Computational Aspects of the Calculation of Isometry Groups in General Relativity

We describe the ideas behind the package 'isometry', implemented in Maple to calculate isometry groups of dimensions 2, 3 and 4 in General Relativity. The package extends the functionality of previous programs written to perform invariant classification of space-times in General Relativity. Programming solutions used to surmount problems encountered with the calculation of eigenvectors and the determination of the signs of expressions are described. We also show how the package can be used to find the Killing vectors of a space-time.

DFT Study with Inclusion of the Grimme Potential on Anatase TiO2: Structure, Electronic, and Vibrational Analyses

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Investigation on the structural properties in Er-doped PbTiO3 compounds: A correlation between experimental and theoretical results

The aim of this work is to investigate the structural properties of the (Pb1-xErx)TiO3 (PET) powders, with x varying from 0.01 to 0.08, prepared by the polymeric precursor method. Combined X-ray diffraction, Raman spectroscopy and ab initio calculation reveal a diffuse phase-transition of a tetragonal to a cubic phase. The crystalline models built allowed to calculate electronic properties and to analyze the behavior of the doping element in the structure of the material, which are consistent with the experimental results that indicate the beginning of phase-transition from tetragonal to cubic. (C) 2007 Elsevier B.V. All rights reserved.

Exploring the binding mechanism of Guaijaverin to human serum albumin: Fluorescence spectroscopy and computational approach

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Symmetries and time evolution in discrete phase spaces: a soluble model calculation

Using the flexibility and constructive definition of the Schwinger bases, we developed different mapping procedures to enhance different aspects of the dynamics and of the symmetries of an extended version of the two-level Lipkin model. The classical limits of the dynamics are discussed in connection with the different mappings. Discrete Wigner functions are also calculated. © 1995.

Dynamical calculation of direct muon-transfer rates from thermalized muonic hydrogen to C6+ and O8+

Moun-transfer reactions from muonic hydrogen to carbon and oxygen nuclei employing a full quantum-mechanical few-body description of rearrangement scattering were studied by solving the Faddeev-Hahn-type equations using close-coupling approximation. The application of a close-coupling-type ansatz led to satisfactory results for direct muon-transfer reactions from muonic hydrogen to C6+ and O8+.

Analytical functions for the calculation of hyperspherical potential curves of atomic systems

We present angular basis functions for the Schrödinger equation of two-electron systems in hyperspherical coordinates. By using the hyperspherical adiabatic approach, the wave functions of two-electron systems are expanded in analytical functions, which generalizes the Jacobi polynomials. We show that these functions, obtained by selecting the diagonal terms of the angular equation, allow efficient diagonalization of the Hamiltonian for all values of the hyperspherical radius. The method is applied to the determination of the 1S e energy levels of the Li + and we show that the precision can be improved in a systematic and controllable way. ©2000 The American Physical Society.

Variational calculation of positronium-helium-atom scattering length

A basis-set calculation scheme for S-waves Ps-He elastic scattering below the lowest inelastic threshold was formulated using a variational expression for the transition matrix. The scheme was illustrated numerically by calculating the scattering length in the electronic doublet state: a=1.0±0.1 a.u.

Determination of a method for calculation of allometric condition factor of fish

There is no agreement among authors that study fish condition by the allometric method (K=W/Lb) with regard to the best procedure for b coefficient calculation. Some authors use a constant coefficient for all sub-samples (seasons of the year, for instance), whilst others calculate b value for each sub-sample. To demonstrate which of these methods fits better, this study verified that the use of one b value for each sub-sample leads to distortion of Condition Factor values. Comparing the two tested methods, it may be concluded that the method which calculates b coefficient from groupings of all individuals and uses b as a constant value for all sub-samples is the most convenient method to study fish condition.

Density functional theory calculation of the electronic structure of Ba0.5Sr0.5TiO3: Photoluminescent properties and structural disorder

First-principles quantum-mechanical techniques, based on density functional theory (B3LYP level) were employed to study the electronic structure of ordered and deformed asymmetric models for Ba0.5Sr 0.5TiO3. Electronic properties are analyzed and the relevance of the present theoretical and experimental results on the photoluminescence behavior is discussed. The presence of localized electronic levels in the band gap, due to the symmetry break, would be responsible for the visible photoluminescence of the amorphous state at room temperature. Thin films were synthesized following a soft chemical processing. Their structure was confirmed by x-ray data and the corresponding photoluminescence properties measured.

