Avaliação do nível de multicaminho no posicionamento relativo GPS e sua atenuação através da análise de multiresolução

The multipath effect affects the differential and relative positioning, even that one involving short baselines. So it is necessary to detect this effect, check the caused error level, and mainly, its removal. This paper aims at analysing and comparing some useful components in the detection of this effect. These components are the Signal to Noise Ratio (SNR), the values of MP1 and MP2 obtained from the TEQC software that indicates the multipath level in the carriers L1 and L2, the multipath repeatability in consecutive days and the elevation angle and the azimuth of the satellites. For this purpose, an experiment is carried out, comparing such components in the presence and the absence of reflector objects that cause the multipath. Not only there is clear multipath repeatability in the residuals, but it also appears in the measures SNR, MP1 and MP2, reaching up 99% of correlation. For reduction, at least, of the high frequency multipath effect, the Multi-Resolution Analysis using wavelets is applied in the double differences (DD) measures. Some statistical tests were accomplished, which indicate results improvement, and mainly, larger reliability in the solution of the ambiguities, reaching up 49% of improvement concerning the Ratio test without applying the proposed method.

Batalin-Fradkin-Vilkovisky quantization of the generalized scalar electrodynamics

This work comprises a study upon the quantization and the renormalizability of the generalized electrodynamics of spinless charged particles (mesons), namely, the generalized scalar electrodynamics (GSQED4). The theory is quantized in the covariant framework of the Batalin-Fradkin-Vilkovisky method. Thereafter, the complete Green's functions are obtained through functional methods and a proper discussion on the theory's renormalizability is also given. Next, we present the computation and further discussion on the radiative correction at α order; and, as it turns out, an unexpected mP-dependent divergence on the mesonic sector of the theory is found. Furthermore, in order to show the effectiveness of the renormalization procedure on the present theory, we also give a diagrammatic discussion on the photon self-energy at α2 order, where we observe contributions from the meson self-energy function. Afterwards, we present the expressions of the counterterms and effective coupling of the theory, obtaining from the latter an energy range where the theory is defined by m2≤k2<mP2. We also shown in our final discussion that the new divergence is absorbed suitably by the mass counterterm δZ0, showing therefore that the gauge Ward-Fradkin-Takahashi identities are satisfied still. © 2013 American Physical Society.

Investigação da dinâmica sequêncial Monte Carlo/Mecânica Quântica para sitemas moleculares orgânicos

O principal objetivo deste trabalho é investigar teóricamente as propriedades eletrônicas e óticas de compostos orgânicos em ambiente líquido. A compreensão das interações em sistemas líquidos é muito importante para a descrição de fenômenos em muitas partes da ciência, como Física, Química, Biologia e Materiais, bem como no desenvolvimento de materiais óticos. As flutuações térmicas fazem que inumaram das configurações para os líquidos possam ser gerados. Esta é a razão do comportamento estatístico observado em sistemas líquidos. Considerando estas dificuldades, o tratamento sequencial Monte Carlo / Mecânica Quântica (SMC/QM) é usado neste trabalho. Neste procedimento, a estrutura líquida é gerada primeiramente por simulações clássicas de MC e mais tarde, somente a parte mais importante do sistema é tratada com mecânica quântica. Usando o procedimento acima, os propriedades do quantum o pirazine dimethyl do thiene Methyl da laranja (MO) e do O 2,3-dimetil tieno[3,4-b] pirazina (DTP) foram investigados. O MO é um conhecido indicador de pH e pode ser encontrado sob circunstâncias básicas e acidas. Suas geometrias de mínima energia foram obtidas mediante a Teoria do Funcional da Densidade pelo funcional B3LYP, sendo o sistema descrito pelas bases de Pople com uma função de polarização (6-31G*). Para obter as propriedades médias dos observaveis, cálculos de química quântica foram executados dentro da aproximação semi-empírica de INDO/S-CI. Com respeito ao espectro de absorção, os dados experimentais existentes na literatura científica reportam a existência de uma larga banda localizada na região de baixas energias, mais precisamente entre 400 e 600 nm. Nossos resultados teóricos para a forma alcalina mostram uma transição intensa transição π → π* aproximadamente à 432.4 ± 0.03 nm e, sob condições ácidas, esta transição aparece aproximadamente à 507.4 ± 0.12, 496.4 ± 0.28 ou 545.3 ± 0.10 nm, dependendo da estrutura, mostrando bom acordo com resultados experimentais. O DTP é um sistema particular usado na produção de polímeros de baixo gap. Suas propriedades elétricas e óticas foram obtidas através de um novo procedimento conhecido por Configuração Eletrostática Média do Solvent (ASEC). O procedimento ASEC inclui moléculas do solvente como cargas pontuais e permite o obtenção das quantidades quânticas executando somente poucos cálculos de mecânica quântica. Para o DTP, usando a teoria das perturbações de segunda ordem Mφller-Plesset (MP2) e o conjunto de bases aug-cc-pVDZ, a convergência do momento de dipolo foi alcançada com apenas quatro cálculos de mecânica quântica à 1.16 D, apresentando um aumento de 42% quando comparado ao dipolo isolado. O polarizabilidade corresponde à outra característica elétrica que pôde ser medida. Considerando o mesmo nível empregado ao cálculo do dipolo, o valor médio 132.7 a30 foi observado. A região de mais baixas da energias do espectro de absorption foi investigada também atravé de procedimento de ASEC usando ambos as aproximações, semi-empírico e DFT. Esta região de absorção é motivo de conclusões contraditórias com relação à natureza das transições n → π* e π → π*. Nossos resultados mostram que realmente que essas excitações são realmente observadas simultanemente podendo sobrepôr-se. Como exemplo, nossos resultados para DFT, encontrados usando o funcional B3LYP nos mostra que estas transições aparecem aproximadamente à 360.6 e 351.1 nm.

