Ab initio studies of pristine and oxidized Cu3Au(100) and (111) surfaces

We review the previous literature and our recent work on first-principles studies of Cu3Au(100) and (111) surfaces, with focus on the segregation of atomic species to the surface at pristine conditions and in the presence of oxygen. In particular, the combined use of experimental and theoretical tools to achieve chemical identification at an atomic level of the surface species is emphasized and discussed.

Generation of copper nanoparticles induced by fs-laser irradiation in borosilicate glass

Glasses containing metallic nanoparticles are promising materials for technological applications in optics and photonics. Although several methods are available to generate nanoparticles in glass, only femtosecond lasers allow controlling it three-dimensionally. In this direction, the present work investigates the generation of copper nanoparticles on the surface and in the bulk of a borosilicate glass by fs-laser irradiation. We verified the formation of copper nanoparticles, after heat treatment, by UV-Vis absorption, transmission electron microscopy and electron diffraction. A preferential growth of copper nanoparticles was observed in the bottom of the irradiated region, which was attributed to self-focusing in the glass. (c) 2012 Optical Society of America

A comparison for a multiscale study of structural lineaments in southern Brazil: LANDSAT-7 ETM+ and shaded relief images from SRTM3-DEM

This paper presents a comparison of descriptive statistics obtained for brittle structural lineaments extracted manually from LANDSAT images and shaded relief images from SRTM 3 DEM at 1:100, 000 and 1:500, 000 scales. The selected area is located in the southern of Brazil and comprises Precambrian rocks and stratigraphic units of the Paraná Basin. The application of this methodology shows that the visual interpretation depends on the kind of remote sensing image. The resulting descriptive statistics obtained for lineaments extracted from the images do not follow the same pattern according to the scale adopted. The main direction obtained for Proterozoic rocks using both image types at a 1:500, 000 scale are close to NS±10, whereas at a 1:100, 000 scale N45E was obtained for shaded relief images from SRTM 3 DEM and N10W for LANDSAT images. The Paleozoic sediments yielded the best results for the different images and scales (N50W). On the other hand, the Mesozoic igneous rocks showed greatest differences, the shaded relief images from SRTM 3 DEM images highlighting NE structures and the LANDSAT images highlighting NW structures. The accumulated frequency demonstrated high similarity between products for each image type no matter the scale, indicating that they can be used in multiscale studies. Conversely, major differences were found when comparing data obtained using shaded relief images from SRTM 3 DEM and Landsat images at a 1:100, 000 scale.

Synthesis of high-surface-area gamma-Al2O3 from aluminum scrap and its use for the adsorption of metals: Pb(II), Cd(II) and Zn(II)

Several types of alumina were synthesized from sodium aluminate (NaAlO2) by precipitation with sulfuric acid (H2SO4) and subsequently calcination at 500 degrees C to obtain gamma-Al2O3. The precursor aluminate was derived from aluminum scrap. The various gamma-Al2O3 synthesized were characterized by Fourier-transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), adsorption-desorption of N-2 (S-BET) and scanning electron microscopy (SEM). XRD revealed that distinct phases of Al2O3 were formed during thermal treatment. Moreover, it was observed that conditions of synthesis (pH, aging time and temperature) strongly affect the physicochemical properties of the alumina. A high-surface-area alumina (371 m(2) g(-1)) was synthesized under mild conditions, from inexpensive raw materials. These aluminas were tested for the adsorption of Cd(II), Zn(II) and Pb(II) from aqueous solution at toxic metal concentrations, and isotherms were determined. (C) 2012 Elsevier B.V. All rights reserved.

ICHTHYOFAUNA IN AN ESTUARY OF THE MATARIPE AREA, TODOS OS SANTOS BAY, BAHIA, BRAZIL

The community structure and dynamics as well as some biological parameters of selected species of the ichthyofauna of the Mataripe estuarine region affected by the Landulfo Alves Oil Refinery (RLAM) were analyzed. Twenty stations were sampled with a gillnet in five different periods: August and December 2003, March and July/August 2004 and January 2005. Thirty-five actinopterygian species and one elasmobranch species were recorded, Oligoplites saurus, Diapterus rhombeus, Lutjanus synagris and Scomberomorus brasiliensis among them, on all the campaigns. A total of 1368 specimens, weighing 36.10 kg, were caught. The ichthyofauna total biomass was greater, in weight, on the eastern side of the study region, especially at the stations close to the shoals/reefs and the rocky bottom. A similar pattern was also observed for the diversity values. In general, low evenness and diversity were observed in the area studied, possibly as a result of the fishing gear used. D. rhombeus juveniles dominated in all but one of the samplings (July 2004), in which latter Cyclichthys spinosus was dominant. Carangids and species associated with consolidated bottoms were observed, although in small numbers, throughout the study period. In spite of the limitations imposed by the gear used for sampling, the estuarine area influenced by the RLAM was seen to play a role as a growth area for the great majority of species, especially the mojarra (D. rhombeus), but it offers no fishing potential due to the prevalence of young and small individuals. Evidence of imminent spawning was recorded for Pomadasys corvinaeformis in August 2003, and recent spawning in March 2004 for Oligoplites saurus. Further, mature individuals occurred in insufficient numbers to permit population level evaluation.

