New Molecular Species of Potential Interest to Atmospheric Chemistry: Isomers on the [H, S(2), Br] Potential Energy Surface

This work reports a state-of-the-art theoretical characterization of four new sulfur-bromine species and five transition states on the [H, S(2), Br] potential energy surface. Our highest level theoretical approach employed the method coupled cluster singles and doubles with perturbative contributions of connected triples, CCSD(T), along with the series of correlation-consistent basis sets and with extrapolation to the complete basis set (CBS) limit in the optimization of the geometrical parameters and to quantify the energetic quantities. The structural and vibrational frequencies here reported are unique and represent the most accurate investigation to date of these species. The global minimum corresponds to a skewed structure HSSBr with a disulfide bond; this is followed by a pyramidal-like structure, SSHBr, 18.85 kcal/mol above the minimum. Much higher in energy, we found another skewed structure, HSBrS (50.29 kcal/mol), with one S-Br dative-type bond, and another pyramidal-like one, HBrSS (109.80 kcal/mol), with two S-Br dative-type bonds. The interconversion of HSSBr into SSHBr can occur via a transfer of either the hydrogen or the bromine atom but involves a very high barrier of about 43 kcal/mol. These molecules are potentially a new route of coupling the sulfur and bromine chemistry in the atmosphere, and conditions of high concentration of H(2)S like in volcanic eruptions might contribute to their formation. We note that HSSBr can act as a reservoir molecule for the reaction between the radicals HSS and Br. Also, an assessment of the methods DFT/B3LYP/CBS and MP2/CBS relative to CCSD(T)/CBS provides insights on the expected performance of these methods on the characterization of polysulfides and also of more complex systems containing disulfide bridges.

On the parameters of the Lewis metric for the Lewis class

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Measurement of the angular and lifetime parameters of the decays Bd0→J/ψK*0 and Bs0→J/ψ

We present measurements of the linear polarization amplitudes and the strong relative phases that describe the flavor-untagged decays Bd0→J/ψK*0 and Bs0→J/ψ in the transversity basis. We also measure the mean lifetime τ̄s of the Bs0 mass eigenstates and the lifetime ratio τ̄s/τd. The analyses are based on approximately 2.8fb-1 of data recorded with the D0 detector. From our measurements of the angular parameters we conclude that there is no evidence for a deviation from flavor SU(3) symmetry for these decays and that the factorization assumption is not valid for the Bd0→J/ψK*0 decay. © 2009 The American Physical Society.

The effect of simvastatin treatment on bone repair of femoral fracture in animal model

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

A graphical tool for an analytical approach of scattering photons by the Compton effect

The photons scattered by the Compton effect can be used to characterize the physical properties of a given sample due to the influence that the electron density exerts on the number of scattered photons. However, scattering measurements involve experimental and physical factors that must be carefully analyzed to predict uncertainty in the detection of Compton photons. This paper presents a method for the optimization of the geometrical parameters of an experimental arrangement for Compton scattering analysis, based on its relations with the energy and incident flux of the X-ray photons. In addition, the tool enables the statistical analysis of the information displayed and includes the coefficient of variation (CV) measurement for a comparative evaluation of the physical parameters of the model established for the simulation. (C) 2012 Elsevier B.V. All rights reserved.

Influence of HSM cutting parameters on the surface integrity characteristics of hardened AISI H13 steel

The purpose of this study is to evaluate the influence of the cutting parameters of high-speed machining milling on the characteristics of the surface integrity of hardened AISI H13 steel. High-speed machining has been used intensively in the mold and dies industry. The cutting parameters used as input variables were cutting speed (v c), depth of cut (a p), working engagement (a e) and feed per tooth (f z ), while the output variables were three-dimensional (3D) workpiece roughness parameters, surface and cross section microhardness, residual stress and white layer thickness. The subsurface layers were examined by scanning electron and optical microscopy. Cross section hardness was measured with an instrumented microhardness tester. Residual stress was measured by the X-ray diffraction method. From a statistical standpoint (the main effects of the input parameters were evaluated by analysis of variance), working engagement (a e) was the cutting parameter that exerted the strongest effect on most of the 3D roughness parameters. Feed per tooth (f z ) was the most important cutting parameter in cavity formation. Cutting speed (v c) and depth of cut (a p) did not significantly affect the 3D roughness parameters. Cutting speed showed the strongest influence on residual stress, while depth of cut exerted the strongest effect on the formation of white layer and on the increase in surface hardness.

