17,192 research outputs found
Mechanical, Electrical, and Magnetic Properties of Ni Nanocontacts
The dynamic deformation upon stretching of Ni nanowires as those formed with
mechanically controllable break junctions or with a scanning tunneling
microscope is studied both experimentally and theoretically. Molecular dynamics
simulations of the breaking process are performed. In addition, and in order to
compare with experiments, we also compute the transport properties in the last
stages before failure using the first-principles implementation of Landauer's
formalism included in our transport package ALACANT.Comment: 5 pages, 6 figure
Electrochemical Studies of Redox Systems for Energy Storage
Particular attention was paid to the Cr(II)/Cr(III) redox couple in aqueous solutions in the presence of Cl(-) ions. The aim of this research has been to unravel the electrode kinetics of this redox couple and the effect of Cl(1) and electrode substrate. Gold and silver were studied as electrodes and the results show distinctive differences; this is probably due to the role Cl(-) ion may play as a mediator in the reaction and the difference in state of electrical charge on these two metals (difference in the potential of zero charge, pzc). The competition of hydrogen evolution with CrCl3 reduction on these surfaces was studied by means of the rotating ring disk electrode (RRDE). The ring downstream measures the flux of chromous ions from the disk and therefore separation of both Cr(III) and H2 generation can be achieved by analyzing ring and disk currents. The conditions for the quantitative detection of Cr(2+) at the ring electrode were established. Underpotential deposition of Pb on Ag and its effect on the electrokinetics of Cr(II)/Cr(III) reaction was studied
Formation of a Metallic Contact: Jump to Contact Revisited
The transition from tunneling to metallic contact between two surfaces does
not always involve a jump, but can be smooth. We have observed that the
configuration and material composition of the electrodes before contact largely
determines the presence or absence of a jump. Moreover, when jumps are found
preferential values of conductance have been identified. Through combination of
experiments, molecular dynamics, and first-principles transport calculations
these conductance values are identified with atomic contacts of either
monomers, dimers or double-bond contacts.Comment: 4 pages, 5 figure
Stacked clusters of polycyclic aromatic hydrocarbon molecules
Clusters of polycyclic aromatic hydrocarbon (PAH) molecules are modelled
using explicit all-atom potentials using a rigid body approximation. The PAH's
considered range from pyrene (C10H8) to circumcoronene (C54H18), and clusters
containing between 2 and 32 molecules are investigated. In addition to the
usual repulsion-dispersion interactions, electrostatic point-charge
interactions are incorporated, as obtained from density functional theory
calculations. The general electrostatic distribution in neutral or singly
charged PAH's is reproduced well using a fluctuating charges analysis, which
provides an adequate description of the multipolar distribution. Global
optimization is performed using a variety of methods, including basin-hopping
and parallel tempering Monte Carlo. We find evidence that stacking the PAH
molecules generally yields the most stable motif. A structural transition
between one-dimensional stacks and three-dimensional shapes built from mutiple
stacks is observed at larger sizes, and the threshold for this transition
increases with the size of the monomer. Larger aggregates seem to evolve toward
the packing observed for benzene in bulk.Difficulties met in optimizing these
clusters are analysed in terms of the strong anisotropy of the molecules. We
also discuss segregation in heterogeneous clusters and vibrational properties
in the context of astrophysical observations.Comment: 12 pages, 7 figure
Coherence Resonance in Chaotic Systems
We show that it is possible for chaotic systems to display the main features
of coherence resonance. In particular, we show that a Chua model, operating in
a chaotic regime and in the presence of noise, can exhibit oscillations whose
regularity is optimal for some intermediate value of the noise intensity. We
find that the power spectrum of the signal develops a peak at finite frequency
at intermediate values of the noise. These are all signatures of coherence
resonance. We also experimentally study a Chua circuit and corroborate the
above simulation results. Finally, we analyze a simple model composed of two
separate limit cycles which still exhibits coherence resonance, and show that
its behavior is qualitatively similar to that of the chaotic Chua systemComment: 4 pages (including 4 figures) LaTeX fil
Three-frequency resonances in dynamical systems
We investigate numerically and experimentally dynamical systems having three
interacting frequencies: a discrete mapping (a circle map), an exactly solvable
model (a system of coupled ordinary differential equations), and an
experimental device (an electronic oscillator). We compare the hierarchies of
three-frequency resonances we find in each of these systems. All three show
similar qualitative behaviour, suggesting the existence of generic features in
the parameter-space organization of three-frequency resonances.Comment: See home page http://lec.ugr.es/~julya
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