Fontes e composição das partículas atmosféricas na área urbana e rural da região central do Estado de São Paulo

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Gases de efeito estufa produzidos pela combustão de biomassa

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Análise de séries temporais de multicaminho em estações de monitoramento contínuo

Data from reference stations are widely used in GNSS (Global Navigation Satellite System) positioning, and can be used in relative positioning or network-based positioning concept. Positioning accuracy will be directly influenced by errors in signals collected in these stations. In this paper, it is aimed at evaluating these data quality using temporal series of multipath index MP1 and MP2. A statistical study of temporal series with 7 years of daily observations related to 7 stations from RBMC (Rede Brasileira de Monitoramento Contínuo) was accomplished. In order to investigate trends and seasonality a linear regression model, correlograms, and Fourier periodograms were used. We also used a harmonic adjust to identify peaks on temporal series. At last, the possible causes of seasonality found in some stations were discussed. It was also possible to identify peaks in MP values of March and October months (mainly in stations located near geomagnetic equator).

Quantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X = Br, Cl, F)

We present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX and CH3X…HX (X = Br, Cl and F) dimers using ab initio MP2/aug-cc-pVTZ calculations in the framework of the quantum theory of atoms in molecules (QTAIM) and electron localisation functions (ELFs) methods. The electron density of the complexes has been characterised, and the hydrogen bonding energy, as well as the QTAIM and ELF parameters, is consistent, providing deep insight into the origin of the hydrogen bonding in these complexes. It was found that in both linear and angular HX…HX and CH3X…HX dimers, F atoms form stronger HB than Br and Cl, but they need short (∼2 Å) X…HX contacts.

Estudo da dinâmica de solvatação de peptídeos por QM/MM

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Gas-phase reactivity of protonated 2-oxazoline derivatives: mass spectrometry and computational studies

RATIONALE: Oxazolines have attracted the attention of researchers worldwide due to their versatility as carboxylic acid protecting groups, chiral auxiliaries, and ligands for asymmetric catalysis. Electrospray ionization tandem mass spectrometric (ESI-MS/MS) analysis of five 2-oxazoline derivatives has been conducted, in order to understand the influence of the side chain on the gas-phase dissociation of these protonated compounds under collision-induced dissociation (CID) conditions. METHODS: Mass spectrometric analyses were conducted in a quadrupole time-of-flight (Q-TOF) spectrometer fitted with electrospray ionization source. Protonation sites have been proposed on the basis of the gas-phase basicity, proton affinity, atomic charges, and a molecular electrostatic potential map obtained on the basis of the quantum chemistry calculations at the B3LYP/6-31 + G(d, p) and G2(MP2) levels. RESULTS: Analysis of the atomic charges, gas-phase basicity and proton affinities values indicates that the nitrogen atom is a possible proton acceptor site. On the basis of these results, two main fragmentation processes have been suggested: one taking place via neutral elimination of the oxazoline moiety (99 u) and another occurring by sequential elimination of neutral fragments with 72 u and 27 u. These processes should lead to formation of R+. CONCLUSIONS: The ESI-MS/MS experiments have shown that the side chain could affect the dissociation mechanism of protonated 2-oxazoline derivatives. For the compound that exhibits a hydroxyl at the lateral chain, water loss has been suggested to happen through an E2-type elimination, in an exothermic step. Copyright (C) 2012 John Wiley & Sons, Ltd.