Characterization and optimization of an x-ray laser for the spectroscopy of Li-like heavy-ions

Recent developments in the theory of plasma-based collisionally excited x-ray lasers (XRL) have shown an optimization potential based on the dependence of the absorption region of the pumping laser on its angle of incidence on the plasma. For the experimental proof of this idea, a number of diagnostic schemes were developed, tested, qualified and applied. A high-resolution imaging system, yielding the keV emission profile perpendicular to the target surface, provided positions of the hottest plasma regions, interesting for the benchmarking of plasma simulation codes. The implementation of a highly efficient spectrometer for the plasma emission made it possible to gain information about the abundance of the ionization states necessary for the laser action in the plasma. The intensity distribution and deflection angle of the pump laser beam could be imaged for single XRL shots, giving access to its refraction process within the plasma. During a European collaboration campaign at the Lund Laser Center, Sweden, the optimization of the pumping laser incidence angle resulted in a reduction of the required pumping energy for a Ni-like Mo XRL, which enabled the operation at a repetition rate of 10 Hz. Using the experiences gained there, the XRL performance at the PHELIX facility, GSI Darmstadt with respect to achievable repetition rate and at wavelengths below 20 nm was significantly improved, and also important information for the development towards multi-100 eV plasma XRLs was acquired. Due to the setup improvements achieved during the work for this thesis, the PHELIX XRL system now has reached a degree of reproducibility and versatility which is sufficient for demanding applications like the XRL spectroscopy of heavy ions. In addition, a European research campaign, aiming towards plasma XRLs approaching the water-window (wavelengths below 5 nm) was initiated.

Processing and Composition Effects on the Fracture Behavior of Spray-Formed 7XXX Series Al Alloys

The fracture properties of high-strength spray-formed Al alloys were investigated, with consideration of the effects of elemental additions such as zinc,manganese, and chromium and the influence of the addition of SiC particulate. Fracture resistance values between 13.6 and 25.6 MPa (m)1/2 were obtained for the monolithic alloys in the T6 and T7 conditions, respectively. The alloys with SiC particulate compared well and achieved fracture resistance values between 18.7 and 25.6 MPa (m)1/2. The spray-formed materials exhibited a loss in fracture resistance (KI) compared to ingot metallurgy 7075 alloys but had an improvedperformance compared to high-solute powder metallurgy alloys of similar composition. Characterization of the fracture surfaces indicated a predominantly intergranular decohesion, possibly facilitated by the presence of incoherent particles at the grain boundary regions and by the large strength differentialbetween the matrix and precipitate zone. It is believed that at the slip band-grain boundary intersection, particularly in the presence of large dispersoids and/or inclusions, microvoid nucleation would be significantly enhanced. Differences in fracture surfaces between the alloys in the T6 and T7 condition were observed and are attributed to inhomogeneous slip distribution, which results in strain localization at grain boundaries. The best overall combination of fracture resistance properties were obtained for alloys with minimum amounts of chromium and manganese additions.