Distribution line models analysis for loss calculation within three-phase three-wire power flow algorithms

Three-phase three-wire power flow algorithms, as any tool for power systems analysis, require reliable impedances and models in order to obtain accurate results. Kron's reduction procedure, which embeds neutral wire influence into phase wires, has shown good results when three-phase three-wire power flow algorithms based on current summation method were used. However, Kron's reduction can harm reliabilities of some algorithms whose iterative processes need loss calculation (power summation method). In this work, three three-phase three-wire power flow algorithms based on power summation method, will be compared with a three-phase four-wire approach based on backward-forward technique and current summation. Two four-wire unbalanced medium-voltage distribution networks will be analyzed and results will be presented and discussed. © 2004 IEEE.

Influence of the supply of reactive power in the calculation of the transfer capability

This paper presents some initial concepts for including reactive power in linear methods for computing Available Transfer Capability (ATC). It is proposed an approximation for the reactive power flows computation that uses the exact circle equations for the transmission line complex flow, and then it is determined the ATC using active power distribution factors. The transfer capability can be increased using the sensitivities of flow that show the best group of buses which can have their reactive power injection modified in order to remove the overload in the transmission lines. The results of the ATC computation and of the use of the sensitivities of flow are presented using the Cigré 32-bus system. © 2004 IEEE.

Monte Carlo and analytical calculation of lateral deflection of proton beams in homogeneous targets

Proton radiation therapy is a precise form of radiation therapy, but the avoidance of damage to critical normal tissues and the prevention of geographical tumor misses require accurate knowledge of the dose delivered to the patient and the verification of his position demand a precise imaging technique. In proton therapy facilities, the X-ray Computed Tomography (xCT) is the preferred technique for the planning treatment of patients. This situation has been changing nowadays with the development of proton accelerators for health care and the increase in the number of treated patients. In fact, protons could be more efficient than xCT for this task. One essential difficulty in pCT image reconstruction systems came from the scattering of the protons inside the target due to the numerous small-angle deflections by nuclear Coulomb fields. The purpose of this study is the comparison of an analytical formulation for the determination of beam lateral deflection, based on Molière's theory and Rutherford scattering with Monte Carlo calculations by SRIM 2008 and MCNPX codes. © 2010 American Institute of Physics.

Analysis of the influence of pre-loading in the rating life calculation of tapered roller bearings applied to lightweight front-axle differentials

For intricate automotive systems that enclose several components, such as gearboxes, an important aspect of the design is defining the correct assembly parameters. A proper assembly can ensure optimized operating conditions and therefore the components can achieve a longer life. In the case of the support bearings applied to front-axle lightweight differentials, the assembly preload is a major aspect for an adequate performance of the system. During the design phase it is imperative to define reference values to this preload, so the application would endure its requirements. However, with the assistance of computer simulations, it is possible to determine an optimum condition of operation, i.e. optimum pre-load, which would increase the system reliability. This paper presents a study on the influence of preload on the rating life of tapered roller bearings applied to light-weight front axle differentials, evaluating how preload affects several key parameters such as rating life and displacement of components, taking into account the flexibility of the surrounding differential housing. Copyright © 2012 SAE International.

Towards an insight on photodamage in hair fibre by UV-light: An experimental and theoretical study

Synopsis: Objectives: In this research, an experimental and theoretical study was conducted to design a photodegradation mechanism of the amino acid tryptophan (Trp) in hair fibres. Methods: For the experimental research, Caucasian hair fibres were exposed to several different solar radiation simulation periods. Then, Trp and its photoproducts (N-formylkynurenine and kynurenine) were assayed by excitation and emission spectroscopic analysis. Results: For the theoretical study, reactions involved in the photodegradation of Trp were evaluated by high-level quantum mechanical calculations in a density functional theory (DFT) framework which indicate a probable Trp degradation mechanism with a minimum expended energy pathway. Conclusion: The biochemistry concerning these reactions is essentially important for a biological system where the degradation of Trp occurs. © 2013 John Wiley & Sons Ltd.