465 research outputs found
Para to Ortho transition of metallic dimers on Si(001)
Extensive electronic structure calculations are performed to obtain the
stable geometries of metals like Al, Ga and In on the Si(001) surface at 0.5 ML
and 1 ML coverages. Our results coupled with previous theoretical findings
explain the recent experimental data in a comprehensive fashion. At low
coverages, as shown by previous works, `Para' dimers give the lowest energy
structure. With increasing coverage beyond 0.5 ML, `Ortho' dimers become part
of low energy configurations leading toward a `Para' to `Ortho' transition at 1
ML coverage. For In mixed staggered dimers (`Ortho' and `Para') give the lowest
energy configuration. For Ga, mixed dimers are non-staggered, while for Al
`Para' to `Ortho' transition of dimers is complete. Thus at intermediate
coverages between 0.5 and 1 ML, the `Ortho' and `Para' dimers may coexist on
the surface. Consequently, this may be an explanation of the fact that the
experimental observations can be successfully interpreted using either
orientation. A supported zigzag structure at 0.5 ML, which resembles , does not undergo a dimerization transition, and hence stays
semi-metallic. Also, unlike the soliton formation is ruled out
for this structure.Comment: 8 pages, 6 figure
Comparing ischaemic stroke in six European countries. The EuroHOPE register study.
BACKGROUND AND PURPOSE: The incidence of hospitalizations, treatment and case fatality of ischaemic stroke were assessed utilizing a comprehensive multinational database to attempt to compare the healthcare systems in six European countries, aiming also to identify the limitations and make suggestions for future improvements in the between-country comparisons. METHODS: National registers of hospital discharges for ischaemic stroke identified by International Classification of Diseases codes 433-434 (ICD-9) and code I63 (ICD-10), medication purchases and mortality were linked at the patient level in each of the participating countries and regions: Finland, Hungary, Italy, the Netherlands, Scotland and Sweden. Patients with an index admission in 2007 were followed for 1 year. RESULTS: In all, 64 170 patients with a disease code for ischaemic stroke were identified. The number of patients registered per 100 000 European standard population ranged from 77 in Scotland to 407 in Hungary. Large differences were observed in medication use. The age- and sex-adjusted all-cause case fatality amongst hospitalized patients at 1 year from stroke was highest in Hungary at 31.0% (95% confidence interval 30.5-31.5). Regional differences in age- and sex-adjusted 1-year case fatality within countries were largest in Hungary (range 23.6%-37.6%) and smallest in the Netherlands (20.5%-27.3%). CONCLUSIONS: It is feasible to link population-wide register data amongst European countries to describe incidence of hospitalizations, treatment patterns and case fatality of ischaemic stroke on a national level. However, the coverage and validity of administrative register data for ischaemic stroke should be developed further, and population-based and clinical stroke registers should be created to allow better control of case mix
A review of recent perspectives on biomechanical risk factors associated with anterior cruciate ligament injury
There is considerable evidence to support a number of biomechanical risk factors associated with non-contact anterior cruciate ligament (ACL) injury. This paper aimed to review these biomechanical risk factors and highlight future directions relating to them. Current perspectives investigating trunk position and relationships between strength, muscle activity and biomechanics during landing/cutting highlight the importance of increasing hamstring muscle force during dynamic movements through altering strength, muscle activity, muscle length and contraction velocity. In particular, increased trunk flexion during landing/cutting and greater hamstring strength are likely to increase hamstring muscle force during landing and cutting which have been associated with reduced ACL injury risk. Decision making has also been shown to influence landing biomechanics and should be considered when designing tasks to assess landing/cutting biomechanics. Coaches should therefore promote hamstring strength training and active trunk flexion during landing and cutting in an attempt to reduce ACL injury risk.Peer reviewe
Mechanical properties and formation mechanisms of a wire of single gold atoms
A scanning tunneling microscope (STM) supplemented with a force sensor is
used to study the mechanical properties of a novel metallic nanostructure: a
freely suspended chain of single gold atoms. We find that the bond strength of
the nanowire is about twice that of a bulk metallic bond. We perform ab initio
calculations of the force at chain fracture and compare quantitatively with
experimental measurements. The observed mechanical failure and nanoelastic
processes involved during atomic wire fabrication are investigated using
molecular dynamics (MD) simulations, and we find that the total effective
stiffness of the nanostructure is strongly affected by the detailed local
atomic arrangement at the chain bases.Comment: To be published in Phys. Rev. Lett. 4 pages with 3 figure
Aromaticity in a Surface Deposited Cluster: Pd on TiO (110)
We report the presence of \sigma-aromaticity in a surface deposited cluster,
Pd on TiO (110). In the gas phase, Pd adopts a tetrahedral
structure. However, surface binding promotes a flat, \sigma-aromatic cluster.