Effects Of The Flash Welding Process On Mechanical And Microstructural Properties Of Structural Steel Joints Assessed Using Dest

ASTM A529 carbon¿manganese steel angle specimens were joined by flash butt welding and the effects of varying process parameter settings on the resulting welds were investigated. The weld metal and heat affected zones were examined and tested using tensile testing, ultrasonic scanning, Rockwell hardness testing, optical microscopy, and scanning electron microscopy with energy dispersive spectroscopy in order to quantify the effect of process variables on weld quality. Statistical analysis of experimental tensile and ultrasonic scanning data highlighted the sensitivity of weld strength and the presence of weld zone inclusions and interfacial defects to the process factors of upset current, flashing time duration, and upset dimension. Subsequent microstructural analysis revealed various phases within the weld and heat affected zone, including acicular ferrite, Widmanstätten or side-plate ferrite, and grain boundary ferrite. Inspection of the fracture surfaces of multiple tensile specimens, with scanning electron microscopy, displayed evidence of brittle cleavage fracture within the weld zone for certain factor combinations. Test results also indicated that hardness was increased in the weld zone for all specimens, which can be attributed to the extensive deformation of the upset operation. The significance of weld process factor levels on microstructure, fracture characteristics, and weld zone strength was analyzed. The relationships between significant flash welding process variables and weld quality metrics as applied to ASTM A529-Grade 50 steel angle were formalized in empirical process models.

Verification of the clinical implementation of the respiratory gated beam delivery technique with synchrotron-based proton irradiation

The clinical advantage for protons over conventional high-energy x-rays stems from their unique depth-dose distribution, which delivers essentially no dose beyond the end of range. In order to achieve it, accurate localization of the tumor volume relative to the proton beam is necessary. For cases where the tumor moves with respiration, the resultant dose distribution is sensitive to such motion. One way to reduce uncertainty caused by respiratory motion is to use gated beam delivery. The main goal of this dissertation is to evaluate the respiratory gating technique in both passive scattering and scanning delivery mode. Our hypothesis for the study was that optimization of the parameters of synchrotron operation and respiratory gating can lead to greater efficiency and accuracy of respiratory gating for all modes of synchrotron-based proton treatment delivery. The hypothesis is tested in two specific aims. The specific aim #1 is to assess the efficiency of respiratory-gated proton beam delivery and optimize the synchrotron operations for the gated proton therapy. A simulation study was performed and introduced an efficient synchrotron operation pattern, called variable Tcyc. In addition, the simulation study estimated the efficiency in the respiratory gated scanning beam delivery mode as well. The specific aim #2 is to assess the accuracy of beam delivery in respiratory-gated proton therapy. The simulation study was extended to the passive scattering mode to estimate the quality of pulsed beam delivery to the residual motion for several synchrotron operation patterns with the gating technique. The results showed that variable Tcyc operation can offer good reproducible beam delivery to the residual motion at a certain phase of the motion. For respiratory gated scanning beam delivery, the impact of motion on the dose distributions by scanned beams was investigated by measurement. The results showed the threshold for motion for a variety of scan patterns and the proper number of paintings for normal and respiratory gated beam deliveries. The results of specific aims 1 and 2 provided supporting data for implementation of the respiratory gating beam delivery technique into both passive and scanning modes and the validation of the hypothesis.

