Hybrid density functional study of small Rh-n (n=2-15) clusters

The physical properties of small rhodium clusters, Rh-n, have been in debate due to the shortcomings of density functional theory (DFT). To help in the solution of those problems, we obtained a set of putative lowest energy structures for small Rh-n (n = 2-15) clusters employing hybrid-DFT and the generalized gradient approximation (GGA). For n = 2-6, both hybrid and GGA functionals yield similar ground-state structures (compact), however, hybrid favors compact structures for n = 7-15, while GGA favors open structures based on simple cubic motifs. Thus, experimental results are crucial to indicate the correct ground-state structures, however, we found that a unique set of structures (compact or open) is unable to explain all available experimental data. For example, the GGA structures (open) yield total magnetic moments in excellent agreement with experimental data, while hybrid structures (compact) have larger magnetic moments compared with experiments due to the increased localization of the 4d states. Thus, we would conclude that GGA provides a better description of the Rh-n clusters, however, a recent experimental-theoretical study [ Harding et al., J. Chem. Phys. 133, 214304 (2010)] found that only compact structures are able to explain experimental vibrational data, while open structures cannot. Therefore, it indicates that the study of Rh-n clusters is a challenging problem and further experimental studies are required to help in the solution of this conundrum, as well as a better description of the exchange and correlation effects on the Rh n clusters using theoretical methods such as the quantum Monte Carlo method.

Astrobiology in Brazil: early history and perspectives

This review reports the Brazilian history in astrobiology, as well as the first delineation of a vision of the future development of the field in the country, exploring its abundant biodiversity, highly capable human resources and state-of-the-art facilities, reflecting the last few years of stable governmental investments in science, technology and education, all conditions providing good perspectives on continued and steadily growing funding for astrobiology-related research. Brazil is growing steadily and fast in terms of its worldwide economic power, an effect being reflected in different areas of the Brazilian society, including industry, technology, education, social care and scientific production. In the field of astrobiology, the country has had some important landmarks, more intensely after the First Brazilian Workshop on Astrobiology in 2006. The history of astrobiology in Brazil, however, is not so recent and had its first occurrence in 1958. Since then, researchers carried out many individual initiatives across the country in astrobiology-related fields, resulting in an ever growing and expressive scientific production. The number of publications, including articles and theses, has particularly increased in the last decade, but still counting with the effort of researchers working individually. That scenario started to change in 2009, when a formal group of Brazilian researchers working with astrobiology was organized, aiming at congregating the scientific community interested in the subject and to promote the necessary interactions to achieve a multidisciplinary work, receiving facilities and funding from the University de Sao Paulo and other funding agencies. Received 29 February 2012, accepted 17 May 2012, first published online 18 July 2012

An evaluation of dosimetric characteristics of MAGIC gel modified by adding formaldehyde (MAGIC-f)

Purpose: To evaluate the dosimetric characteristics of a new formulation of MAGIC gel, called MAGIC-f, which contains the addition of 3.3% formaldehyde, resulting in a gel with increased thermal stability. Methods: MAGIC-f gel was prepared and stored in hermetically sealed plastic containers. After irradiation, magnetic resonance images (MRI) were acquired to evaluate dose and dose distribution. Dosimetric characterization was performed by means of depth dose measurements, dose response sensitivity and linearity, temporal stability, energy and dose rate dependence, dose integration using sequential beams, temperature influence during MRI acquisition and dose distribution integrity. Results: MAGIC-f depth dose measurements are compatible with the dosimetric table data within +/- 4% uncertainty. The dosimeter's R-2 response varies linearly with dose at least from 0 to 6 Gy. The time-course of the sensitivity of the dosimeter following irradiation, indicated stabilization after 2 weeks. The dosimeter's response to irradiation was altered by 6% when increasing the energy from cobalt beams to 10 MV beams. The dose rate dependence of this new formulation of gel dosimeter is small: less than 2.5% for a variation from 200 to 500 cGy/min, and the dependence with the fractionation scheme is about 50% smaller than for standard MAGIC gel, The dependence on scanning temperature was also verified, and the integrity of the dose distribution was confirmed for a period of 90 days. Conclusions: The results demonstrate the applicability of this new dosimeter in tridimensional dose distribution measurements. (C) 2012 Elsevier Ltd. All rights reserved.

