A THEORETICAL RESULT ON PHASE-LAG

We prove a Theoretical result which relates phase-lag to the error constant of a numerical method for periodic problem y'' = f(x, y).

Experimental and theoretical aspects of the stabilization of zirconia.

Using the Rietveld method, phases of ceria-doped zirconia, calcined at temperatures of 600 and 900 degrees C, were quantitatively analysed for different concentrations of ceria. The results show that the stabilization of zirconia depends on the dopant concentration and calcination temperature. Moreover, the theoretical calculation using the ab initio Hartree-Fock-Roothaan method indicates that the most stable phases for ceria-stabilized zirconia are cubic or tetragonal, in accordance with experimental results. (C) 1999 Kluwer Academic Publishers.

Designing Gaussian basis sets to the theoretical study of the piezoelectric effect of perovskite (BaTiO3)

Gaussian basis sets (24s14p, 30s19p14d, and 33s21p14d for O (P-3), Ti (S-5), and Ba (S-1) atoms, respectively), are designed with the strategy of the Generator Coordinate Hartree-Fock method. The basis sets are then contracted to [6s4p], [10s5p4d], and [16s9p5d] to O, Ti, and Ba atoms, respectively, and used in calculations of total and orbital energies of (TiO+2)-Ti-1 and (BaO)-Ba-1 fragments for quality evaluation in molecular studies. For O atom, the [6s4p] basis set is enriched with d polarization function and used along with the [10s5p4d] and [16s9p5d] basis sets for the theoretical study of the piezoelectric effect of perovskite (BaTiO3). The results of this work evidence that the piezoelectric properties in BaTiO3 can be caused by electrostatic interactions. (C) 2003 Elsevier B.V. All rights reserved.

On a regular convex solver potential for an elastic-damage constitutive model: a theoretical analysis

This work is related with the proposition of a so-called regular or convex solver potential to be used in numerical simulations involving a certain class of constitutive elastic-damage models. All the mathematical aspects involved are based on convex analysis, which is employed aiming a consistent variational formulation of the potential and its conjugate one. It is shown that the constitutive relations for the class of damage models here considered can be derived from the solver potentials by means of sub-differentials sets. The optimality conditions of the resulting minimisation problem represent in particular a linear complementarity problem. Finally, a simple example is present in order to illustrate the possible integration errors that can be generated when finite step analysis is performed. (C) 2003 Elsevier Ltd. All rights reserved.

Experimental and theoretical study of the compound [Pd(dmba)(NCO)(imz)]

The compound [Pd(dmba)(NCO)(imz)] (dmba = N,N-dimethylbenzilamine; NCO = cyanate; imz = imidazole) was studied through experimental and theoretical methods. The complex was synthesized and characterized by IR and NMR spectroscopy. To an appropriate representation of the molecular environment, Gaussian basis sets for the constituent atoms of the compound were built and, after adequate supplementation with polarization and diffuse functions, they were used to study the molecule. Calculations of electronic and vibrational structure of two possible isomers were carried out, showing that the compound, which contains the NCO GROUP trans to the Pd-C bond, is 4.29 kcal/mol more stable than the analogous one, where the imz ligand is trans to the Pd-C bond. The calculated molecular parameters, bond distances, and bond angles showed that the geometry around the metallic center is square-planar with the cyanate being linear. The theoretical infrared spectrum of C(1) symmetry (electronic state (1)A) is in accordance with the experimental one. It also verified the contribution of Pd (4d(xz) + 4d(yz)) and Pd (4d(xy)) in the HOMO and LUMO orbitals, respectively. (c) 2006 Elsevier B.V. All rights reserved.

A procedure to estimate parameters of a line segment taking into account its representation through pi circuits: Theoretical development

The objective of this paper is to show an alternative methodology to estimate per unit length parameters of a line segment of a transmission line. With this methodology the line segment parameters can be obtained starting from the phase currents and -voltages in receiving and sending end of the line segment. If the line segment is represented as being one or more pi circuits whose frequency dependent parameters are considered lumped, its impedance and admittance can be easily expressed as functions of the currents and voltages at the sending and receiving end. Because we are supposing that voltages and currents at the sending and receiving end of the tine segment (in frequency domain) are known, it is possible to obtains its impedance and admittance and consequently its per unit length longitudinal and transversal parameters. The procedure will be applied to estimate the longitudinal and transversal parameters of a small segment of a single-phase line that is already built.

Theoretical studies on the stability of N-methylformamide in both liquid and gas phases

Ab initio (restricted Hartree-Fock and DFT) and molecular mechanics calculations at MM2 level were performed for N-methylformamide (NMF) molecule and for three dimers in order to investigate the relative stability of the cis and trans conformers. The ab initio calculations show that no intramolecular interaction is relevant for the stability of the conformers explored. The trans conformer is the most stable. The MM calculations revealed that a double H-bonded cyclic cis-cis dimer is the most stable among the studied dimers, followed by a 'linear' H-bonded trans-trans dimer. This 'linear' dimer, however, is prevalent in the liquid phase. (c) 2006 Elsevier B.V. All rights reserved.

