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 properties of a methane-water solution

Electronic properties of a methane-water solution were investigated by a sequential quantum mechanical/molecular dynamics approach. Upon hydration methane acquires an induced dipole moment of similar to 0.5 +/- 0.2 D. This is related to polarisation effects and to weak methane-water hydrogen bond interactions. From gas phase to solution, the first vertical excitation and ionisation energies of methane are red-shifted by 0.45 +/- 0.25 and 0.87 +/- 0.40 eV, respectively. We also report results for the dynamic polarisability of methane in water. In comparison with water, no difference was found for the average monomeric dipole moment of water molecules in close interaction with methane. (c) 2011 Elsevier B.V. All rights reserved.

Ac and dc magnetotransport properties of the phase-separated La(0.6)Y(0.1)Ca(0.3)MnO(3) manganite

The physical properties of the La(0.6)Y(0.1)Ca(0.3)MnO(3) compound have been investigated, focusing on the magnetoresistance phenomenon studied by both dc and ac electrical transport measurements. X-ray diffraction and scanning electron microscopy analysis of ceramic samples prepared by the sol-gel method revealed that specimens are single phase and have average grain size of similar to 0.5 mu m. Magnetization and 4-probe dc electrical resistivity rho(T,H) experiments showed that a ferromagnetic transition at T(C) similar to 170 K is closely related to a metal-insulator (MI) transition occurring at essentially the same temperature T(MI). The magnetoresistance effect was found to be more pronounced at low applied fields (H <= 2.5 T) and temperatures close to the MI transition. The ac electrical transport was investigated by impedance spectroscopy Z(f,T,H) under applied magnetic field H up to 1 T. The Z(f,T,H) data exhibited two well-defined relaxation processes that exhibit different behaviors depending on the temperature and applied magnetic field. Pronounced effects were observed close to T (C) and were associated with the coexistence of clusters with different electronic and magnetic properties. In addition, the appreciable decrease of the electrical permittivity epsilon`(T,H) is consistent with changes in the concentration of e(g) mobile holes, a feature much more pronounced close to T (C).

Low-lying singlet and triplet electronic states of RhB

The low-lying X-1 Sigma(+), a(3)Delta, A(1)Delta, b(3)Sigma(+), B-1 Pi, c(3)Pi, C-1 Phi, D-1 Sigma(+), E-1 Pi, d(1)Phi, and e(3)Pi electronic states of RhB have been investigated at the ab initio level, using the multistate multiconfigurational second-order perturbation (MS-CASPT2) theory, with extended atomic basis sets and inclusion of scalar relativistic effects. Among the eleven electronic states included in this work, only three (the X-1 Sigma(+), D-1 Sigma(+), and E-1 Pi states) have been investigated experimentally. Potential energy curves, spectroscopic constants, dipole moments, binding energies, and chemical bonding aspects are presented for all electronic states.

A CASSCF/MRCI Study of the Low-Lying Electronic States of the BeS Molecule

Accurate potential energy curves, dipole moment functions, dissociation energies, and molecular constants for several low-lying singlet and triplet electronic states of BeS were investigated using the CASSCF/MRCI methodology, and the cc-pV5Z basis set for beryllium, and the aug-cc-pV(5+d) Z set for sulfur. Besides presenting improved results for the three lowest lying states, this study presents the first theoretical characterization of another set of nine excited states so far unknown experimentally. Our results are sufficiently accurate to reliably guide the experimental search and characterization of these states, and also to confirm the experimental assignment of the B(1)Sigma(+) excited state. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 1694-1700, 2011

Comparison of three protocols for superovulation of brown brocket deer (Mazama gouazoubira)

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Structural and Electronic Effects of Incorporating Mn in TiO2 Films Grown by Sputtering: Anatase versus Rutile

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

Periodic study on the structural and electronic properties of bulk, oxidized and reduced SnO2(110) surfaces and the interaction with O-2

The structural and electronic properties of bulk and both oxidized and reduced SnO2(110) surfaces as well as the adsorption process of O-2 on the reduced surface have been investigated by periodic DFT calculations at B3LYP level. The lattice parameters, charge distribution, density of states and band structure are reported for the bulk and surfaces. Surface relaxation effects have been explicitly taken into account by optimizing slab models of nine and seven atomic layers representing the oxidized and reduced surfaces, respectively. The conductivity behavior of the reduced SnO2(110) surface is explained by a distribution of the electrons in the electronic states in the band gap induced by oxygen vacancies. Three types of adsorption approaches of O-2 on the four-fold tin at the reduced SuO(2)(110) surface have been considered. The most exothermic channel corresponds to the adsorption of O-2 parallel to the surface and to the four-fold tin row, and it is believed to be associated with the formation of a peroxo O-2(2-) species. The chemisorption of O-2 on reduced SnO2(110) surface causes a significant depopulation of states along the band gap and it is shown to trap the electrons in the chemisorbed complex producing an electron-depleted space-charge layer in the inner surface region of the material in agreement with some experimental evidences. (C) 2002 Elsevier B.V. B.V. All rights reserved.