A comparative thermoluminescence and electron spin resonance study of synthetic carbonated A-type hydroxyapatite

Intensity of the 150 degrees C thermoluminescence peak of beta-irradiated carbonated synthetic A-type hydroxyapatite is approximately 12 times higher than that of the noncarbonated material. Deconvolution of the glow curve showed that this peak is a result of a trap distribution. An attempt was made to relate this thermoluminescence peak enhanced by carbonation with the ESR signal of the CO2- radical in natural or synthetic hydroxyapatite. (C) 2011 Elsevier Ltd. All rights reserved.

TL dating of pottery fragments from four archaeological sites in Taquari Valley, Brazil

Sixty-three pottery fragments from four archaeological sites, numbered RST110, RST101, RST114 and RST114, in the Taquari Valley, vicinity of the city of Lajeado, Rio Grande do Sul state, southern Brazil, have been dated by the thermoluminescence method. Some of them from RST110 and RST101 are as old as 1400-1200 years, whereas those from RST114 and RST107 are younger than 800 years. This result indicates that RST101 and RST110 were peopled earlier than RST114 and RST107. The recent dates found are 302, 295 and 146 years and they are possible, since the first German immigrants who arrived in this region encountered Tupi-Guarani Indians still living there. One interesting result refers to the glow curves of quartz grains RST110, RST101 and RST114 that differ from the glow curves of RST107 quartz grains.

Modeling the gluon propagator in Landau gauge: Lattice estimates of pole masses and dimension-two condensates

We present an analytic description of numerical results for the Landau-gauge SU(2) gluon propagator D(p(2)), obtained from lattice simulations (in the scaling region) for the largest lattice sizes to date, in d = 2, 3 and 4 space-time dimensions. Fits to the gluon data in 3d and in 4d show very good agreement with the tree-level prediction of the refined Gribov-Zwanziger (RGZ) framework, supporting a massive behavior for D(p(2)) in the infrared limit. In particular, we investigate the propagator's pole structure and provide estimates of the dynamical mass scales that can be associated with dimension-two condensates in the theory. In the 2d case, fitting the data requires a noninteger power of the momentum p in the numerator of the expression for D(p(2)). In this case, an infinite-volume-limit extrapolation gives D(0) = 0. Our analysis suggests that this result is related to a particular symmetry in the complex-pole structure of the propagator and not to purely imaginary poles, as would be expected in the original Gribov-Zwanziger scenario.

Synthesis, characterization, optical absorption, luminescence and defect centres in Er3+ and Yb3+ co-doped MgAl2O4 phosphors

The Er3+-Yb3+ co-doped MgAl2O4 phosphor powders have been prepared by the combustion method. The phosphor powders are well characterized by X-ray diffraction (XRD) and energy dispersive (EDX) techniques. The absorption spectrum of Er3+/Er3+-Yb3+ doped/co-doped phosphor powder has been recorded in the UV-Vis-NIR region of the electro-magnetic spectrum. The evidence for indirect pumping under 980 nm excitation of Er3+ from Yb3+ was observed in the MgAl2O4 matrix material. Electron spin resonance (ESR) studies were carried out to identify the defect centres responsible for the thermally stimulated luminescence (TSL) process in MgAl2O4:Er3+ phosphor. Three defect centres were identified in irradiated phosphor by ESR measurements which were carried out at room temperature and these were assigned to an O- ion and F+ centres. O- ion (hole centre) appears to correlate with the low temperature TSL peak at 210 A degrees C and one of the F+ centres (electron centre) is related to the high temperature peak at 460 A degrees C.

