Static simulation of bulk and selected surfaces of anatase TiO2

A theoretical investigation has been carried out to characterize bulk and selected surfaces of anatase TiO2. The calculations are performed using a B3LYP hybrid functional and 6-31G basis set within the periodic density functional approximation. Optimization procedures have been employed to determine the equilibrium geometry of the crystal and slab surface models. The compressibility, band structure, and the bulk and surface charge distributions are reported. The surface relative energies are identified to follow the sequence: (001) < (101) < (100) much less than (110) < < < (111), from the most stable surface to the least stable one. Relaxation of (001) and (101) surfaces are moderate, with no displacements exceeding; approximate to0.19 Angstrom. The theoretical results are compared with previous theoretical studies and available experimental data. (C) 2001 Elsevier B.V. B.V. All rights reserved.

Divergence Between Sympatric Rice- and Maize-Infecting Populations of Rhizoctonia solani AG-1 IA from Latin America

The basidiomycetous fungus, Rhizoctonia solani anastomosis group (AG)-1 IA is a major pathogen in Latin America causing sheath blight (SB) of rice Particularly in Venezuela. the fungus also Causes banded leaf and sheath blight (BLSB) oil maize, which is considered all emerging disease problem where maize replaced traditional rice-cropping areas or is now planted in adjacent. fields Our goals in this study Were 10 elucidate (i) the effects of host specialization on gene flow between sympatric and allopatric rice and maize-infecting fungal populations and (ii) the reproductive mode of the fungus, looking for evidence of recombination in total, 375 isolates of R. solani AG1 IA sampled from three sympatric rice and maize fields in Venezuela (Porutuguesa State) and two allopatric rice fields from Colombia (Meta State) and Panama (Chiriqui State) were genotyped Using, 10 microsatellite loci Allopatric populations from Venezuela. Colombia. and Panama were significantly differentiated (Phi(ST), of 0 16 to 0 34). Partitioning of the genetic diversity indicated differentiation between sympatric populations from different host species, with 17% of the total genetic variation distributed between hosts while only 3 to 6% wits distributed geographically among the sympatric Venezuelan Fields We detected symmetrical historical migration between the rice- and the maize-infecting populations from Venezuela Rice- and maize-derived isolates were able to infect built rice and maize but were more aggressive Oil their original hosts, consistent with host specialization. Because the maize- and rice-infecting populations are still cross-pathogenic, we postulate that the genetic differentiation was relatively recent and mediated via a host shift. An isolation with nu.-ration analysis indicated that the maize-infecting population diverged from the rice-infecting population between 40 and 240 years ago Our findings also suggest that maize-infecting Populations have a mainly recombining reproductive system whereas the rice-infecting Populations have a Mixed reproductive system in Latin America

On the algebraic K theory of the massive D8 and M9-branes

In this paper we review some basic relations of algebraic K theory and we formulate them in the language of D-branes. Then we study the relation between the D8-branes wrapped on an orientable, compact manifold W in a massive Type IIA, supergravity background and the M9-branes wrapped on a compact manifold Z in a massive d = 11 supergravity background from the K-theoretic point of view. By interpreting the D8-brane charges as elements of K-0(C(W)) and the (inequivalent classes of) spaces of gauge fields on the M9-branes as the elements of K-0(C(Z) x ((k) over bar*) G) where G is a one-dimensional compact group, a connection between charges and gauge fields is argued to exists. This connection could be realized as a composition map between the corresponding algebraic K theory groups.

Massless DKP fields in Riemann-Cartan spacetimes

We study massless Duffin-Kemmer-Petiau (DKP) fields in the context of Einstein-Cartan gravitation theory, interacting via minimal coupling procedure. In the case of an identically vanishing torsion (Riemannian spacetimes) we show that there exist local gauge symmetries which reproduce the usual gauge symmetries for the massless scalar and electromagnetic fields. on the other hand, similarly to what happens with the Maxwell theory, a nonvanishing torsion, in general, breaks the usual U(1) local gauge symmetry of the electromagnetic field or, from a different point of view, imposes conditions on the torsion.

Schwinger-Dyson equations and dynamical gluon mass generation

We obtain a solution for the gluon propagador in Landau gauge within two distinct approximations for the Schwinger-Dyson equations (SIDE). The first, named Mandelstam's approximation, consist in neglecting all contributions that come from fermions and ghosts fields while in the second, the ghosts fields are taken into account leading to a coupled system of integral equations. In both cases we show that a dynamical mass for the gluon propagator can arise as a solution.

Interacting spin 0 fields with torsion via Duffin-Kemmer-Petiau theory

Here we study the behaviour of the spin 0 sector of the DKP field in spaces with torsion. First we show that in a Riemann-Cartan manifold the DKP field presents an interaction with torsion when minimal coupling is performed, contrary to the behaviour of the KO field, a result that breaks the usual equivalence between the DKP and the KG fields.Next we analyse the case of the Teleparallel Equivalent of General Relativity (Weitzenbock manifold), showing that in this case there is a perfect agreement between KG and DKP fields. The origins of both results are also discussed.

