Adsorption of the diazo dye Direct Red 23 onto a zinc oxide surface: A spectroscopic study

The adsorption of the diazo dye Direct Red 23 onto a zinc oxide surface at 30 degrees C in the dark was investigated. The color reduction was monitored by spectrophotometry at 503 run. The FTIR and Raman spectra of the Direct Red 23 adsorption as a function of ZnO concentration were registered. From the PM3 semi-empirical calculations of the atomic charge density and dipole moment of the Direct Red 23 molecule, it was demonstrated that the azo, dye molecule may be adsorbed onto the ZnO Surface through molecule geometry modifications, enhancing the interfacial area causing a variation in the bonding frequencies. (C) 2009 Elsevier B.V. All rights reserved.

Stereochemical and electronic interaction studies of some N-methoxy-N-methyl-2-[(4 `-substituted)phenylsulfinyl]propanamides

The (1)H NMR spectra of N-methoxy-N-methyl-2-[(4`-substituted)phenylsulfinyl]-propanamides [Y-Ph-S(O)CH(Me)C(O)N(OMe)Me; Y = OMe 1, Me 2, H 3. Cl 4, NO(2) 5] along with the X-ray diffraction analysis of the nitro-derivative (5). have shown the existence of two pairs of diastereomers (racemic mixture) [C(R)S(S)/C(S)S(R) (diast(1)) and C(R)S(R)/C(S)S(S) (diast(2))] in the ratio of ca. 7:3. respectively. The v(CO) IR analysis of the title compounds supported by HF and B3LYP/6-31G** calculations of 3 and of the parent N-methoxy-N-methyl-propanamide (6) by HF, have shown that diast(1) exists in an equilibrium between the two more polar and more stable quasi-cis (q-c(1) and q-c(2)) conformers and the gauche(g) conformer. The population of the g conformer in the equilibrium increases with the increase in the solvent polarity, which is attributed to a larger solvation effect on the carbonyl and sulfinyl groups. Diast(2) of compound 3 occurs in the gas phase as an equilibrium between the most stable quasi-gauche (q-g) conformer and the quasi-cis (q-c) conformer, both presenting very similar dipole moments. The former is stabilized by electrostatic and charge transfer interactions, which results in a less solvated spatial arrangement. Moreover, all conformers of both diastereomers are stabilized by several intramolecular hydrogen bonds. X-ray single crystal analysis performed for diast(1) and for diast(2) of 5 indicates that both stereoisomers assume, in the solid state, the anti-clinal (gauche) conformation. For the crystal packing, diast(1) of 5 is made up of three molecules joined through two centro-symmetric H center dot center dot center dot O hydrogen bonds. (C) 2008 Elsevier B.V. All rights reserved.

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

Modelling water adsorption on Au(210) surfaces: II. Monte Carlo simulations

Canonical Monte Carlo simulations for the Au(210)/H(2)O interface, using a force field recently proposed by us, are reported. The results exhibit the main features normally observed in simulations of water molecules in contact with different noble metal surfaces. The calculations also assess the influence of the surface topography on the structural aspects of the adsorbed water and on the distribution of the water molecules in the direction normal to the metal surface plane. The adsorption process is preferential at sites in the first layer of the metal. The analysis of the density profiles and dipole moment distributions points to two predominant orientations. Most of the molecules are adsorbed with the molecular plane parallel to surface, while others adsorb with one of the O-H bonds parallel to the surface and the other bond pointing towards the bulk liquid phase. There is also evidence of hydrogen bond formation between the first and second solvent layers at the interface. (c) 2007 Elsevier B.V. All rights reserved.

A theoretical study on the XeF(2) molecule

A relativistic four-component study was performed for the XeF(2) molecule by using the Dirac-Coulomb (DC) Hamiltonian and the relativistic adapted Gaussian basis sets (RAGBSs). The comparison of bond lengths obtained showed that relativistic effects on this property are small (increase of only 0.01 angstrom) while the contribution of electron correlation, obtained at CCSD(T) or CCSD-T levels, is more important (increase of 0.05 angstrom). Electron correlation is also dominant over relativistic effects for dissociation energies. Moreover, the correlation-relativity interaction is shown to be negligible for these properties. The electron affinity, the first ionization potential and the double ionization potential are obtained by means of the Fock-space coupled cluster (FSCC) method, resulting in DC-CCSD-T values of 0.3 eV, 12.5 eV and 32.3 eV, respectively. Vibrational frequencies and some anharmonicity constants were also calculated under the four-component formalism by means of standard perturbation equations. All these molecular properties are, in general, ill satisfactory agreement with available experimental results. Finally, a partition in terms of charge-charge flux-dipole flux (CCFDF) contributions derived by means of the quantum theory of atoms in molecules (QTAIM) in non-relativistic QCISD(FC)/3-21G* calculations was carried out for XeF(2) and KrF(2). This analysis showed that the most remarkable difference between both molecules lies on the charge flux contribution to the asymmetric stretching mode, which is negligible in KrF(2) but important in XeF(2). (c) 2008 Elsevier B.V. All rights reserved.