Petrography and geochemical composition of the Atlantis II Fracture Zone

SeaBeam echo sounding, seismic reflection, magnetics, and gravity profiles were run along closely spaced tracks (5 km) parallel to the Atlantis II Fracture Zone on the Southwest Indian Ridge, giving 80% bathymetric coverage of a 30- * 170-nmi strip centered over the fracture zone. The southern and northern rift valleys of the ridge were clearly defined and offset north-south by 199 km. The rift valleys are typical of those found elsewhere on the Southwest Indian Ridge, with relief of more than 2200 m and widths from 22 to 38 km. The ridge-transform intersections are marked by deep nodal basins lying on the transform side of the neovolcanic zone that defines the present-day spreading axis. The walls of the transform generally are steep (25°-40°), although locally, they can be more subdued. The deepest point in the transform is 6480 m in the southern nodal basin, and the shallowest is an uplifted wave-cut terrace that exposes plutonic rocks from the deepest layer of the ocean crust at 700 m. The transform valley is bisected by a 1.5-km-high median tectonic ridge that extends from the northern ridge-transform intersection to the midpoint of the active transform. The seismic survey showed that the floor of the transform contains up to 0.5 km of sediment. Piston-coring at two locations on the transform floor recovered more than 1 m of sand and gravel, which appears to be turbidites shed from the walls of the fracture zone. Extensive dredging showed that more than two-thirds of the crust exposed in the transform valley and its walls were plutonic rocks, principally gabbros and residual mantle peridotites. In contrast, based on dredging and seafloor morphology, only relatively undisrupted pillow basalt flows have been exposed on crust of the same age spreading away from the transform. Magnetic anomalies are well defined out to 11 m.y. over the flanking transverse ridges and transform valley, even where layer 2 appears to be absent. The total opening rate is 1.6 cm/yr, but the arrangement of the anomalies indicates that the spreading for each ridge is asymmetric, with the ridge flanks facing the transform spreading at a rate of 1.0 cm/yr. Such an asymmetric spreading pattern requires that both the northern and southern ridges migrate away from each other at 0.2 cm/yr, thus lengthening the transform at 0.4 cm/yr for the last 11 m.y. To the north, the fracture zone valley is oriented differently from the present-day transform, indicating a paleospreading direction change at 17 m.y. from N10°E to due north-south. This change placed the transform into extension for the 11-m.y. period required for simple orthogonal ridge-transform geometry to be reestablished and produced a large transtensional basin within the transform valley. This basin was split by continued transform slip after 11 m.y., with the larger half moving to the north with the African Plate.

Optimization of laser-firing processes for silicon-heterojunction solar-cell back contacts

One of the key steps to achieve high efficiencies in amorphous/crystalline silicon photovoltaic structures is to design low-ohmic-resistance backcontacts with good passivation in the rear part of the cell. A well known approach to achieve this goal is to use laser-fired contact (LFC) processes in which a metal layer is fired through the dielectric to define good contacts with the semiconductor. However, and despite the fact that this approach has demonstrated to be extremely successful, there is still enough room for process improvement with an appropriate optimization. In this paper, a study focused on the optimal adjustment of the irradiation parameters to produce laser-fired contacts in a-Si:H/c-Si heterojunctionsolarcells is presented. We used samples consisting of crystalline-silicon (c-Si) wafers together with a passivation layer of intrinsic hydrogenated amorphous silicon (a-Si:H(i)) deposited by plasma-enhanced chemical deposition (PECVD). Then, an aluminum layer was evaporated on both sides, the thickness of this layer varied from 0.2 to 1 μm in order to identify the optimal amount of Al required to create an appropriate contact. A q-switched Nd:YVO4laser source, λ = 532 nm, was used to locally fire the aluminum through the thin a-Si:H(i)-layers to form the LFC. The effects of laser fluences were analyzed using a comprehensive morphological and electrical characterization.

Optimization of AlN thin layers on diamond substrates for high frequency SAW resonators

AlN/diamond heterostructures are very promising for high frequency surface acoustic wave (SAW) resonators. In their design, the thickness of the piezoelectric film is one of the key parameters. On the other hand, the film material quality and, hence, the device performance, also depend on that thickness. In this work, polished microcrystalline diamond substrates have been used to deposit AlN films by reactive sputtering, from 150 nm up to 3 μm thick. A high degree of the c-axis orientation has been obtained in all cases. SAW one port resonators at high frequency have been fabricated on these films with a proper combination of the film thickness and transducer size.

Optimización de la composición del hueco de fachada en materia de eficiencia energética. Propuesta de indicador como herramienta para el análisis integral del elemento acristalado = Energy performance optimization of window systems. Proposal of an indicator as a tool for an integrated analysis of glazing