Thallium Bromide Deposited Using Spray Coating

Spray coating was used to produce thallium bromide samples on glass substrates. The influence of several fabrication parameters on the final structural properties of the samples was investigated. Substrate position, substrate temperature, solution concentration, carrying gas, and solution flow were varied systematically, the physical deposition mechanism involved in each case being discussed. Total deposition time of about 3.5 h can lead to 62-mu m-thick films, comprising completely packed micrometer-sized crystalline grains. X-ray diffraction and scanning electron microscopy were used to characterize the samples. On the basis of the experimental data, the optimum fabrication conditions were identified. The technique offers an alternative method for fast, cheap fabrication of large-area devices for the detection of high-energy radiation, i.e., X-rays and gamma-rays, in medical imaging.

Preparation, structural characterization and catalytic properties of Co/CeO2 catalysts for the steam reforming of ethanol and hydrogen production

In this paper, Co/CeO2 catalysts, with different cobalt contents were prepared by the polymeric precursor method and were evaluated for the steam reforming of ethanol. The catalysts were characterized by N-2 physisorption (BET method), X-ray diffraction (XRD), UV-visible diffuse reflectance, temperature programmed reduction analysis (TPR) and field emission scanning electron microscopy (FEG-SEM). It was observed that the catalytic behavior could be influenced by the experimental conditions and the nature of the catalyst employed. Physical-chemical characterizations revealed that the cobalt content of the catalyst influences the metal-support interaction which results in distinct catalyst performances. The catalyst with the highest cobalt content showed the best performance among the catalysts tested, exhibiting complete ethanol conversion, hydrogen selectivity close to 66% and good stability at a reaction temperature of 600 degrees C. (c) 2012 Elsevier B.V. All rights reserved.

Study of electron densities of normal and neoplastic human breast tissues by Compton scattering using synchrotron radiation

Electron densities of 33 samples of normal (adipose and fibroglangular) and neoplastic (benign and malignant) human breast tissues were determined through Compton scattering data using a mono-chromatic synchrotron radiation source and an energy dispersive detector. The area of Compton peaks was used to determine the electron densities of the samples. Adipose tissue exhibits the lowest values of electron density whereas malignant tissue the highest. The relationship with their histology was discussed. Comparison with previous results showed differences smaller than 4%. (C) 2012 Elsevier Ltd. All rights reserved.

Delineation of vertebral area on the coronal plane using three-dimensional ultrasonography advanced volume contrast imaging (VCI) Omni view: intrarater reliability and agreement using standard mouse, high definition mouse, and pen-tablet

Objective: To assess the fetal lumbosacral spine by three-dimensional (3D) ultrasonography using volume contrast imaging (VCI) omni view method and compare reproducibility and agreement between three different measurement techniques: standard mouse, high definition mouse and pen-tablet. Methods: A comparative and prospective study with 40 pregnant women between 20 and 34+6 weeks was realized. 3D volume datasets of the fetal spine were acquired using a convex transabdominal transducer. Starting scan plane was the coronal section of fetal lumbosacral spine by VCI-C function. Omni view manual trace was selected and a parallel plane of fetal spine was drawn including interest region. Intraclass correlation coefficient (ICC) was used for reproducibility analysis. The relative difference between three used techniques was compared by chi-square test and Fischer test. Results: Pen-tablet showed better reliability (ICC = 0.987). In the relative proportion of differences, this was significantly higher for the pen-tablet (82.14%; p < 0.01). In paired comparison, the relative difference was significantly greater for the pen-tablet (p < 0.01). Conclusion: The pen-tablet showed to be the most reproductive and concordant method in the measurement of body vertebral area of fetal lumbosacral spine by 3D ultrasonography using the VCI.