Effect of hydrogen bond formation on the elastic molecular scattering: a case study with methanol

Rayleigh optical activities of small hydrogen-bonded methanol clusters containing two to five molecules are reported. For the methanol trimer, tetramer, and pentamer both cyclic and linear structures are considered. After the geometry optimizations, the dipole moments and the dipole polarizabilities (mean, interaction, and anisotropic components) are calculated using HF, MP2 and DFT (B3LYP, B3P86 and BH&HLYP) with aug-cc-pVDZ extended basis set. The polarizabilities are used to analyse the depolarization ratios and the Rayleigh scattering activities. The variations in the activity and in the depolarization for Rayleigh scattered radiation with the increase in the cluster size for both cyclic and linear structures are analysed.

Electronic Properties of Water in Liquid Environment. A Sequential QM/MM Study Using the Free Energy Gradient Method

There is a continuous search for theoretical methods that are able to describe the effects of the liquid environment on molecular systems. Different methods emphasize different aspects, and the treatment of both the local and bulk properties is still a great challenge. In this work, the electronic properties of a water molecule in liquid environment is studied by performing a relaxation of the geometry and electronic distribution using the free energy gradient method. This is made using a series of steps in each of which we run a purely molecular mechanical (MM) Monte Carlo Metropolis simulation of liquid water and subsequently perform a quantum mechanical/molecular mechanical (QM/MM) calculation of the ensemble averages of the charge distribution, atomic forces, and second derivatives. The MP2/aug-cc-pV5Z level is used to describe the electronic properties of the QM water. B3LYP with specially designed basis functions are used for the magnetic properties. Very good agreement is found for the local properties of water, such as geometry, vibrational frequencies, dipole moment, dipole polarizability, chemical shift, and spin-spin coupling constants. The very good performance of the free energy method combined with a QM/MM approach along with the possible limitations are briefly discussed.

Genetic variability of banana with ornamental potential

The Musa germplasm collection at Embrapa Cassava and Fruits detains accessions from different sections of the Musa genus. The objective of the present study was to identify and morphologically characterize banana accessions from the banana germplasm with ornamental potential, as well as to quantify their genetic variability; and identify possible progenitors to be used in breeding aiming to achieve ornamental crossbreeds. The accessions were evaluated with the use of 32 morphological descriptors. Then, they were the following grouped into categories: landscape plants, cut flower, potted plants, and male inflorescence minifruits. The pre-selected accessions presented great genetic variability and ornamental potential for different uses. The accessions of the Rhodochlamys and Callimusa sections were selected to be used as landscape plants, cut flowers, potted plants, male inflorescence and minifruits. Most of the diploids from the Eumusa section evaluated in this study are indicated for the production of ornamental minifruits, except for 'Lidi' and Cici, which can also be indicated as landscape plants. The BB diploids have great potential for the use of the male inflorescence in floral arrangements, and did not offer any other indication.

Selection and Use Recommendation in Hybrids of Ornamental Banana

The ornamental market is dynamic and demands constant novelties. The use of fruit crops as ornamental plants can be an interesting alternative with very differentiated and original products. The banana germplasm bank at Embrapa Cassava and Fruits has been primarily used in the breeding program for generating new cultivars as food. To diversify and expand the use of this collection, accessions with ornamental potential have been selected to obtain new hybrids. This work was aimed at characterizing the progeny of ornamental Musa L. spp. by grouping the hybrids according to the following uses: landscape plants, potted plants, cut flower, or minifruits. Forty-two hybrids were evaluated with 14 quantitative and 12 qualitative descriptors in three production cycles. In addition, assays for resistance to black and yellow Sigatoka and to Fusarium wilt were performed. Variability was observed for all the characteristics evaluated within progenies, especially with regard to leaf color, fruit, peduncle, rachis, and heart. All evaluated hybrids were resistant to yellow Sigatoka and to Fusarium wilt and were resistant or showed reduced symptoms of susceptibility to black Sigatoka. Most hybrids (82%) presented reduced plant height. After clustering by use category, the hybrids RM 09, RM 38, RM 37, and RM 33 were selected and recommended to be used as cut flowers, minifruits, or landscaping plants.

