376 research outputs found
Molecular dynamics study of melting of a bcc metal-vanadium II : thermodynamic melting
We present molecular dynamics simulations of the thermodynamic melting
transition of a bcc metal, vanadium using the Finnis-Sinclair potential. We
studied the structural, transport and energetic properties of slabs made of 27
atomic layers with a free surface. We investigated premelting phenomena at the
low-index surfaces of vanadium; V(111), V(001), and V(011), finding that as the
temperature increases, the V(111) surface disorders first, then the V(100)
surface, while the V(110) surface remains stable up to the melting temperature.
Also, as the temperature increases, the disorder spreads from the surface layer
into the bulk, establishing a thin quasiliquid film in the surface region. We
conclude that the hierarchy of premelting phenomena is inversely proportional
to the surface atomic density, being most pronounced for the V(111) surface
which has the lowest surface density
Many-body Systems Interacting via a Two-body Random Ensemble (I): Angular Momentum distribution in the ground states
In this paper, we discuss the angular momentum distribution in the ground
states of many-body systems interacting via a two-body random ensemble.
Beginning with a few simple examples, a simple approach to predict P(I)'s,
angular momenta I ground state (g.s.) probabilities, of a few solvable cases,
such as fermions in a small single-j shell and d boson systems, is given. This
method is generalized to predict P(I)'s of more complicated cases, such as even
or odd number of fermions in a large single-j shell or a many-j shell, d-boson,
sd-boson or sdg-boson systems, etc. By this method we are able to tell which
interactions are essential to produce a sizable P(I) in a many-body system. The
g.s. probability of maximum angular momentum is discussed. An
argument on the microscopic foundation of our approach, and certain matrix
elements which are useful to understand the observed regularities, are also
given or addressed in detail. The low seniority chain of 0 g.s. by using the
same set of two-body interactions is confirmed but it is noted that
contribution to the total 0 g.s. probability beyond this chain may be more
important for even fermions in a single-j shell. Preliminary results by taking
a displaced two-body random ensemble are presented for the I g.s.
probabilities.Comment: 39 pages and 8 figure
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
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
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
Refinement of the GINGF3 locus for hereditary gingival fibromatosis
Hereditary gingival fibromatosis (HGF) is a rare, clinically variable disorder characterized by slowly progressive fibrous overgrowth of the gingiva. Four gene loci have been mapped for autosomal dominant non-syndromic HGF (adHGF). The molecular basis of adHGF remains largely unknown, with only a single SOS1 gene mutation identified so far at the gingival fibromatosis 1 (GINGF1) locus in one family. We identified an adHGF family with ten affected individuals in whom onset of gingival fibromatosis concurred with the eruption of the primary teeth. In order to identify the molecular basis in this family, we tested for linkage of the disease to known adHGF loci. A maximal multipoint logarithm of the odds score of 3.91 was obtained with marker D2S390 (θ = 0) at the GINGF3 locus on chromosome 2p23.3–p22.3, and linkage to other known loci was excluded. Sequencing two candidate genes, ALK and C2orf18, and a single nucleotide polymorphisms array analysis did not reveal a mutation or copy number variation in a patient from the family. We refined the GINGF3 locus to a 6.56-cM, 8.27-Mb region containing 112 known and hypothetical genes, and our data and a search of the literature suggest that GINGF3 is a major adHGF locus
Antioxidant potential of bitter cumin (Centratherum anthelminticum (L.) Kuntze) seeds in in vitro models
<p>Abstract</p> <p>Background</p> <p>Bitter cumin (<it>Centratherum anthelminticum </it>(L.) Kuntze), is a medicinally important plant. Earlier, we have reported phenolic compounds, antioxidant, and anti-hyperglycemic, antimicrobial activity of bitter cumin. In this study we have further characterized the antioxidative activity of bitter cumin extracts in various in vitro models.</p> <p>Methods</p> <p>Bitter cumin seeds were extracted with a combination of acetone, methanol and water. The antioxidant activity of bitter cumin extracts were characterized in various <it>in vitro </it>model systems such as DPPH radical, ABTS radical scavenging, reducing power, oxidation of liposomes and oxidative damage to DNA.</p> <p>Results</p> <p>The phenolic extracts of bitter cumin at microgram concentration showed significant scavenging of DPPH and ABTS radicals, reduced phosphomolybdenum (Mo(VI) to Mo(V)), ferricyanide Fe(III) to Fe(II), inhibited liposomes oxidation and hydroxyl radical induced damage to prokaryotic genomic DNA. The results showed a direct correlation between phenolic acid content and antioxidant activity.</p> <p>Conclusion</p> <p>Bitter cumin is a good source of natural antioxidants.</p
Establishment of a murine epidermal cell line suitable for in vitro and in vivo skin modelling
<p>Abstract</p> <p>Background</p> <p>Skin diseases are a major health problem. Some of the most severe conditions involve genetic disorders, including cancer. Several of these human diseases have been modelled in genetically modified mice, thus becoming a highly valuable preclinical tool for the treatment of these pathologies. However, development of three-dimensional models of skin using keratinocytes from normal and/or genetically modified mice has been hindered by the difficulty to subculture murine epidermal keratinocytes.</p> <p>Methods</p> <p>We have generated a murine epidermal cell line by serially passaging keratinocytes isolated from the back skin of adult mice. We have termed this cell line COCA. Cell culture is done in fully defined media and does not require feeder cells or any other coating methods.</p> <p>Results</p> <p>COCA retained its capacity to differentiate and stratify in response to increased calcium concentration in the cell culture medium for more than 75 passages. These cells, including late passage, can form epidermis-like structures in three-dimensional <it>in vitro </it>models with a well-preserved pattern of proliferation and differentiation. Furthermore, these cells form epidermis in grafting assays <it>in vivo</it>, and do not develop tumorigenic ability.</p> <p>Conclusions</p> <p>We propose that COCA constitutes a good experimental system for <it>in vitro </it>and <it>in vivo </it>skin modelling. Also, cell lines from genetically modified mice of interest in skin biology could be established using the method we have developed. COCA keratinocytes would be a suitable control, within a similar background, when studying the biological implications of these alterations.</p
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.
Implementation of CYP2D6 copy-number imputation panel and frequency of key pharmacogenetic variants in Finnish individuals with a psychotic disorder
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