Synthesis, characterization, thermal studies, and DFT calculations on Pd(II) complexes containing N-methylbenzylamine

This work describes the synthesis, characterization, and the thermal behavior investigation of four palladium(II) complexes with general formulae [PdX(2)(mba)(2)], in which mba = N-methylbenzylamine and X = OAc(-) (1), Cl(-) (2), Br(-) (3) or I(-) (4). The complexes were characterized by elemental analysis, infrared vibrational spectroscopy, and (1)H nuclear magnetic resonance. The stoichiometry of the complexes was established by means of elemental analysis and thermogravimetry (TG). TG/DTA curves showed that the thermodecomposition of the four complexes occurred in 3-4 steps, leading to metallic palladium as final residue. The palladium content found in all curves was in agreement with the mass percentages calculated for the complexes. The following thermal stability sequence was found: 3 > 2 > 4 > 1. The geometry optimization of 1, 2, 3, and 4, calculated using the DFT/B3LYP method, yielded a slightly distorted square planar environment around the Pd(II) ion made by two anionic groups and two nitrogen atoms from the mba ligand (N1 and N2), in a trans-relationship.

High precision calculation of multipolar dynamic polarizabilities and two- and three-body dispersion coefficients of atomic hydrogen

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Parasitismo natural de ovos de Alabama argillacea Hüb. e Heliothis virescens Fab. (Lep.: Noctuidae) por Trichogramma pretiosum Riley (Hym.: Trichogrammatidae) em algodoeiros no Mato Grosso do Sul

Os experimentos foram conduzidos em culturas comerciais de algodoeiros na região de Dourados no Estado de Mato Grosso do Sul, durante a safra 1996/97. Observaram-se os seguintes aspectos do parasitismo natural em ovos de Alabama argillacea Hübner e Heliothis virescens Fabricius por Trichogramma pretiosum Riley: índice de parasitismo, razão sexual e número de adultos emergidos por ovo. Realizou-se coleta semanal de ovos dos lepidópteros e sua incubação em laboratório. Aos 31 dias após a emergência das plantas (DAE), não se observou parasitismo nos ovos de A. argillacea. Porém, a partir de 58 dias (DAE), acima de 60% dos ovos estavam parasitados por T. pretiosum, atingindo em algumas avaliações quase 100%. Apesar da baixa ocorrência de ovos de H. virescens, esses também apresentaram elevado índice de parasitismo por T. pretiosum. O número de fêmeas emergidas dos ovos parasitados geralmente foi maior do que o de machos. Fêmeas representaram em torno de 60% do total de adultos emergidos na maioria das coletas efetuadas. O número de adultos emergidos por ovo de A. argillacea e H. virescens foi ao redor de dois. Na região de Dourados, portanto, o parasitismo natural em ovos de A. argillacea e H. virescens por T. pretiosum é elevado, mesmo com as freqüentes aplicações de inseticidas.

Charge-orbital ordering and phase separation in the two-orbital model for manganites: Roles of Jahn-Teller phononic and Coulombic interactions

The main properties of realistic models for manganites are studied using analytic mean-field approximations and computational numerical methods, focusing on the two-orbital model with electrons interacting through Jahn-Teller (JT) phonons and/or Coulombic repulsions. Analyzing the model including both interactions by the combination of the mean-field approximation and the exact diagonalization method, it is argued that the spin-charge-orbital structure in the insulating phase of the purely JT-phononic model with a large Hund couphng J(H) is not qualitatively changed by the inclusion of the Coulomb interactions. As an important application of the present mean-held approximation, the CE-type antiferromagnetic state, the charge-stacked structure along the z axis, and (3x(2) - r(2))/(3y(2) - r(2))-type orbital ordering are successfully reproduced based on the JT-phononic model with large JH for the half-doped manganite, in agreement with recent Monte Carlo simulation results. Topological arguments and the relevance of the Heisenberg exchange among localized t(2g) spins explains why the inclusion of the nearest-neighbor Coulomb interaction does not destroy the charge stacking structure. It is also verified that the phase-separation tendency is observed both in purely JT-phononic (large JH) and purely Coulombic models in the vicinity of the hole undoped region, as long as realistic hopping matrices are used. This highlights the qualitative similarities of both approaches and the relevance of mixed-phase tendencies in the context of manganites. In addition, the rich and complex phase diagram of the two-orbital Coulombic model in one dimension is presented. Our results provide robust evidence that Coulombic and JT-phononic approaches to manganites are not qualitatively different ways to carry out theoretical calculations, but they share a variety of common features.

The non-adiabatic hyperspherical approach to the two-dimensional D- ion in the presence of a magnetic field

We have used the adiabatic hyperspherical approach to determine the energies and wave functions of the ground state and first excited states of a two-dimensional D- ion in the presence of a magnetic field. Using a modified hyperspherical angular variable, potential energy curves are analytically obtained, allowing an accurate determination of the energy levels of this system. Upper and lower bounds for the ground-state energy have been determined by a non-adiabatic procedure, as the purpose is to improve the accuracy of method. The results are shown to be comparable to the best variational calculations reported in the literature.