The First Occurrence in the Fossil Record of an Aquatic Avian Twig-Nest with Phoenicopteriformes Eggs: Evolutionary Implications

Background: We describe the first occurrence in the fossil record of an aquatic avian twig-nest with five eggs in situ (Early Miocene Tudela Formation, Ebro Basin, Spain). Extensive outcrops of this formation reveal autochthonous avian osteological and oological fossils that represent a single taxon identified as a basal phoenicopterid. Although the eggshell structure is definitively phoenicopterid, the characteristics of both the nest and the eggs are similar to those of modern grebes. These observations allow us to address the origin of the disparities between the sister taxa Podicipedidae and Phoenicopteridae crown clades, and traces the evolution of the nesting and reproductive environments for phoenicopteriforms. Methodology/Principal Findings: Multi-disciplinary analyses performed on fossilized vegetation and eggshells from the eggs in the nest and its embedding sediments indicate that this new phoenicopterid thrived under a semi-arid climate in an oligohaline (seasonally mesohaline) shallow endorheic lacustine environment. High-end microcharacterizations including SEM, TEM, and EBSD techniques were pivotal to identifying these phoenicopterid eggshells. Anatomical comparisons of the fossil bones with those of Phoenicopteriformes and Podicipediformes crown clades and extinct palaelodids confirm that this avian fossil assemblage belongs to a new and basal phoenicopterid. Conclusions/Significance: Although the Podicipediformes-Phoenicopteriformes sister group relationship is now well supported, flamingos and grebes exhibit feeding, reproductive, and nesting strategies that diverge significantly. Our multi-disciplinary study is the first to reveal that the phoenicopteriform reproductive behaviour, nesting ecology and nest characteristics derived from grebe-like type strategies to reach the extremely specialized conditions observed in modern flamingo crown groups. Furthermore, our study enables us to map ecological and reproductive characters on the Phoenicopteriformes evolutionary lineage. Our results demonstrate that the nesting paleoenvironments of flamingos were closely linked to the unique ecology of this locality, which is a direct result of special climatic (high evaporitic regime) and geological (fault system) conditions.

DNA damage profiles induced by sunlight at different latitudes

Despite growing knowledge on the biological effects of ultraviolet (UV) radiation on human health and ecosystems, it is still difficult to predict the negative impacts of the increasing incidence of solar UV radiation in a scenario of global warming and climate changes. Hence, the development and application of DNA-based biological sensors to monitor the solar UV radiation under different environmental conditions is of increasing importance. With a mind to rendering a molecular view-point of the genotoxic impact of sunlight, field experiments were undertaken with a DNA-dosimeter system in parallel with physical photometry of solar UVB/UVA radiation, at various latitudes in South America. Onapplying biochemical and immunological approaches based on specific DNA-repair enzymes and antibodies, for evaluating sunlight-induced DNA damage profiles, it became clear that the genotoxic potential of sunlight does indeed vary according to latitude. Notwithstanding, while induction of oxidized DNA bases is directly dependent on an increase in latitude, the generation of 6-4PPs is inversely so, whereby the latter can be regarded as a biomolecular marker of UVB incidence. This molecular DNA lesion-pattern largely reflects the relative incidence of UVA and UVB energy at any specific latitude. Hereby is demonstrated the applicability of this DNA-based biosensor for additional, continuous field experiments, as a means of registering variations in the genotoxic impact of solar UV radiation. Environ. Mol. Mutagen. 2012. (c) 2012 Wiley Periodicals, Inc.