Thomas-Fermi ground state of dipolar fermions in a circular storage ring

Recent developments in the field of ultracold gases has led to the production of degenerate samples of polar molecules. These have large static electric-dipole moments, which in turn causes the molecules to interact strongly. We investigate the interaction of polar particles in waveguide geometries subject to an applied polarizing field. For circular waveguides, tilting the direction of the polarizing field creates a periodic inhomogeneity of the interparticle interaction. We explore the consequences of geometry and interaction for stability of the ground state within the Thomas-Fermi model. Certain combinations of tilt angles and interaction strengths are found to preclude the existence of a stable Thomas-Fermi ground state. The system is shown to exhibit different behavior for quasi-one-dimensional and three-dimensional trapping geometries.

An Injection-locked Diode Laser for Cold Rydberg Atom Experiments

A free-running, temperature stabilized diode laser has been injection-locked to an external cavity diode laser for use in cold Rydberg atom experiments. Cold rubidium atoms in a magneto-optical trap (MOT) are excited to Rydberg states using a 10 ns laser pulse. The Rydberg atoms spontaneously ionize due to dipole forces, and the collisional ionization dynamics are observed as a function of atom density and principal quantum number of the Rydberg state, n. The injection-locked diode laser will be used as a repumper in conjunction with a dark spontaneous-force optical trap (SPOT) to increase the Rydberg state density. We report on the design of the injection-locked laser system.

Um modelo matemático baseado em wavelets para análise do método térmico de recuperação de óleo pesado aplicando irradiação eletromagnética

This work proposes a model to investigate the use of a cylindrical antenna used in the thermal method of recovering through electromagnetic radiation of high-viscosity oil. The antenna has a simple geometry, adapted dipole type, and it can be modelled by using Maxwell s equation. The wavelet transforms are used as basis functions and applied in conjunction with the method of moments to obtain the current distribution in the antenna. The electric field, power and temperature distribution are carefully calculated for the analysis of the antenna as electromagnetic heating. The energy performance is analyzed based on thermo-fluid dynamic simulations at field scale, and through the adaptation in the Steam Thermal and Advanced Processes Reservoir Simulator (STARS) by Computer Modelling Group (CMG). The model proposed and the numerical results obtained are stable and presented good agreement with the results reported in the specialized literature

Estudo do acoplamento entre superfícies seletivas de frequência assimétricas em estruturas de multicamadas

This work presents the development of new microwaves structures, filters and high gain antenna, through the cascading of frequency selective surfaces, which uses fractals Dürer and Minkowski patches as elements, addition of an element obtained from the combination of the other two simple the cross dipole and the square spiral. Frequency selective surfaces (FSS) includes a large area of Telecommunications and have been widely used due to its low cost, low weight and ability to integrate with others microwaves circuits. They re especially important in several applications, such as airplane, antennas systems, radomes, rockets, missiles, etc. FSS applications in high frequency ranges have been investigated, as well as applications of cascading structures or multi-layer, and active FSS. In this work, we present results for simulated and measured transmission characteristics of cascaded structures (multilayer), aiming to investigate the behavior of the operation in terms of bandwidth, one of the major problems presented by frequency selective surfaces. Comparisons are made with simulated results, obtained using commercial software such as Ansoft DesignerTM v3 and measured results in the laboratory. Finally, some suggestions are presented for future works on this subject

Análise e síntese de antenas e superfícies seletivas de frequência utilizando computação evolucionária e inteligência de enxames

The frequency selective surfaces, or FSS (Frequency Selective Surfaces), are structures consisting of periodic arrays of conductive elements, called patches, which are usually very thin and they are printed on dielectric layers, or by openings perforated on very thin metallic surfaces, for applications in bands of microwave and millimeter waves. These structures are often used in aircraft, missiles, satellites, radomes, antennae reflector, high gain antennas and microwave ovens, for example. The use of these structures has as main objective filter frequency bands that can be broadcast or rejection, depending on the specificity of the required application. In turn, the modern communication systems such as GSM (Global System for Mobile Communications), RFID (Radio Frequency Identification), Bluetooth, Wi-Fi and WiMAX, whose services are highly demanded by society, have required the development of antennas having, as its main features, and low cost profile, and reduced dimensions and weight. In this context, the microstrip antenna is presented as an excellent choice for communications systems today, because (in addition to meeting the requirements mentioned intrinsically) planar structures are easy to manufacture and integration with other components in microwave circuits. Consequently, the analysis and synthesis of these devices mainly, due to the high possibility of shapes, size and frequency of its elements has been carried out by full-wave models, such as the finite element method, the method of moments and finite difference time domain. However, these methods require an accurate despite great computational effort. In this context, computational intelligence (CI) has been used successfully in the design and optimization of microwave planar structures, as an auxiliary tool and very appropriate, given the complexity of the geometry of the antennas and the FSS considered. The computational intelligence is inspired by natural phenomena such as learning, perception and decision, using techniques such as artificial neural networks, fuzzy logic, fractal geometry and evolutionary computation. This work makes a study of application of computational intelligence using meta-heuristics such as genetic algorithms and swarm intelligence optimization of antennas and frequency selective surfaces. Genetic algorithms are computational search methods based on the theory of natural selection proposed by Darwin and genetics used to solve complex problems, eg, problems where the search space grows with the size of the problem. The particle swarm optimization characteristics including the use of intelligence collectively being applied to optimization problems in many areas of research. The main objective of this work is the use of computational intelligence, the analysis and synthesis of antennas and FSS. We considered the structures of a microstrip planar monopole, ring type, and a cross-dipole FSS. We developed algorithms and optimization results obtained for optimized geometries of antennas and FSS considered. To validate results were designed, constructed and measured several prototypes. The measured results showed excellent agreement with the simulated. Moreover, the results obtained in this study were compared to those simulated using a commercial software has been also observed an excellent agreement. Specifically, the efficiency of techniques used were CI evidenced by simulated and measured, aiming at optimizing the bandwidth of an antenna for wideband operation or UWB (Ultra Wideband), using a genetic algorithm and optimizing the bandwidth, by specifying the length of the air gap between two frequency selective surfaces, using an optimization algorithm particle swarm

