Bloch bands are characterized
by non-trivial Chern numbers which only depend on the helicity of the
polarization of the radiation field. Here we propose a setup consisting of a
pair of counter-rotating lasers, and show that one-dimensional chiral states
emerge at the interface between the two lasers. These interface states turn out
to be spin-polarized and may trigger interesting applications in the field of
optoelectronics and spintronics.Comment: 5 pages with 3 figures + supplemental materia
Spin injection in Silicon at zero magnetic field
In this letter, we show efficient electrical spin injection into a SiGe based
\textit{p-i-n} light emitting diode from the remanent state of a
perpendicularly magnetized ferromagnetic contact. Electron spin injection is
carried out through an alumina tunnel barrier from a Co/Pt thin film exhibiting
a strong out-of-plane anisotropy. The electrons spin polarization is then
analysed through the circular polarization of emitted light. All the light
polarization measurements are performed without an external applied magnetic
field \textit{i.e.} in remanent magnetic states. The light polarization as a
function of the magnetic field closely traces the out-of-plane magnetization of
the Co/Pt injector. We could achieve a circular polarization degree of the
emitted light of 3 % at 5 K. Moreover this light polarization remains almost
constant at least up to 200 K.Comment: accepted in AP
Weathering processes and mineral neoformation at serpentinite areas from Galicia (Spain)
[Resumen] Se realiza un estudio de muestreos en distintos grados de alteración, desde roca fresca a fracción arcilla de horizontes edáficos. El orden de movilidades geoquímicas es Mg > Si, Ca > Na»Al = Fe, en una primera etapa, y un mayor enriquecimiento en Fe en los estadios más avanzados. El grado de alteración aleanzado se encuentra en una posición intermedia al obtenido para este tipo de rocas en áreas mediterráneas y tropicales y siempre es mucho menor que el observado sobre otros materiales básicos de Galicia. A pesar de que termodinámicamente las soluciones de suelos y arroyos se sitúan en un campo intermedio entre filosilicatos 1/1 Y2/1, estos últimos en medios de peor drenaje, la escasez de Al inhibe la formación de arcillas de tipo caolinita, siendo los productos de neoformación típicos en los medios más evolucionados oxihidrósidos de Fe y precipitados silíceos.[Abstract] In a serpentinite area several samples with different degrees of weathering, ranging from fresh rock to clay fractions of soil horizons, were studied. During weathering, the geochemical mobility of the elements follows the order Mg > Si, Ca > Na» Al = Fe in the initial phases, showing a gre.ater aproach to Fe pole in more advanced stages. The intensity of weathering is intermediate between that obtained for serpentinites in mediterranean and tropical areas, and never reachs the high levels found in other basic rocks of Galicia. The composition of stream waters and soil solutions falls between the stability fields of 1/1 and 2/ llayer silicates, last ones mostly in poorly drained areas. In spite of this fact, the scarcity of Al inhibit the formation of kaolinite; iron oxihidroxides and precipitated silica being the most typical secondary products in the more envolved environments
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