Equivalence between the semiclassical and effective approaches to gravity

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

A study of histological responses from Ti-6Al-7Nb alloy dental implants with and without plasma-sprayed hydroxyapatite coating in dogs

Titanium alloys are hoped to be used much more for applications as implant materials in the medical and dental fields because of their basic properties, such as biocompatibility, corrosion resistance and specific strength compared with other metallic implant materials. Thus, the Ti-6Al-7Nb alloy that has recently been developed for biomedical use, that is, primarily developed for orthopaedic use, is to be studied in this paper, for application in dental implants. The biocompatibility test in vivo was carried out in dogs and the osseointegration was verified through histological analysis of the samples of the Ti-6Al-7Nb alloy with and without hydroxyapatite coating that were inserted in the alveoli. Within the controlled conditions the samples did not show any toxic effects on the cells. (C) 2001 Kluwer Academic Publishers.

Neutrinos and electromagnetic gauge invariance

We examine a recently proposed connection constraining U(1)(em) electromagnetic gauge invariance and the nature of neutrino mass terms in the framework of G(0) = SU(3)(C) x G(W) x U(1)(N) gauge extensions of the standard model where G(W) denotes the weak isospin special unitary extended groups. We show that in a large class of G(0) models there is a unique fermion representation content and scalar fields which select the neutrino mass terms. Noteworthy. even though there are mathematically equivalent representation contents then can be different aspects concerning the physical consequences which are not a mere truism.

Numerical and experimental analysis of natural convection in a cavity heated from below

In this work, an analysis of the natural convection flow caused by heat sources dissipating energy at a constant rate simulating electronic components mounted at the bottom surface of a cavity symmetrically cooled from the sides and insulated at the top is performed. This problem was studied numerically and experimentally for several aspect ratios (height/width), for different levels of dissipation in the sources, and for different side wall temperatures. Temperature and velocity fields were determined as well as the temperature variation along the surface where the sources are mounted and the average Nusselt number in the source surfaces. Numerical and experimental results were found to agree.

Size effect on structure and dielectric properties of Nb-doped barium titanate

It is known that the dielectric properties of BaTiO3 (BT) are strongly dependent on its grain size. Coarse-grained ceramics of pure BT showed lower dielectric constant at room temperature then fine grained. Many authors considered that when the grain size is lower than 700 nm, the lattice of BT changes from tetragonal to pseudocubic, and the dielectric constant value is very low. In the doped BT this effect is more complex, because it is necessary to consider also the influence of dopants. The grain size effect on the structure and dielectric properties of niobium-doped barium titanate was investigated. Niobium-doped barium titanate was prepared from powders obtained by doping of commercial barium titanate and from organometallic complex using citrates as precursors (Pechini procedure). The crystal and microstructure of sintered niobium-doped barium titanate were determined. Dielectric constant and dissipation factor were measured. The observation confirmed that the structure and properties are strongly dependent on grain size. (C) 2003 Elsevier B.V. B.V. All rights reserved.

Correlation between structural data and spectroscopic studies of a new beta-diketonate complex with trivalent europium and gadolinium

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Preparation, characterization and spectroscopy of the europium diphenylphosphinate complex

The purpose of this work is to study the preparation and spectroscopic behavior of the europium diphenylphosphinate complex -Eu(DPP)3. Elemental and thermogravimetric analysis, powder X-ray diffractometry, and infrared spectroscopy were applied to characterize the formula of the final product and the sixfold coordination of the Eu3+ ion. Excitation and emission spectra have been recorded at liquid nitrogen and room temperatures. The 5D0→7F2 transition intensity decreases when T decreases in comparison to the 5D0→7F1 transition intensity. Molecular mechanic calculations were developed in order to obtain the spatial coordinates of the Eu3+ and ligand ions. The simple overlap model was used to calculate the total splitting of the 5D0→7F1 transition, 5D0→7F0/5D 0→7F2 ntensity ratio and the intensity parameters, Ωλ (λ=2 and 4). Good agreements between theoretical predictions and experimental results have been obtained with g=2/3 as the effective charge and α=0.8×10-24 cm3 as the isotropic polarizability of the oxygen. © 1998 Elsevier Science S.A.

Optimization procedures in the design of continuous induction hardening and tempering installations for magnetic steel bars

An inverse problem concerning the industrial process of steel bars hardening and tempering is considered. The associated optimization problem is formulated in terms of membership functions and, for the sake of comparison, also in terms of quadratic residuals; both geometric and electromagnetic design variables have been considered. The numerical solution is achieved by coupling a finite difference procedure for the calculation of the electromagnetic and thermal fields to a deterministic strategy of minimization based on modified Flctcher and Reeves method. © 1998 IEEE.

Synthesis and characterization of the mer-[RuCl3(NO)(dppb)] isomer. X-ray structures of fac-[RuCl3(NO)(dppm)], cis-[RuCl2(dppm)2] and mer-[RuCl3(NO)(dppb)] [dppm=1,2-Bis(diphenylphosphino)methane and dppb=1,4-Bis(diphenylphosphino)butane]

The fac-[RuCl3(NO)(dppm)] (1) and cis-[RuCl2(dppm)2] (2) complexes were obtained with co-crystallization in the solid state from the reaction of RuCl3(NO) with the diphosphine in dichloromethane. mer-[RuCl3(NO)(dppb)] (3) was obtained from [RuCl3(dppb)(H2O)] by bubbling NO for 30 min in the same solvent. The crystal and molecular structures of these three compounds have been determined from X-ray studies. © Elsevier Science Ltd.