Análise de superfícies seletivas de freqüência através do método dos potenciais vetorias de Hertz

This work presents a theoretical and numerical analysis of Frequency Selective Surfaces (FSS) with elements as rectangular patch, thin dipole and crossed dipole mounted on uniaxial anisotropic dielectric substrate layers for orientations of the optical axis along x, y and z directions. The analysis of these structures is accomplished by combination of the Hertz vector potentials method and the Galerkin's technique, in the Fourier transform-domain, using entire¬domain basis functions. This study consists in the use of one more technique for analysis of FSS on anisotropic dielectric substrate. And presents as the main contribution the introduction of one more project parameter to determinate the transmission and reflection characteristics of periodic structures, from the use of anisotropic dielectric with orientations of the crystal optical axis along x, y and z directions. To validate this analysis, the numerical results of this work are compared to those obtained by other authors, for FSS structures on anisotropic and isotropic dielectric substrates. Also are compared experimental results and the numerical correspondent ones for the FSS isotropic case. The technique proposed in this work is accurate and efficient. ln a second moment, curves are presented for the transmission and reflection characteristics of the FSS structures using conducting patch elements mounted on uniaxial anisotropic dielectric substrate layers with optical axis oriented along x, y and z directions. From analysis of these curves, the performance of the considered FSS structures as function of the optical axis orientation is described

Antenas e superfícies seletivas de freqüência reconfiguráveis para sistemas de comunicação sem fio

This work aims to present how the reconfigurable microstrip antennas and frequency selective surfaces can be used to operate at communication systems that require changing their operation frequency according to system requirements or environmental conditions. The main purpose is to present a reconfigurable circular microstrip antenna using a parasitic ring and a reconfigurable dipole frequency selective surface. Thereupon there are shown fundamental topics like microstrip antennas, PIN diodes and the fundamental theory of reconfigurable antennas and frequency selective surfaces. There are shown the simulations and measurements of the fabricated prototypes and it is done an analysis of some parameters like the bandwidth and radiation pattern, for the antennas, and the transmission characteristics, for the frequency selective surface. Copper strips were used in place of the diodes for proof of the reconfigurability concept

Estudo do efeito de dipolos em arranjos de antenas adaptativas de sistemas de comunicação DS-CDMA

This master dissertation introduces a study about some aspects that determine the aplication of adaptative arrays in DS-CDMA cellular systems. Some basics concepts and your evolution in the time about celular systems was detailed here, meanly the CDMA tecnique, specialy about spread-codes and funtionaly principies. Since this, the mobile radio enviroment, with your own caracteristcs, and the basics concepts about adaptive arrays, as powerfull spacial filter was aborded. Some adaptative algorithms was introduced too, these are integrants of the signals processing, and are answerable for weights update that influency directly in the radiation pattern of array. This study is based in a numerical analysis of adaptative array system behaviors related to the used antenna and array geometry types. All the simulations was done by Mathematica 4.0 software. The results for weights convergency, square mean error, gain, array pattern and supression capacity based the analisis made here, using RLS (supervisioned) and LSDRMTA (blind) algorithms.

Estudo de Superfícies Seletivas de Frequência com o Uso de Inteligência Computacional

The main objective of this work is to optimize the performance of frequency selective surfaces (FSS) composed of crossed dipole conducting patches. The optimization process is performed by determining proper values for the width of the crossed dipoles and for the FSS array periodicity, while the length of the crossed dipoles is kept constant. Particularly, the objective is to determine values that provide wide bandwidth using a search algorithm with representation in bioinspired real numbers. Typically FSS structures composed of patch elements are used for band rejection filtering applications. The FSS structures primarily act like filters depending on the type of element chosen. The region of the electromagnetic spectrum chosen for this study is the one that goes from 7 GHz to 12 GHz, which includes mostly the X-band. This frequency band was chosen to allow the use of two X-band horn antennas, in the FSS measurement setup. The design of the FSS using the developed genetic algorithm allowed increasing the structure bandwidth

Film based on Y2O3: Eu3+ (5 mol% of Eu3+) for flat panel display

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