Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches

We address the effect of solvation on the lowest electronic excitation energy of camphor. The solvents considered represent a large variation in-solvent polarity. We consider three conceptually different ways of accounting for the solvent using either an implicit, a discrete or an explicit solvation model. The solvatochromic shifts in polar solvents are found to be in good agreement with the experimental data for all three solvent models. However, both the implicit and discrete solvation models are less successful in predicting solvatochromic shifts for solvents of low polarity. The results presented suggest the importance of using explicit solvent molecules in the case of nonpolar solvents. (C) 2009 Elsevier B.V. All rights reserved.

An inductor-free realization of the Chua`s circuit based on electronic analogy

Although literature presents several alternatives, an approach based on the electronic analogy was still not considered for the implementation of an inductor-free realization of the double scroll Chua`s circuit. This paper presents a new inductor-free configuration of the Chua`s circuit based on the electronic analogy. This proposal results in a versatile and functional inductorless implementation of the Chua`s circuit that offers new and interesting features for several applications. The analogous circuit is implemented and used to perform an experimental mapping of a large variety of attractors.

Performance Improvement of Tomographic Image Reconstruction Based on DSP Processors

This paper presents the use of a multiprocessor architecture for the performance improvement of tomographic image reconstruction. Image reconstruction in computed tomography (CT) is an intensive task for single-processor systems. We investigate the filtered image reconstruction suitability based on DSPs organized for parallel processing and its comparison with the Message Passing Interface (MPI) library. The experimental results show that the speedups observed for both platforms were increased in the same direction of the image resolution. In addition, the execution time to communication time ratios (Rt/Rc) as a function of the sample size have shown a narrow variation for the DSP platform in comparison with the MPI platform, which indicates its better performance for parallel image reconstruction.

WRITING ELECTRONIC FERROMAGNETIC STATES IN A HIGH-TEMPERATURE PARAMAGNETIC NUCLEAR SPIN SYSTEM

In this paper, we use Nuclear Magnetic Resonance (NMR) to write electronic states of a ferromagnetic system into high-temperature paramagnetic nuclear spins. Through the control of phase and duration of radio frequency pulses, we set the NMR density matrix populations, and apply the technique of quantum state tomography to experimentally obtain the matrix elements of the system, from which we calculate the temperature dependence of magnetization for different magnetic fields. The effects of the variation of temperature and magnetic field over the populations can be mapped in the angles of spin rotations, carried out by the RF pulses. The experimental results are compared to the Brillouin functions of ferromagnetic ordered systems in the mean field approximation for two cases: the mean field is given by (i) B = B(0) + lambda M and (ii) B = B(0) + lambda M + lambda`M(3), where B(0) is the external magnetic field, and lambda, lambda` are mean field parameters. The first case exhibits second order transition, whereas the second case has first order transition with temperature hysteresis. The NMR simulations are in good agreement with the magnetic predictions.

Axial ligand influence on geometries, charge distributions and electronic structures of iron tetraazamacrocycle [Fe((II))TIM(X)(Y)](2+) complexes assessed by Density Functional Theory

We employed the Density Functional Theory along with small basis sets, B3LYP/LANL2DZ, for the study of FeTIM complexes with different pairs of axial ligands (CO, H(2)O, NH(3), imidazole and CH(3)CN). These calculations did not result in relevant changes of molecular quantities as bond lengths, vibrational frequencies and electronic populations supporting any significant back-donation to the carbonyl or acetonitrile axial ligands. Moreover, a back-donation mechanism to the macrocycle cannot be used to explain the observed changes in molecular properties along these complexes with CO or CH(3)CN. This work also indicates that complexes with CO show smaller binding energies and are less stable than complexes with CH(3)CN. Further, the electronic band with the largest intensity in the visible region (or close to this region) is associated to the transition from an occupied 3d orbital on iron to an empty pi* orbital located at the macrocycle. The energy of this Metal-to-Ligand Charge Transfer (MLCT) transition shows a linear relation to the total charge of the macrocycle in these complexes as given by Mulliken or Natural Population Analysis (NPA) formalisms. Finally, the macrocycle total charge seems to be influenced by the field induced by the axial ligands. (C) 2011 Elsevier Ltd. All rights reserved.

Structural and Electronic Properties of Dipyridamole and Derivatives

Quantum mechanical calculations at the B3LYP theory level, together with the 6-31G* basis set, were employed to obtain the energy, ionization potential, and polarizabilites for dipyridamole and derivatives, which are compared with their biological activity. Density functional calculations of the spin densities were performed for radical formed by electron abstraction of dipyridamole and derivatives. The unpaired electron remains in dipyridamole is localized on the nitrogen atoms in the substituent positions 1, 3, 5, 7, 11, 12, 13, 14, with participation of the 9 and 10 carbons in the pyrimido-pyrimidine ring. The antioxidant activity is related with ionization potential, polarizability and Log P.