This is the first time aromaticity is found in surface deposited clusters.
Systems of this type emerge as a promising class of catalyst, and so
realization of aromaticity in them may help to rationalize their reactivity and
catalytic properties, as a function of cluster size and composition.Comment: 4 pages, 3 figure
Density functional method for nonequilibrium electron transport
We describe an ab initio method for calculating the electronic structure,
electronic transport, and forces acting on the atoms, for atomic scale systems
connected to semi-infinite electrodes and with an applied voltage bias. Our
method is based on the density functional theory (DFT) as implemented in the
well tested Siesta approach (which uses non-local norm-conserving
pseudopotentials to describe the effect of the core electrons, and linear
combination of finite-range numerical atomic orbitals to describe the valence
states). We fully deal with the atomistic structure of the whole system,
treating both the contact and the electrodes on the same footing. The effect of
the finite bias (including selfconsistency and the solution of the
electrostatic problem) is taken into account using nonequilibrium Green's
functions. We relate the nonequilibrium Green's function expressions to the
more transparent scheme involving the scattering states. As an illustration,
the method is applied to three systems where we are able to compare our results
to earlier ab initio DFT calculations or experiments, and we point out
differences between this method and existing schemes. The systems considered
are: (1) single atom carbon wires connected to aluminum electrodes with
extended or finite cross section, (2) single atom gold wires, and finally (3)
large carbon nanotube systems with point defects.Comment: 18 pages, 23 figure
Genuine Correlations of Like-Sign Particles in Hadronic Z0 Decays
Correlations among hadrons with the same electric charge produced in Z0
decays are studied using the high statistics data collected from 1991 through
1995 with the OPAL detector at LEP. Normalized factorial cumulants up to fourth
order are used to measure genuine particle correlations as a function of the
size of phase space domains in rapidity, azimuthal angle and transverse
momentum. Both all-charge and like-sign particle combinations show strong
positive genuine correlations. One-dimensional cumulants initially increase
rapidly with decreasing size of the phase space cells but saturate quickly. In
contrast, cumulants in two- and three-dimensional domains continue to increase.
The strong rise of the cumulants for all-charge multiplets is increasingly
driven by that of like-sign multiplets. This points to the likely influence of
Bose-Einstein correlations. Some of the recently proposed algorithms to
simulate Bose-Einstein effects, implemented in the Monte Carlo model PYTHIA,
are found to reproduce reasonably well the measured second- and higher-order
correlations between particles with the same charge as well as those in
all-charge particle multiplets.Comment: 26 pages, 6 figures, Submitted to Phys. Lett.
Exploring hypotheses of the actions of TGF-beta 1 in epidermal wound healing using a 3D computational multiscale model of the human epidermis
In vivo and in vitro studies give a paradoxical picture of the actions of the key regulatory factor TGF-beta 1 in epidermal wound healing with it stimulating migration of keratinocytes but also inhibiting their proliferation. To try to reconcile these into an easily visualized 3D model of wound healing amenable for experimentation by cell biologists, a multiscale model of the formation of a 3D skin epithelium was established with TGF-beta 1 literature-derived rule sets and equations embedded within it. At the cellular level, an agent-based bottom-up model that focuses on individual interacting units ( keratinocytes) was used. This was based on literature-derived rules governing keratinocyte behavior and keratinocyte/ECM interactions. The selection of these rule sets is described in detail in this paper. The agent-based model was then linked with a subcellular model of TGF-beta 1 production and its action on keratinocytes simulated with a complex pathway simulator. This multiscale model can be run at a cellular level only or at a combined cellular/subcellular level. It was then initially challenged ( by wounding) to investigate the behavior of keratinocytes in wound healing at the cellular level. To investigate the possible actions of TGF-beta 1, several hypotheses were then explored by deliberately manipulating some of these rule sets at subcellular levels. This exercise readily eliminated some hypotheses and identified a sequence of spatial-temporal actions of TGF-beta 1 for normal successful wound healing in an easy-to-follow 3D model. We suggest this multiscale model offers a valuable, easy-to-visualize aid to our understanding of the actions of this key regulator in wound healing, and provides a model that can now be used to explore pathologies of wound healing
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