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

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Functional and structural analysis of two fibrinogen-activating enzymes isolated from the venoms of Crotalus durissus terrificus and Crotalus durissus collilineatus

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

First principles calculations on the origin of violet-blue and green light photoluminescence emission in SrZrO3 and SrTiO3 perovskites

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

Field-theory Two-point Functions via Negative Dimension Integration

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Two-body Dirac equation approach to the deuteron

The two-body Dirac(Breit) equation with potentials associated to one-boson-exchanges with cutoff masses is solved for the deuteron and its observables calculated. The 16-component wave-function for the Jπ = 1+ state contains four independent radial functions which satisfy a system of four coupled differential equations of first order. This system is numerically integrated, from infinity towards the origin, by fixing the value of the deuteron binding energy and imposing appropriate boundary conditions at infinity. For the exchange potential of the pion, a mixture of direct plus derivative couplings to the nucleon is considered. We varied the pion-nucleon coupling constant, and the best results of our calculations agree with the lower values recently determined for this constant.

Feynman integrals with tensorial structure in the negative dimensional integration scheme

The negative-dimensional integration method (NDIM) is revealing itself as a very useful technique for computing massless and/or massive Feynman integrals, covariant and noncovanant alike. Up until now however, the illustrative calculations done using such method have been mostly covariant scalar integrals/without numerator factors. We show here how those integrals with tensorial structures also can be handled straightforwardly and easily. However, contrary to the absence of significant features in the usual approach, here the NDIM also allows us to come across surprising unsuspected bonuses. Toward this end, we present two alternative ways of working out the integrals and illustrate them by taking the easiest Feynman integrals in this category that emerge in the computation of a standard one-loop self-energy diagram. One of the novel and heretofore unsuspected bonuses is that there are degeneracies in the way one can express the final result for the referred Feynman integral.

A comparative evaluation of open loop and closed loop drug administration strategies in the treatment of AIDS.

In recent years, many researchers in the field of biomedical sciences have made successful use of mathematical models to study, in a quantitative way, a multitude of phenomena such as those found in disease dynamics, control of physiological systems, optimization of drug therapy, economics of the preventive medicine and many other applications. The availability of good dynamic models have been providing means for simulation and design of novel control strategies in the context of biological events. This work concerns a particular model related to HIV infection dynamics which is used to allow a comparative evaluation of schemes for treatment of AIDS patients. The mathematical model adopted in this work was proposed by Nowak & Bangham, 1996 and describes the dynamics of viral concentration in terms of interaction with CD4 cells and the cytotoxic T lymphocytes, which are responsible for the defense of the organism. Two conceptually distinct techniques for drug therapy are analyzed: Open Loop Treatment, where a priori fixed dosage is prescribed and Closed Loop Treatment, where the doses are adjusted according to results obtained by laboratory analysis. Simulation results show that the Closed Loop Scheme can achieve improved quality of the treatment in terms of reduction in the viral load and quantity of administered drugs, but with the inconvenience related to the necessity of frequent and periodic laboratory analysis.

Autosolitons in trapped Bose-Einstein condensates with two- and three-body inelastic processes

The conditions for the existence of autosolitons were considered in trapped Bose-Einstein condensates with attractive atomic interactions. The expression for the parameters of the autosoliton was derived using the time-dependent variational approach for the nonconservative 3-dimensional Gross-pitaevskii equation and their stability was checked. The results were in agreement with the exact numerical calculations. It was shown that the transition from unstable to stable point solely depends on the magnitude of the parameters.

Two dimensional computer simulation of plasma immersion ion implantation

The biggest advantage of plasma immersion ion implantation (PIII) is the capability of treating objects with irregular geometry without complex manipulation of the target holder. The effectiveness of this approach relies on the uniformity of the incident ion dose. Unfortunately, perfect dose uniformity is usually difficult to achieve when treating samples of complex shape. The problems arise from the non-uniform plasma density and expansion of plasma sheath. A particle-in-cell computer simulation is used to study the time-dependent evolution of the plasma sheath surrounding two-dimensional objects during process of plasma immersion ion implantation. Before starting the implantation phase, steady-state nitrogen plasma is established inside the simulation volume by using ionization of gas precursor with primary electrons. The plasma self-consistently evolves to a non-uniform density distribution, which is used as initial density distribution for the implantation phase. As a result, we can obtain a more realistic description of the plasma sheath expansion and dynamics. Ion current density on the target, average impact energy, and trajectories of the implanted ions were calculated for three geometrical shapes. Large deviations from the uniform dose distribution have been observed for targets with irregular shapes. In addition, effect of secondary electron emission has been included in our simulation and no qualitative modifications to the sheath dynamics have been noticed. However, the energetic secondary electrons change drastically the plasma net balance and also pose significant X-ray hazard. Finally, an axial magnetic field has been added to the calculations and the possibility for magnetic insulation of secondary electrons has been proven.

Distributed generation modelling for unbalanced three-phase power flow calculations in smart grids

Distributed Generators (DG) are generally modeled as PQ or PV buses in power flow studies. But in order to integrate DG units into the distribution systems and control the reactive power injection it is necessary to know the operation mode and the type of connection to the system. This paper presents a single-phase and a three-phase mathematical model to integrate DG in power flow calculations in distribution systems, especially suited for Smart Grid calculations. If the DG is in PV mode, each step of the power flow algorithm calculates the reactive power injection from the DG to the system to keep the voltage in the bus in a predefined level, if the DG is in PQ mode, the power injection is considered as a negative load. The method is tested on two well known test system, presenting single-phase results on 85 bus system, and three-phase results in the IEEE 34 bus test system. © 2011 IEEE.