The infrared fundamental intensities of some cyanopolyynes

Some cyanopolyynes, HCnN (n = 1, 3, ... , 17), are investigated by means of calculations at the MP2/cc-pVTZ and CCSD/cc-pVDZ levels. Although the MP2/cc-pVTZ results for geometries and molecular dipole moments are encouraging, the CCSD/cc-pVDZ level was superior for the study of infrared fundamental intensities. The main bands are also analyzed with a charge-charge flux-dipole flux (CCFDF) partition model based on quantities given by the Quantum Theory of Atoms in Molecules (QTAIM). The intensity of vibrations corresponding to the stretching of CH bonds (3471-3473 cm(-1)) increases in line with the number of carbon atoms (from 61 to 146 km mol(-1) between HCN and HC13N). This increase is due to the charge flux contribution while the other contributions remain roughly unaltered except for HCN. Moreover, the hydrogen atom loses an almost constant amount of electronic charge during the CH bond enlargement and a small fraction of this charge spreads to atoms farther and farther away from hydrogen as the molecule size increases. The band associated with the doubly degenerate CH bending vibrations (643-732 cm(-1)) presents approximately the same intensity in all the studied cyanopolyynes (from 67 to 76 km mol(-1)). The CCFDF/QTAIM contributions are also nearly the same for these bending modes in HC5N and larger systems. The intensity of the mode mostly identified as CN stretching (around 2378-2399 cm(-1) except for HCN) increases from HCN up to HC7N (from 0.3 to 83 km mol(-1)) and nearly stabilizes around 80-90 km mol(-1) for larger systems. The CCFDF/QTAIM contributions for this mode also change significantly up to HC7N and remain almost constant in larger systems. We also observed the appearing of a very relevant band between 2283 and 2342 cm(-1). This mode is mainly associated with the symmetric stretching of CC triple bonds near the molecule center and exhibits large charge fluxes while the other contributions are almost negligible in the largest cyanopolyynes. The two vibrational bands associated with the smallest frequencies are also studied and extrapolation equations are suggested to predict their positions in larger cyanopolyynes. (C) 2012 Elsevier B.V. All rights reserved.

Thickness of the anterior maxillary facial bone wall-a retrospective radiographic study using cone beam computed tomography

The purpose of this retrospective radiographic study was to analyze the thickness of the facial bone wall at teeth in the anterior maxilla based on cone beam computed tomography (CBCT) images, since this anatomical structure is important for the selection of an appropriate treatment approach in patients undergoing postextraction implant placement. A total of 125 CBCT scans met the inclusion criteria, resulting in a sample size of 498 teeth. The thickness of the facial bone wall in the respective sagittal scans was measured perpendicular to the long axis of the tooth at two locations: at the crest level (4 mm apical to the cementoenamel junction; MP1) and at the middle of the root (MP2). No existing bone wall was found in 25.7% of all teeth at MP1 and in 10.0% at MP2. The majority of the examined teeth exhibited a thin facial bone wall (< 1 mm; 62.9% at MP1, 80.1% at MP2). A thick bone wall (? 1 mm) was found in only 11.4% of all examined teeth at MP1 and 9.8% at MP2. There was a statistically significant decrease in facial bone wall thickness from the first premolars to the central incisors. The facial bone wall in the crestal area of teeth in the anterior maxilla was either missing or thin in roughly 90.0% of patients. Both a missing and thin facial wall require simultaneous contour augmentation at implant placement because of the well-documented bone resorption that occurs at a thin facial bone wall following tooth extraction. Consequently, radiographic analysis of the facial bone wall using CBCT prior to extraction is recommended for selection of the appropriate treatment approach.