Neural network based estimation of torque in induction motors for real-time applications

Induction motors are largely used in several industry sectors. The selection of an induction motor has still been inaccurate because in most of the cases the load behavior in its shaft is completely unknown. The proposal of this article is to use artificial neural networks for torque estimation with the purpose of best selecting the induction motors rather than conventional methods, which use classical identification techniques and mechanical load modeling. Since proposed approach estimates the torque behavior from the transient to the steady state, one of its main contributions is the potential to also be implemented in control schemes for real-time applications. Simulation results are also presented to validate the proposed approach.

Modal transformation applied to double three-phase transmission lines

Double three-phase transmission lines are analyzed in this paper using a modal transformation model. The main attribute of this model is the use of a single real transformation matrix based on line geometrical characteristics and the Clarke matrix. Because of this, for any line point, the electrical values can be accessed for phase domain or mode domain using the considered transformation matrix and without convolution methods. For non-transposed symmetrical lines the errors between the model results and the exact modes are insignificant values. The eigenvector and eigenvalue analyses for transposed lines search the similarities among the three analyzed transposition types and the possible simplifications for a non-transposed case.

Modal transformation analyses for double three-phase transmission lines

Eigenvector and eigenvalue analyses are carried out for double three-phase transmission lines, studying the application of a constant and real phase-mode transformation matrix and the errors of this application to mode line models. Employing some line transposition types, exact results are obtained with a single real transformation matrix based on Clarke's matrix and line geometrical characteristics. It is shown that the proposed technique leads to insignificant errors when a nontransposed case is considered. For both cases, transposed and nontransposed, the access to the electrical values (voltage and current, for example) is provided through a simple matrix multiplication without convolution methods. Using this facility, an interesting model for transmission line analysis is obtained even though the nontransposed case errors are not eliminated. The main advantages of the model are related to the transformation matrix: single, real, frequency independent, and identical for voltage and current.

Efficient procedure to evaluate electromagnetic transients on three-phase transmission lines

This paper presents a hybrid way mixing time and frequency domain for transmission lines modelling. The proposed methodology handles steady fundamental signal mixed with fast and slow transients, including impulsive and oscillatory behaviour. A transmission line model is developed based on lumped elements representation and state-space techniques. The proposed methodology represents an easy and practical procedure to model a three-phase transmission line directly in time domain, without the explicit use of inverse transforms. The proposed methodology takes into account the frequency-dependent parameters of the line, considering the soil and skin effects. In order to include this effect in the state matrices, a fitting method is applied. Furthermore the accuracy of proposed the developed model is verified, in frequency domain, by a simple methodology based on line distributed parameters and transfer function related to the input/output signals of the lumped parameters representation. In addition, this article proposes the use of a fast and robust analytic integration procedure to solve the state equations, enabling transient and steady-state simulations. The results are compared with those obtained by the commercial software Microtran (EMTP), taking into account a three-phase transmission line, typical in the Brazilian transmission system.

Single real transformation matrices applied to double three-phase transmission lines

Single real transformation matrices are tested as phase-mode transformation matrices of typical symmetrical systems with double three-phase and two parallel double three-phase transmission lines. These single real transformation matrices are achieved from eigenvector matrices of the mentioned systems and they are based on Clarke's matrix. Using linear combinations of the Clarke's matrix elements, the techniques applied to the single three-phase lines are extended to systems with 6 or 12 phase conductors. For transposed double three-phase lines, phase Z and Y matrices are changed into diagonal matrices in mode domain. Considering non-transposed cases of double three-phase lines, the results are not exact and the error analyses are performed using the exact eigenvalues. In case of two parallel double three-phase lines, the exact single real transformation matrix has not been obtained yet. Searching for this exact matrix, the analyses are based on a single homopolar reference. For all analyses in this paper, the homopolar mode is used as the only homopolar reference for all phase conductors of the studied system. (C) 2008 Elsevier B.V. All rights reserved.

Structural and biological characterization of three novel mastoparan peptides from the venom of the neotropical social wasp Protopolybia exigua (Saussure)

The venom of the Neotropical social wasp Protopolybia exigua(Saussure) was fractionated by RP-HPLC resulting in the elution of 20 fractions. The homogeneity of the preparations were checked out by using ESI-MS analysis and the fractions 15, 17 and 19 (eluted at the most hydrophobic conditions) were enough pure to be sequenced by Edman degradation chemistry, resulting in the following sequences:Protopolybia MPI I-N-W-L-K-L-G-K-K-V-S-A-I-L-NH2 Protopolybia-MP II I-N-W-K-A-I-I-E-A-A-K-Q-A-L-NH2 Protopolybia-MP III I-N-W-L-K-L-G-K-A-V-I-D-A-L-NH2All the peptides were manually synthesized on-solid phase and functionally characterized. Protopolybia-MP I is a hemolytic mastoparan, probably acting on mast cells by assembling in plasma membrane, resulting in pore formation; meanwhile, the peptides Protopolybia-MP II and -MP III were characterized as a non-hemolytic mast cell degranulator toxins, which apparently act by virtue of their binding to G-protein receptor, activating the mast cell degranulation. (C) 2004 Elsevier Ltd. All rights reserved.

Biological cycle of Tenuipalpus heveae Baker (Acari, Tenuipalpidae) on leaflets of three rubber tree clones

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)