Electronic properties of liquid hydrogen fluoride: A sequential quantum mechanical/Born-Oppenheimer molecular dynamics approach

The electronic properties of liquid hydrogen fluoride (HF) were investigated by carrying out sequential quantum mechanics/Born-Oppenheimer molecular dynamics. The structure of the liquid is in good agreement with recent experimental information. Emphasis was placed on the analysis of polarisation effects, dynamic polarisability and electronic excitations in liquid HF. Our results indicate an increase in liquid phase of the dipole moment (similar to 0.5 D) and isotropic polarisability (5%) relative to their gas-phase values. Our best estimate for the first vertical excitation energy in liquid HF indicates a blue-shift of 0.4 +/- 0.2 eV relative to that of the gas-phase monomer (10.4 eV). (C) 2010 Elsevier B.V. All rights reserved.

Electronic structure and optical properties of BaMoO(4) powders

Barium molybdate (BaMoO(4)) powders were synthesized by the co-precipitation method and processed in microwave-hydrothermal at 140 degrees C for different times. These powders were characterized by X-ray diffraction (XRD), Fourier transform Raman (FT-Raman), Fourier transform infrared (FT-IR), ultraviolet-visible (UV-vis) absorption spectroscopies and photoluminescence (PL) measurements. XRD patterns and FT-Raman spectra showed that these powders present a scheelite-type tetragonal structure without the presence of deleterious phases. FT-IR spectra exhibited a large absorption band situated at around 850.4 cm(-1), which is associated to the Mo-O antisymmetric stretching vibrations into the [MoO(4)] clusters. UV-vis absorption spectra indicated a reduction in the intermediary energy levels within band gap with the processing time evolution. First-principles quantum mechanical calculations based on the density functional theory were employed in order to understand the electronic structure (band structure and density of states) of this material. The powders when excited with different wavelengths (350 nm and 488 nm) presented variations. This phenomenon was explained through a model based in the presence of intermediary energy levels (deep and shallow holes) within the band gap. (C) 2009 Elsevier B.V. All rights reserved.

Menezesite, the first natural heteropolyniobate, from Cajati, Sao Paulo, Brazil: Description and crystal structure

Menezesite, ideally Ba2MgZr4(BaNb12O42)center dot 12H(2)O, occurs as a vug mineral in the contact zone between dolomite carbonatite and ""jacupirangite"" (=a pyroxenite) at the Jacupiranga mine, in Cajati county, Sao Paulo state, Brazil, associated with dolomite, calcite, magnetite, clinohumite, phlogopite, ancylite-(Ce), strontianite, pyrite, and tochilinite. This is also the type locality for quintinite-2H. The mineral forms rhombododecahedra up to I mm, isolated or in aggregates. Menezesite is transparent and displays a vitreous luster; it is reddish brown with a white streak. It is non-fluorescent. Mohs hardness is about 4. Calculated density derived from the empirical formula is 4.181 g/cm(3). It is isotropic, 1.93(1) (white light); n(calc) = 2.034. Menezesite exhibits weak anomalous birefringence. The empirical formula is (Ba1.47K0.53Ca0.3,Ce0.17Nd0.10Na0.06La0.02)(Sigma 2.66)(Mg0.94Mn0.23Fe0.23Al0.03)(Sigma 1.43)(Zr2.75Ti0.96Th0.29)(Sigma 4.00)[(Ba0.72Th0.26U0.02)(Sigma 1.00)(Nb9.23Ti2.29Ta0.36Si0.12)Sigma O-12.00(42)]center dot 12H(2)O. The mineral is cubic, space group 10 (204), a = 13.017(1) angstrom, V = 2206(1) angstrom(3), Z = 2. Menezesite is isostructural with the synthetic compound Mg-7[MgW12O42](OH)(4)center dot 8H(2)O. The mineral was named in honor of Luiz Alberto Dias Menezes Filho (born 1950), mining engineer, mineral collector and merchant. Both the description and the name were approved by the CNMMN-IMA (Nomenclature Proposal 2005-023). Menezesite is the first natural heteropolyniobate. Heteropolyanions have been employed in a range of applications that include virus-binding inorganic drugs (including the AIDs virus), homogeneous and heterogeneous catalysts, electro-optic and electrochromic materials, metal and protein binding, and as building blocks for nanostructuring of materials.

Population structure and effects of inbreeding on milk yield and quality of Murrah buffaloes

To provide data for conservation, selection, and expansion programs of buffalo herds, this study evaluated the history of a population of Murrah buffaloes based on population structure and the effect of inbreeding on accumulated 305-d milk yield (MY), fat yield (FY), protein yield (PY), mozzarella production (MProd), and somatic cell score (SCS). The usefulness of including the individual inbreeding coefficient (F) or individual increase in inbreeding coefficient (Delta F) in the model to describe inbreeding depression was evaluated. Pedigree information from 8,054 animals born between 1976 and 2008 and 4,497 lactation records obtained from 12 herds were used. The realized effective population size was 40.10 +/- 1.27, and the mean F of the entire population was 2.14%. The ratio between the number of founders and ancestors demonstrated the existence of a bottleneck in the pedigree of this population, which may contribute to a reduction of genetic diversity. The effect of F on MY, FY, PY, MProd, and SCS was -1.005 kg, -0.299 kg, -0.246 kg, -1.201 kg, and -0.002 units, and the effect of Delta F transformed to equivalent F (%) for a mean of 2.57 equivalent generations was -4.287 kg, -0.581 kg, -0.383 kg, -2.001 kg, and -0.007 units, respectively. The inbreeding depression observed may have important economic repercussions for production systems. The Delta F can be considered the better of the two indicators of inbreeding depression due to its properties that prevent underestimation of this effect. A designed mating system to avoid inbreeding may be applied to this population to maintain genetic diversity.