La hipótesis de esta tesis es: "La optimización de la ventana considerando simultáneamente aspectos energéticos y aspectos relativos a la calidad ambiental interior (confort higrotérmico, lumínico y acústico) es compatible, siempre que se conozcan y consideren las sinergias existentes entre ellos desde las primeras fases de diseño". En la actualidad se desconocen las implicaciones de muchas de las decisiones tomadas en torno a la ventana; para que su eficiencia en relación a todos los aspectos mencionados pueda hacerse efectiva es necesaria una herramienta que aporte más información de la actualmente disponible en el proceso de diseño, permitiendo así la optimización integral, en función de las circunstancias específicas de cada proyecto. En la fase inicial de esta investigación se realiza un primer acercamiento al tema, a través del estado del arte de la ventana; analizando la normativa existente, los componentes, las prestaciones, los elementos experimentales y la investigación. Se observa que, en ocasiones, altos requisitos de eficiencia energética pueden suponer una disminución de las prestaciones del sistema en relación con la calidad ambiental interior, por lo que surge el interés por integrar al análisis energético aspectos relativos a la calidad ambiental interior, como son las prestaciones lumínicas y acústicas y la renovación de aire. En este punto se detecta la necesidad de realizar un estudio integral que incorpore los distintos aspectos y evaluar las sinergias que se dan entre las distintas prestaciones que cumple la ventana. Además, del análisis de las soluciones innovadoras y experimentales se observa la dificultad de determinar en qué medida dichas soluciones son eficientes, ya que son soluciones complejas, no caracterizadas y que no están incorporadas en las metodologías de cálculo o en las bases de datos de los programas de simulación. Por lo tanto, se plantea una segunda necesidad, generar una metodología experimental para llevar a cabo la caracterización y el análisis de la eficiencia de sistemas innovadores. Para abordar esta doble necesidad se plantea la optimización mediante una evaluación del elemento acristalado que integre la eficiencia energética y la calidad ambiental interior, combinando la investigación teórica y la investigación experimental. En el ámbito teórico, se realizan simulaciones, cálculos y recopilación de información de distintas tipologías de hueco, en relación con cada prestación de forma independiente (acústica, iluminación, ventilación). A pesar de haber partido con un enfoque integrador, resulta difícil esa integración detectándose una carencia de herramientas disponible. En el ámbito experimental se desarrolla una metodología para la evaluación del rendimiento y de aspectos ambientales de aplicación a elementos innovadores de difícil valoración mediante la metodología teórica. Esta evaluación consiste en el análisis comparativo experimental entre el elemento innovador y un elemento estándar; para llevar a cabo este análisis se han diseñado dos espacios iguales, que denominamos módulos de experimentación, en los que se han incorporado los dos sistemas; estos espacios se han monitorizado, obteniéndose datos de consumo, temperatura, iluminancia y humedad relativa. Se ha realizado una medición durante un periodo de nueve meses y se han analizado y comparado los resultados, obteniendo así el comportamiento real del sistema. Tras el análisis teórico y el experimental, y como consecuencia de esa necesidad de integrar el conocimiento existente se propone una herramienta de evaluación integral del elemento acristalado. El desarrollo de esta herramienta se realiza en base al procedimiento de diagnóstico de calidad ambiental interior (CAI) de acuerdo con la norma UNE 171330 “Calidad ambiental en interiores”, incorporando el factor de eficiencia energética. De la primera parte del proceso, la parte teórica y el estado del arte, se obtendrán los parámetros que son determinantes y los valores de referencia de dichos parámetros. En base a los parámetros relevantes obtenidos se da forma a la herramienta, que consiste en un indicador de producto para ventanas que integra todos los factores analizados y que se desarrolla según la Norma UNE 21929 “Sostenibilidad en construcción de edificios. Indicadores de sostenibilidad”. ABSTRACT The hypothesis of this thesis is: "The optimization of windows considering energy and indoor environmental quality issues simultaneously (hydrothermal comfort, lighting comfort, and acoustic comfort) is compatible, provided that the synergies between these issues are known and considered from the early stages of design ". The implications of many of the decisions made on this item are currently unclear. So that savings can be made, an effective tool is needed to provide more information during the design process than the currently available, thus enabling optimization of the system according to the specific circumstances of each project. The initial phase deals with the study from an energy efficiency point of view, performing a qualitative and quantitative analysis of commercial, innovative and experimental windows. It is observed that sometimes, high-energy efficiency requirements may mean a reduction in the system's performance in relation to user comfort and health, that's why there is an interest in performing an integrated analysis of indoor environment aspects and energy efficiency. At this point a need for a comprehensive study incorporating the different aspects is detected, to evaluate the synergies that exist between the various benefits that meet the window. Moreover, from the analysis of experimental and innovative windows, a difficulty in establishing to what extent these solutions are efficient is observed; therefore, there is a need to generate a methodology for performing the analysis of the efficiency of the systems. Therefore, a second need arises, to generate an experimental methodology to perform characterization and analysis of the efficiency of innovative systems. To address this dual need, the optimization of windows by an integrated evaluation arises, considering energy efficiency and indoor environmental quality, combining theoretical and experimental research. In the theoretical field, simulations and calculations are performed; also information about the different aspects of indoor environment (acoustics, lighting, ventilation) is gathered independently. Despite having started with an integrative approach, this integration is difficult detecting lack available tools. In the experimental field, a methodology for evaluating energy efficiency and indoor environment quality is developed, to be implemented in innovative elements which are difficult to evaluate using a theoretical methodology This evaluation is an experimental comparative analysis between an innovative element and a standard element. To carry out this analysis, two equal spaces, called experimental cells, have been designed. These cells have been monitored, obtaining consumption, temperature, luminance and relative humidity data. Measurement has been performed during nine months and results have been analyzed and compared, obtaining results of actual system behavior. To advance this optimization, windows have been studied from the point of view of energy performance and performance in relation to user comfort and health: thermal comfort, acoustic comfort, lighting comfort and air quality; proposing the development of a methodology for an integrated analysis including energy efficiency and indoor environment quality. After theoretical and experimental analysis and as a result of the need to integrate existing knowledge, a comprehensive evaluation procedure for windows is proposed. This evaluation procedure is developed according to the UNE 171330 "Indoor Environmental Quality", also incorporating energy efficiency and cost as factors to evaluate. From the first part of the research process, outstanding parameters are chosen and reference values of these parameters are set. Finally, based on the parameters obtained, an indicator is proposed as windows product indicator. The indicator integrates all factors analyzed and is developed according to ISO 21929-1:2011"Sustainability in building construction. Sustainability indicators. Part 1: Framework for the development of indicators and a core set of indicators for buildings".