Back-scattered electron imaging for leakage analysis of four retrofilling materials

This study aimed to evaluate, ex vivo, the nanoleakage in dentinal tubules, the linear infiltration of silver nitrate in the dentin wall/root-end filling material interface, and the presence of gaps in this interface in root-end cavities filled with 4 filling materials. Forty-eight disto-buccal root canals of maxillary molars were instrumented and filled. Retrograde cavities were prepared with ultrasonic points (apical 2 mm). The samples were divided into 2 control groups (n = 4) and 4 experimental groups (n = 10): Group I white mineral trioxide aggregate (MTA); Group II Super EBA; Group III Portland cement; and Group IV Sealer 26. After 1 week, the specimens were subjected to silver nitrate and prepared for SEM (backscattered electrons). In the apical-apical segment, an area with significantly higher leakage was observed for Super EBA, followed by Portland cement, MTA, and Sealer 26 (P = 0.0054). In the medium and cervical segments, all materials showed the same leakage behavior (P = 0.1815 and P = 0.1723, respectively). The linear infiltration at the dentin wall/root-end filling material interface was higher with Super EBA than the other groups. No differences in the percentage of gaps along the 3 mm of dentin wall/root-end filling material interface between the 4 materials were evident (P > 0.05). Nanoleakage occurred mainly in the apical segment of the samples, and Super EBA showed the highest values. The area and linear leakage were lower in the middle and coronal segments, regardless of the root-end filling material. No material perfectly sealed the root-end cavities, which allowed for the leakage occurrence. Microsc. Res. Tech. 75:796800, 2012. (C) 2011 Wiley Periodicals, Inc.

Microtensile bond strength of resin composite to dentin treated with Er:YAG laser of bleached teeth

The objective of this study was to evaluate the influence of Er:YAG laser (lambda = 2.94 mu m) on microtensile bond strength (mu TBS) and superficial morphology of bovine dentin bleached with 16% carbamide peroxide. Forty bovine teeth blocks (7 x 3 x 3 mm(3)) were randomly assigned to four groups: G1- bleaching and Er:YAG irradiation with energy density of 25.56 J/cm(2) (focused mode); G2 - bleaching; G3 - no-bleaching and Er:YAG irradiation (25.56 J/cm(2)); G4 - control, non-treated. G1 and G2 were bleached with 16% carbamide peroxide for 6 h during 21 days. Afterwards, all blocks were abraded with 320 to 600-grit abrasive papers to obtain flat standardized dentin surfaces. G1 and G3 were Er:YAG irradiated. Blocks were immediately restored with 4-mm-high composite resin (Adper Single Bond 2, Z-250-3 M/ESPE). After 24 h, the restored blocks (n = 9) were serially sectioned and trimmed to an hour-glass shape of approximately 1 mm(2) at the bonded interface area, and tested in tension in a universal testing machine (1 mm/ min). Failure mode was determined at a magnification of 100x using a stereomicroscope. One block of each group was selected for scanning electron microscope (SEM) analysis. mu TBS data was analyzed by two-way ANOVA and Tukey test (alpha = 0.05). Mean bond strengths (SD) in MPa were: G1- 32.7 (5.9)(A); G2- 31.1 (6.3)(A); G3- 25.2 (8.3)(B); G4- 36.7 (9.9).(A) Groups with different uppercase letters were significantly different from each other (p < .05). Enamel bleaching procedure did not affect mu TBS values for dentin adhesion. Er:YAG laser irradiation with 25.56 J/cm(2) prior to adhesive procedure of bleached teeth did not affect mu TBS at dentin and promoted a dentin surface with no smear layer and opened dentin tubules observed under SEM. On the other hand, Er:YAG laser irradiation prior to adhesive procedure of non-bleached surface impaired mu TBS compared to the control group.

MUC1 gene polymorphism in three Nelore lines selected for growth and its association with growth and carcass traits

The objective of this study was to describe the VNTR polymorphism of the mucin 1 gene (MUC1) in three Nelore lines selected for yearling weight to determine whether allele and genotype frequencies of this polymorphism were affected by selection for growth. In addition, the effects of the polymorphism on growth and carcass traits were evaluated. Birth, weaning and yearling weights, rump height, Longissimus muscle area, backfat thickness, and rump fat thickness, were analyzed. A total of 295 Nelore heifers from the Beef Cattle Research Center, Instituto de Zootecnia de Sertozinho, were used, including 41 of the control line, 102 of the selection line and 152 of the traditional. The selection and traditional lines comprise animals selected for higher yearling weight, whereas control line animals are selected for yearling weight close to the average. Five alleles were identified, with allele 1 being the most frequent in the three lines, especially in the lines selected for higher means for yearling weight. Heterozygosity was significantly higher in the control line. Association analyses showed significant effects of allele 1 on birth weight and weaning weight while the allele 3 exert significant effects on yearling weight and back fat thickness. Despite these findings, application of this marker to marker-assisted selection requires more consistent results based on the genotyping of a larger number of animals in order to increase the accuracy of the statistical analyses.

