3-manifolds in Euclidean space from a contact viewpoint

We study the geometry of 3-manifolds generically embedded in R(n) by means of the analysis of the singularities of the distance-squared and height functions on them. We describe the local structure of the discriminant (associated to the distribution of asymptotic directions), the ridges and the flat ridges.

Synchrotron X-ray imaging via ultra-small-angle scattering: principles of quantitative analysis and application in studying bone integration to synthetic grafting materials

Optimized experimental conditions for extracting accurate information at subpixel length scales from analyzer-based X-ray imaging were obtained and applied to investigate bone regeneration by means of synthetic beta-TCP grafting materials in a rat calvaria model. The results showed a 30% growth in the particulate size due to bone ongrowth/ingrowth within the critical size defect over a 1-month healing period.

Critical discontinuous phase transition in the threshold contact process

We analyze a threshold contact process on a square lattice in which particles are created on empty sites with at least two neighboring particles and are annihilated spontaneously. We show by means of Monte Carlo simulations that the process undergoes a discontinuous phase transition at a definite value of the annihilation parameter, in accordance with the Gibbs phase rule, and that the discontinuous transition exhibits critical behavior. The simulations were performed by using boundary conditions in which the sites of the border of the lattice are permanently occupied by particles.

Self-assembling of phenothiazine compounds investigated by small-angle X-ray scattering and electron paramagnetic resonance spectroscopy

Small-angle X-ray scattering (SAXS) and electron paramagnetic resonance (EPR) have been carried out to investigate the structure of the self-aggregates of two phenothiazine drugs, chlorpromazine (CPZ) and trifluoperazine (TFP), in aqueous solution. In the SAXS studies, drug solutions of 20 and 60 mM, at pH 4.0 and 7.0, were investigated and the best data fittings were achieved assuming several different particle form factors with a homogeneous electron density distribution in respect to the water environment. Because of the limitation of scattering intensity in the q range above 0.15 angstrom(-1), precise determination of the aggregate shape was not possible and all of the tested models for ellipsoids, cylinders, or parallelepipeds fitted the experimental data equally well. The SAXS data allows inferring, however, that CPZ molecules might self-assemble in a basis set of an orthorhombic cell, remaining as nanocrystallites in solution. Such nanocrystals are composed of a small number of unit cells (up to 10, in c-direction), with CPZ aggregation numbers of 60-80. EPR spectra of 5- and 16-doxyl stearic acids bound to the aggregates were analyzed through simulation, and the dynamic and magnetic parameters were obtained. The phenothiazine concentration in EPR experiments was in the range of 5-60 mM. Critical aggregation concentration of TFP is lower than that for CPZ, consistent with a higher hydrophobicity of TFP. At acidic pH 4.0 a significant residual motion of the nitroxide relative to the aggregate is observed, and the EPR spectra and corresponding parameters are similar to those reported for aqueous surfactant micelles. However, at pH 6.5 a significant motional restriction is observed, and the nitroxide rotational correlation times correlate very well with those estimated for the whole aggregated particle from SAXS data. This implies that the aggregate is densely packed at this pH and that the nitroxide is tightly bound to it producing a strongly immobilized EPR spectrum. Besides that, at pH 6.5 the differences in motional restriction observed between 5- and 16-DSA are small, which is different from that observed for aqueous surfactant micelles.

Critical behavior of a contact process with aperiodic transition rates

We performed Monte Carlo simulations to investigate the steady-state critical behavior of a one-dimensional contact process with an aperiodic distribution of rates of transition. As in the presence of randomness, spatial fluctuations can lead to changes of critical behavior. For sufficiently weak fluctuations, we give numerical evidence to show that there is no departure from the universal critical behavior of the underlying uniform model. For strong spatial fluctuations, the analysis of the data indicates a change of critical universality class.

Azo-group dihedral angle torsion dependence on temperature: A theorerical-experimental study

Quantum chemical calculations were carried out to explain the observed shifts in the absorption spectrum of different azo-aromatic compounds due to changes in the dihedral angle of the azo-group. Our results reveal that the pi-pi* transition presents a hypsochromic shift and an oscillator strength drop upon increase of the dihedral angle. Nevertheless, the pi-pi* transition exhibits the opposite behavior. This effect is attributed to the reduction in the pi-electron conjugation length of the molecule. Experimentally, we performed temperature dependence measurements of the linear absorption spectrum. Both the theoretical and experimental results demonstrate that small energy changes are mirrored in the electronic transitions of conjugated linear molecules. (C) 2010 Elsevier B.V. All rights reserved.