Offshore remote sensing of the ocean by stereo vision systems

In recent years, remote sensing imaging systems for the measurement of oceanic sea states have attracted renovated attention. Imaging technology is economical, non-invasive and enables a better understanding of the space-time dynamics of ocean waves over an area rather than at selected point locations of previous monitoring methods (buoys, wave gauges, etc.). We present recent progress in space-time measurement of ocean waves using stereo vision systems on offshore platforms, which focus on sea states with wavelengths in the range of 0.01 m to 1 m. Both traditional disparity-based systems and modern elevation-based ones are presented in a variational optimization framework: the main idea is to pose the stereoscopic reconstruction problem of the surface of the ocean in a variational setting and design an energy functional whose minimizer is the desired temporal sequence of wave heights. The functional combines photometric observations as well as spatial and temporal smoothness priors. Disparity methods estimate the disparity between images as an intermediate step toward retrieving the depth of the waves with respect to the cameras, whereas elevation methods estimate the ocean surface displacements directly in 3-D space. Both techniques are used to measure ocean waves from real data collected at offshore platforms in the Black Sea (Crimean Peninsula, Ukraine) and the Northern Adriatic Sea (Venice coast, Italy). Then, the statistical and spectral properties of the resulting observed waves are analyzed. We show the advantages and disadvantages of the presented stereo vision systems and discuss future lines of research to improve their performance in critical issues such as the robustness of the camera calibration in spite of undesired variations of the camera parameters or the processing time that it takes to retrieve ocean wave measurements from the stereo videos, which are very large datasets that need to be processed efficiently to be of practical usage. Multiresolution and short-time approaches would improve efficiency and scalability of the techniques so that wave displacements are obtained in feasible times.