Multi-molecular markers and metals as tracers of organic matter inputs and contamination status from an Environmental Protection Area in the SW Atlantic (Laranjeiras Bay, Brazil)

The sources and concentrations of aliphatic hydrocarbons (AHs) and polycyclic aromatic hydrocarbons (PAHs), faecal and biogenic sterols, and trace metals at 10 sampling sites located in Laranjeiras Bay, a large Environmental Protection Area in the southern Atlantic region of Brazil, were determined to assess the sources of organic matter and the contamination status of estuarine sediments. Organic compounds were determined by GC-FID and GC-MS, and ICP-OES was used to evaluate trace metals. The total AHs concentration ranged from 0.28 to 8.19 mu g g(-1), and n-C-29 and n-C-31 alkanes were predominant, indicating significant inputs from higher terrestrial plants. Unresolved complex mixtures (UCM) were not detected at any site, suggesting that the study area was not significantly contaminated by fossil fuels. The total PAH concentration varied from 3.85 to 89.2 ng g(-1). The ratio between selected PAH isomers showed that combustion of biomass, coal, and petroleum is the rnain source of PAHs in the study area. The concentrations of the faecal sterols coprostanol and epicoprostanol were below the detection limits, suggesting that sewage was not a significant contributor to sedimentary organic matter. The concentrations of the trace metals (As, Cr, Cu, Ni, Pb and Zn) were low, except near sites located at the mouths of rivers that discharge into the study area and near urbanised regions (Paranagua city and the adjoining harbour). In general, the concentrations of PAHs were below the threshold effect concentrations (TEL) levels. Although the As, Cr and Ni concentrations were above the TEL levels, the study area can be considered as preserved from human activities.

The T-2 phase in the Nb-Si-B system studied by ab initio calculations and synchrotron X-ray diffraction

The solid solution based on Nb5Si3 (Cr5B3 structure type, D8(l), tl32, 14/mcm, No140, a=6.5767 angstrom, c=11.8967 angstrom) in the Nb-Si-B system was studied from the structural and thermodynamic point of view both experimentally and by ab initio calculations. Rietveld refinement of powder X-ray synchrotron data allowed to determine the boron to silicon substitution mechanism and the structural parameters. Ab initio calculations of different ordered compounds and selected disordered alloys allowed to obtain in addition to the enthalpy of formation of the solution, substitution mechanism and structural parameters which are in excellent agreement with the experimental data. The stability of the phase is discussed. (C) 2012 Elsevier Inc. All rights reserved.

CHARACTERIZATION OF REGOSOLS IN THE SEMIARID REGION OF PERNAMBUCO, BRAZIL

CHARACTERIZATION OF REGOSOLS IN THE SEMIARID REGION OF PERNAMBUCO, BRAZIL Studies on soil characterization in unexplored regions, besides the generation of data banks for the soil classes of the country, also produce scientific information about soil properties, important for the development of good management practices and sustainable land use. One of the main soil classes in the semiarid region of Pernambuco State, the Regosols, cover about 27 % of the state area, and are used mainly for family agriculture. Due to different geological and climatic aspects Regosols with different chemical, physical and mineralogical properties are found in Pernambuco, which were characterized for the semiarid region of the State. Five Regosol profiles were selected in different regions of the State (P1=Sao Caetano; P2=Lagoa do Ouro; P3=Caetes; P4=Sao Joao; P5=Parnamirim). The soils were morphologically characterized and samples collected from all horizons and the bedrock. Routine physical and chemical analyses were carried out for soil classification of all samples and mineralogical analyses of the coarse fractions (gravel and sand) by optical microscopy and of the silt and clay fractions by X ray diffraction (XRD), as well as petrographic analyses of the rock samples. The results showed similarities between the soils, with a low degree of pedogenetic development, varying from medium to very deep, with the horizon sequence A-AC-C-Cr and a sandy to sandy loam texture. In the deeper layers of two profiles (P1 and P5), a solodic character was observed. Organic matter and available phosphorus content were low in all studied soils. Despite the low levels of exchangeable cations, all soil profiles showed high base saturation. The mineralogical composition of gravel, sand and silt fractions consisted, essentially, of quartz, followed by feldspars and mica, supporting the results of the petrographic analysis of the bedrock. Kaolinite was the main clay mineral in all studied profiles and horizons, indicating an important monosialitization process in autochthonous soils of a typical semiarid region. In soil profile P2, at a lower landscape position, smectite minerals were observed, with mixing phases of montmorillonite, beidelite or nontronite, indentified by the Greene-Kelly test in the DRX analysis.