Structural Characterization of Rare-Earth Doped Yttrium Aluminoborate Laser Glasses Using Solid State NMR

The structure of laser glasses in the system (B(2)O(3))(0.6){(Al(2)O(3))(0.4-x)(Y(2)O(3))(x)} (0.1 <= x <= 0.25) has been investigated by means of (11)B, (27)Al, and (89)Y solid state NMR as well as Y-3d core-level X-ray photoelectron spectroscopy, (11)B magic-angle spinning (MAS) NMR spectra reveal that the majority of the boron atoms are three-coordinated, and a slight increase of four-coordinated boron content with increasing x can be noticed. (27)Al MAS NMR spectra show that the alumina species are present in the coordination states four, five and six. All of them are in intimate contact with both the three- and the four-coordinate boron species and vice versa, as indicated by (11)B/(27)Al rotational echo double resonance (REDOR) data. These results are consistent with the formation of a homogeneous, nonsegregated glass structure. For the first time, (89)Y solid state NMR has been used to probe the local environment of Y(3+) ions in a glass-forming system. The intrinsic sensitivity problem associated with (89)Y NMR has been overcome by combining the benefits of paramagnetic doping with those of signal accumulation via Carr-Purcell spin echo trains. Both the (89)Y chemical shifts and the Y-3d core level binding energies are found to be rather sensitive to the yttrium bonding state and reveal that the bonding properties of the yttrium atoms in these glasses are similar to those found in the model compounds YBO(3) and YAl(3)(BO(3))(4), Based on charge balance considerations as well as (11)B NMR line shape analyses, the dominant borate species are concluded to be meta- and pyroborate anions.

The Mobility of Chondroitin Sulfate in Articular and Artificial Cartilage Characterized by (13)C Magic-Angle Spinning NMR Spectroscopy

We have studied the molecular dynamics of one of the major macromolecules in articular cartilage, chondroitin sulfate. Applying (13)C high-resolution magic-angle spinning NMR techniques, the NMR signals of all rigid macromolecules in cartilage can be suppressed, allowing the exclusive detection of the highly mobile chondroitin sulfate. The technique is also used to detect the chondroitin sulfate in artificial tissue-engineered cartilage. The tissue-engineered material that is based on matrix producing chondrocytes cultured in a collagen gel should provide properties as close as possible to those of the natural cartilage. Nuclear relaxation times of the chondroitin sulfate were determined for both tissues. Although T(1) relaxation times are rather similar, the T(2) relaxation in tissue-engineered cartilage is significantly shorter. This suggests that the motions of chondroitin sulfate in data:rat and artificial cartilage different. The nuclear relaxation times of chondroitin sulfate in natural and tissue-engineered cartilage were modeled using a broad distribution function for the motional correlation times. Although the description of the microscopic molecular dynamics of the chondroitin sulfate in natural and artificial cartilage required the identical broad distribution functions for the correlation times of motion, significant differences in the correlation times of motion that are extracted from the model indicate that the artificial tissue does not fully meet the standards of the natural ideal. This could also be confirmed by macroscopic biomechanical elasticity measurements. Nevertheless, these results suggest that NMR is a useful tool for the investigation of the quality of artificially engineered tissue. (C) 2010 Wiley Periodicals, Inc. Biopolymers 93: 520-532, 2010.

Lower and Upper Neoproterozoic magmatic records in Itaiacoca Belt (Parana-Brazil): Zircon ages and lithostratigraphy studies

The Itaiacoca Belt is a sequence of metavolcanic and metasedimentary rocks that crop out east of Parana and southeast of Sao Paulo states, in southern Brazil. This geologic-geochronologic study supports division of the Itaiacoca Belt into two major lithologic sequences. The older is a carbonate platform sequence (dolomitic meta-limestones/metamarls/calc-phyllites/ carbonate phyllites) with minimum deposition ages related to the end of the Mesoproterozoic/beginning of the Neoproterozoic (1030-908 Ma:U-Pb, zircon of metabasic rocks). The younger sequence contains mainly clastics deposits (meta-arkoses/metavolcanics/metaconglomerates/metapelites) with deposition ages related to the Neoproterozoic (645-628 Ma:U-Pb,zircon of metavolcanic rocks). These ages are quite close to K-Ar ages (fine fraction) of the 628-610 Ma interval, associated with metamorphism and cooling of the Itaiacoca Belt. The contact between the dolomitic meta-limestones and meta-arkoses is marked by intense stretching and high-angle foliation, suggesting that the discontinuity between these associations resulted from shearing. It is proposed here that the term Itaiacoca Sequence, should represent the dolomitic meta-limestones, and the term Abapa Sequence represents the meta-arkoses/metavolcanics/phyllites. in a major tectonic context, these periods are related to the break-up of Rodinia Supercontinent (1030-908 Ma) and the amalgamation of the Gondwana Supercontinent (645-628 Ma). (C) 2008 International Association for Gondwana Research. Published by Elsevier B.V. All rights reserved.

Minimization of stock weight during close-die forging of a spindle

In this paper, Finite Element method and full-scale experiments have been used to study a hot forging method for fabri-cation of a spindle using reduced initial stock size. The forging sequence is carried out in two stages. In the first stage, the hot rolled cylindrical billet is pre-formed and pierced in a closed die using a spherical nosed punch to within 20 mm of its base. This process of piercing or impact extrusion leads to high strains within the work piece but requires high press loads. In the second stage, the resulting cylinder is placed in a die with a flange chamber and upset forged to form a flange. The stock mass is optimized for complete die filling. Process parameters such as effective strain distribution, material flow and forging load in different stages of the process are analyzed. It is concluded from the simulations that minor modifications of piercing punch geometry to reduce contact between the punch and emerging vertical walls of the cylinder appreciably reduces the piercing load. In the flange chamber, a die surfaces angle of 52° instead of 45° is pro-posed to ensure effective material flow and exert sufficient tool pressure to achieve complete cavity filling. In order to achieve better compression, it is also proposed to shorten both the length of the inserted punch and the die “tongues” by a few mm.