Pupils' interaction with a Science Centre: Communication perspective analysis

The purpose of this study was to investigate pupils’ knowledge about science and what role science center is playing as a medium of communication to increase knowledge among students. This study also tried to find out pupils’ interaction: how they use science center as a source of scientific information, what they learn from their visit to a science center, their pattern of communication with it. This project also measured attraction, holding and learning power of exhibits of the science center at Dalarna University in Borlänge and learning power of planetarium program and slide show of Stella Nova Planetarium at Dalarna University.The subjects of this study consisted of students of class seven and eight and teachers of an urban school in Borlänge, Sweden. To find out students’ learning in a science center a pre and post visit test were conducted through questionnaires. Interview method by questionnaires was also used to explore pupils’ interaction with science center.The results of this study show that students learn by their visit to a science center but learning was not statistically significant (0.05).Girls learnt better than boys. School classes that have better pre-knowledge about science before a visit to a science center learnt worse than other classes having less pre-knowledge. Girls and boys interact with a science center in different ways. Science center is playing important role as a science communicator.

Performance evaluation on electronic control systemsfor field sprayers using programmable logic controllers

The aim of this study was to develop a laboratory method for time response evaluation on electronically controlled spray equipment using Programmable Logic Controllers (PLCs). For that purpose, a PLC controlled digital drive inverter was set up to drive an asynchronous electric motor linked to a centrifugal pump on a experimental sprayer equipped with electronic flow control. The PLC was operated via RS232 serial communication from a PC computer. A user program was written to control de motor by adjusting the following system variables, all related to the motor speed: time stopped; ramp up and ramp down times, time running at a given constant speed and ramp down time to stop the motor. This set up was used in conjunction with a data acquisition system to perform laboratory tests with an electronically controlled sprayer. Time response for pressure stabilization was measured while changing the pump speed by +/-20%. The results showed that for a 0.2 s ramp time increasing the motor speed, as an example, an AgLogix Flow Control system (Midwest Technologies Inc.) took 22 s in average to readjust the pressure. When decreasing the motor speed, this time response was down to 8 s. General results also showed that this kind of methodology could make easier the definition of standards for tests on electronically controlled application equipment.

Nanostructured films employed as sensing units in an electronic tongue system

Nanostructured films of lignin (macromolecule extracted from sugar cane bagasse), polypyrrole (conducting polymer) and bis butylimido perylene (organic dye) were used in the detection of trace levels of fluorine (from H2SiF6), chlorine (from NaCIO), Pb+2, Cu+2, and Cd+2 in aqueous solutions. Langmuir monolayers on ultrapure water were characterised by surface pressure-mean molecular area (II-A) isotherms. Langmuir-Blodgett (LB) films were transferred onto gold interdigitated electrodes and used as individual sensing units of an electronic tongue system. Impedance spectroscopy measurements were taken with the sensor immersed into aqueous solutions containing the ions described above in different molar concentrations. Fourier transform infrared absorption (FTIR) was employed to identify possible interactions between the LB films and the analytes in solution, and no significant changes could be observed in the FTIR spectra of BuPTCD and Ppy. Therefore, the results for lignin point to an interaction involving the electronic cloud of the phenyl groups with the metallic ions.

Sistema de ensino à distância sobre toxinologia: implantando um novo paradigma

The author suggests a long-distance teaching on toxinology using the following media: conventional printed book, scientific electronic journal, video library and the Internet. These new media are discussed as new alternatives for long-distance learning without the teacher.

Electronic structure and magnetic properties of FeWO 4 nanocrystals synthesized by the microwave-hydrothermal method

This communication reports that FeWO 4 nanocrystals were successfully synthesized by the microwave-hydrothermal method at 443 K for 1 h. The structure and shape of these nanocrystals were characterized by X-ray diffraction, Rietveld refinement, and transmission electron microscopy. The experimental results and first principles calculations were combined to explain the electronic structure and magnetic properties. Experimental data were obtained by magnetization measurements for different applied magnetic fields. Theoretical calculations revealed that magnetic properties of FeWO 4 nanocrystals can be assigned to two magnetic orderings with parallel or antiparallel spins in adjacent chains. These factors are crucial to understanding of competition between ferro- and antiferromagnetic behavior. © 2012 Elsevier Inc.

Desenvolvimento de uma base de dados para fatores de transcrição de seres humanos e suas redes de interação: Human Transcriptional Regulation Interaction Database (HTRIDB 2.0)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

A digitalização da televisão pública: um estudo do caso da multiprogramação na TV Cultura

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

Pesquisa em educação ambiental: a atividade de campo em teses e dissertações

Pós-graduação em Educação - IBRC

Electronic commerce, international trade and employment: review of the issues

Includes bibliography