Influence of data structure on the estimation of the additive genetic direct and maternal covariance for early growth traits in Nellore cattle

The objective of the present study was to investigate the effect of data structure on estimated genetic parameters and predicted breeding values of direct and maternal genetic effects for weaning weight (WW) and weight gain from birth to weaning (BWG), including or not the genetic covariance between direct and maternal effects. Records of 97,490 Nellore animals born between 1993 and 2006, from the Jacarezinho cattle raising farm, were used. Two different data sets were analyzed: DI_all, which included all available progenies of dams without their own performance; DII_all, which included DI_all + 20% of recorded progenies with maternal phenotypes. Two subsets were obtained from each data set (DI_all and DII_all): DI_1 and DII_1, which included only dams with three or fewer progenies; DI_5 and DII_5, which included only dams with five or more progenies. (Co)variance components and heritabilities were estimated by Bayesian inference through Gibbs sampling using univariate animal models. In general, for the population and traits studied, the proportion of dams with known phenotypic information and the number of progenies per dam influenced direct and maternal heritabilities, as well as the contribution of maternal permanent environmental variance to phenotypic variance. Only small differences were observed in the genetic and environmental parameters when the genetic covariance between direct and maternal effects was set to zero in the data sets studied. Thus, the inclusion or not of the genetic covariance between direct and maternal effects had little effect on the ranking of animals according to their breeding values for WW and BWG. Accurate estimation of genetic correlations between direct and maternal genetic effects depends on the data structure. Thus, this covariance should be set to zero in Nellore data sets in which the proportion of dams with phenotypic information is low, the number of progenies per dam is small, and pedigree relationships are poorly known. (c) 2012 Elsevier B.V. All rights reserved.

Electronic structure and optical properties of BaMoO4 powders

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Notes on vibration control of a micro/macromanipulator mounted on a flexible structure

The objective of this study is to describe the design and the implementation of an experimental set-up used to study the dynamics, the experimental identification, and the active vibration control of a flexible structure mounted manipulator system. The system consists of a three-degree-of-freedom cylindrical manipulator system with a flexible link on its tip. A two-degree-of-freedom polar rigid manipulator is mounted on the flexible macromanipulator. The dynamic modelling and experimental modal analysis identification in the frequency domain are being applied to design active digital control strategies for the micro-manipulator system to damp the mechanical vibrations of the flexible structure on the tip of the macro-manipulator system.

On energy pumping, synchronization and beat phenomenon in a nonideal structure coupled to an essentially nonlinear oscillator

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

Population structure and genetic variability in the Murrah dairy breed of water buffalo in Brazil accessed via pedigree analysis

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Population genetic structure and dispersal in white-lipped peccaries (Tayassu pecari) from the Brazilian Pantanal

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

Vocal folds vibrations with a three-dimensional deformable model

In this work a computational method is presented to simulate the movements of vocal folds in three dimensions. The proposed model consists of a mesh free structure where each vertex is connected its neighbor through a group spring-damper. Forced oscillations were studied by time varying surface forces. The preliminary results using this model are similar with the literature and with the experimental stroboscopic observations of larynx. © 2006 IEEE.

A structure excited by a DC motor of limited power supply and controlled by a pendulum like device

In this paper, a mathematical model is derived via Lagrange's Equation for a shear building structure that acts as a foundation of a non-ideal direct current electric motor, controlled by a mass loose inside a circular carving. Non-ideal sources of vibrations of structures are those whose characteristics are coupled to the motion of the structure, not being a function of time only as in the ideal case. Thus, in this case, an additional equation of motion is written, related to the motor rotation, coupled to the equation describing the horizontal motion of the shear building. This kind of problem can lead to the so-called Sommerfeld effect: steady state frequencies of the motor will usually increase as more power (voltage) is given to it in a step-by-step fashion. When a resonance condition with the structure is reached, the better part of this energy is consumed to generate large amplitude vibrations of the foundation without sensible change of the motor frequency as before. If additional increase steps in voltage are made, one may reach a situation where the rotor will jump to higher rotation regimes, no steady states being stable in between. As a device of passive control of both large amplitude vibrations and the Sommerfeld effect, a scheme is proposed using a point mass free to bounce back and forth inside a circular carving in the suspended mass of the structure. Numerical simulations of the model are also presented Copyright © 2007 by ASME.

On the control of vibrations using synchrophasing

This paper describes the application of a technique, known as synchrophasing, to the control of machinery vibration. It is applicable to machinery installations, in which several synchronous machines, such as those driven by electrical motors, are fitted to an isolated common structure known as a machinery raft. To reduce the vibration transmitted to the host structure to which the machinery raft is attached, the phase of the electrical supply to the motors is adjusted so that the net transmitted force to the host structure is minimised. It is shown that while this is relatively simple for an installation consisting of two machines, it is more complicated for installations in which there are more than two machines, because of the interaction between the forces generated by each machine. The development of a synchrophasing scheme, which has been applied to propeller aircraft, and is known as Propeller Signature Theory (PST) is discussed. It is shown both theoretically and experimentally, that this is an efficient way of controlling the phase of multiple machines. It is also shown that synchrophasing is a worthwhile vibration control technique, which has the potential to suppress vibration transmitted to the host structure by up to 20 dB at certain frequencies. Although the principle of synchronisation has been demonstrated on a one-dimensional structure, it is believed that this captures the key features of the approach. However, it should be realised that the mode-shapes of a machinery raft may be more complex than that of a one-dimensional structure and this may need to be taken into account in a real application. © 2013 Elsevier Ltd.

Maternal obesity disturbs the postnatal development of gonocytes in the rat without impairment of testis structure at prepubertal age

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Active modal damping control of a smart truss structure using a self-organizing fuzzy controller

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