An insight into the theoretical investigation of possible piezoelectric effect in samarium titanate (SmTiO3)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

A theoretical study on the photoluminescence of SrTiO3

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Hard tissue formation adjacent to implants of various size and configuration immediately placed into extraction sockets: an experimental study in dogs

ObjectivesTo evaluate the influence of implant size and configuration on osseointegration in implants immediately placed into extraction sockets.Material and methodsImplants were installed immediately into extraction sockets in the mandibles of six Labrador dogs. In the control sites, cylindrical transmucosal implants (3.3 mm diameter) were installed, while in the test sites, larger and conical (root formed, 5 mm diameter) implants were installed. After 4 months of healing, the resorptive patterns of the alveolar crest were evaluated histomorphometrically.ResultsWith one exception, all implants were integrated in mineralized bone, mainly composed of mature lamellar bone. The alveolar crest underwent resorption at the control as well as at the test implants. This resorption was more pronounced at the buccal aspects and significantly greater at the test (2.7 +/- 0.4 mm) than at the control implants (1.5 +/- 0.6 mm). However, the control implants were associated with residual defects that were deeper at the lingual than at the buccal aspects, while these defects were virtually absent at test implants.ConclusionsThe installment of root formed wide implants immediately into extraction sockets will not prevent the resorption of the alveolar crest. In contrast, this resorption is more marked both at the buccal and lingual aspects of root formed wide than at standard cylindrical implants.To cite this article:Caneva M, Salata LA, de Souza SS, Bressan E, Botticelli D, Lang NP. Hard tissue formation adjacent to implants of various size and configuration immediately placed into extraction sockets: an experimental study in dogs.Clin. Oral Impl. Res. 21, 2010; 885-895.doi: 10.1111/j.1600-0501.2010.01931.x.

Synthesis, X-ray Crystal Structure and Theoretical Calculations of Antileishmanial Neolignan Analogues

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

A stochastic shift model for economically designed charts constrained by the process stage configuration

An economic model including the labor resource and the process stage configuration is proposed to design g charts allowing for all the design parameters to be varied in an adaptive way. A random shift size is considered during the economic design selection. The results obtained for a benchmark of 64 process stage scenarios show that the activities configuration and some process operating parameters influence the selection of the best control chart strategy: to model the random shift size, its exact distribution can be approximately fitted by a discrete distribution obtained from a relatively small sample of historical data. However, an accurate estimation of the inspection costs associated to the SPC activities is far from being achieved. An illustrative example shows the implementation of the proposed economic model in a real industrial case. (C) 2011 Elsevier B.V. All rights reserved.

Strong violet-blue light photoluminescence emission at room temperature in SrZrO3: Joint experimental and theoretical study

Ultrafine ordered and disordered SrZrO3 powders were prepared by the polymeric precursor method. The structural evolution from structural disorder to order was monitored by X-ray diffraction and X-ray absorption near-edge spectroscopy. Complex cluster vacancies [ZrO5 center dot V-O(Z)] and [SrOII center dot V-O(Z)] (where V-O(Z) = V-O(X), V-O(center dot) and V-O(center dot center dot)) were proposed for disordered powders. The intense violet-blue light photoluminescence emission measured at room temperature in the disordered powders was attributed to complex cluster vacancies. High-level quantum mechanical calculations within the density functional theory framework were used to interpret the experimental results. (C) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Intense and broad photoluminescence at room temperature in structurally disordered Ba[Zr0.25Ti0.75]O-3 powders: An experimental/theoretical correlation

Intense and broad photoluminescence (PL) emission at room temperature was observed on structurally disordered Ba[Zr0.25Ti0.75]O-3 (BZT) powders synthesized by the polymeric precursor method. BZT powders were annealed at 573 K for different times and at 973 K for 2 h in oxygen atmosphere. The single-phase cubic perovskite structure of the powder annealed at 973 K for 2 It was identified by X-ray diffraction and Fourier transform Raman techniques. PL emission increased with the increase of annealing time, which reached its maximum value in the powder annealed at 573 K for 192 h. First principles quantum mechanical calculations based on density functional theory (B3LYP level) were employed to study the electronic structure of ordered and disordered models. The theoretical calculations and experimental measurements of Ultraviolet-visible absorption spectroscopy indicate that the presence of intermediary energy levels in the band gap is favorable for the intense and broad PL emission at room temperature in disordered BZT powders. The PL behavior is probably due the existence of a charge gradient on the disordered structure, denoted by means of a charge transfer process from [TiO5]-[ZrO6] or [TiO6]-[ZrO5] clusters to [TiO6]-[ZrO6] clusters. (C) 2008 Elsevier Ltd. All rights reserved.