Synthesis and Characterization of Gold/Alanine Nanocomposites with Potential Properties for Medical Application as Radiation Sensors

Radiation dose assessment is essential for several medical treatments and diagnostic procedures. In this context, nanotechnology has been used in the development of improved radiation sensors, with higher sensitivity as well as smaller sizes and energy dependence. This paper deals with the synthesis and characterization of gold/alanine nanocomposites with varying mass percentage of gold, for application as radiation sensors. Alanine is an excellent stabilizing agent for gold nanoparticles because the size of the nanoparticles does not augment with increasing mass percentage of gold, as evidenced by UV-vis spectroscopy, dynamic light scattering, and transmission electron microscopy. X-ray diffraction patterns suggest that the alanine crystalline orientation undergoes alterations upon the addition of gold nanoparticles. Fourier transform infrared spectroscopy indicates that there is interaction between the gold nanoparticles and the amine group of the alanine molecules, which may be the reason for the enhanced stability of the nanocomposite. The application of the nanocomposites as radiation detectors was evaluated by the electron spin resonance technique. The sensitivity is improved almost 3 times in the case of the nanocomposite containing 3% (w/w) gold, so it can be easily tuned by changing the amount of gold nanoparticles in the nanocomposites, without the size of the nanoparticles influencing the radiation absorption. In conclusion, the featured properties, such as homogeneity, nanoparticle size stability, and enhanced sensitivity, make these nanocomposites potential candidates for the construction of small-sized radiation sensors with tunable sensitivity for application in several medical procedures.

Comparison of different dosimetric methods for red marrow absorbed dose calculation in thyroid cancer therapy

Several dosimetric methods have been proposed for estimating red marrow absorbed dose (RMAD) when radionuclide therapy is planned for differentiated thyroid cancer, although to date, there is no consensus as to whether dose calculation should be based on blood-activity concentration or not. Our purpose was to compare RMADs derived from methods that require collecting patients' blood samples versus those involving OLINDA/EXM software, thereby precluding this invasive procedure. This is a retrospective study that included 34 patients under treatment for metastatic thyroid disease. A deviation of 10 between RMADs was found, when comparing the doses from the most usual invasive dosimetric methods and those from OLINDA/EXM. No statistical difference between the methods was discovered, whereby the need for invasive procedures when calculating the dose is questioned. The use of OLINDA/EXM in clinical routine could possibly diminish data collection, thus giving rise to a simultaneous reduction in time and clinical costs, besides avoiding any kind of discomfort on the part of the patients involved.

Keratometry device for surgical support

Abstract Background High astigmatisms are usually induced during corneal suturing subsequent to tissue transplantation or any other surgery which involves corneal suturing. One of the reasons is that the procedure is intimately dependent on the surgeon's skill for suturing identical stitches. In order to evaluate the influence of the irregularity on suturing for the residual astigmatism, a prototype for ophthalmic surgical support has been developed. The final intention of this prototype is to be an evaluation tool for guided suture and as an outcome diminish the postoperative astigmatism. Methods The system consists of hand held ring with 36 infrared LEDs, that is to be projected onto the lachrymal film of the cornea. The image is reflected back through the optics of the ocular microscope and its distortion from the original circular shape is evaluated by developed software. It provides keratometric and circularity measurements during surgery in order to guide the surgeon for uniformity in suturing. Results The system is able to provide up to 23D of astigmatism (32D - 55D range) and is ± 0.25D accurate. It has been tested in 14 volunteer patients intraoperative and has been compared to a commercial keratometer Nidek Oculus Hand-held corneal topographer. The correlation factors are 0.92 for the astigmatism and 0.97 for the associated axis. Conclusion The system is potentially efficient for guiding the surgeon on uniformity of suturing, presenting preliminary data indicating an important decrease on the residual astigmatism, from an average of 8D - for patients not submitted to the prototype guidance - to 1.4D - for patients who have actually been submitted to the prototype guidance - after the first 24 hours post-surgery and in the subsequent weeks. It also indicates that the surgeon should achieve circularity greater or equal to 98% in order to avoid postoperative astigmatisms over 1D. Trial Registration Trial registration number: CAAE - 0212.0.004.000-09.

Droides submarinos, las nuevas fronteras de la exploración del océano. Premio RU Cool (Rutgers University) a la innovación tecnológica en oceanografía 2013

[ES] La Universidad de Rutgers y la Universidad de Las Palmas de Gran Canaria, a través de su Estación de Oceanografía Espacial SEAS Canarias que dirige el Dr. Antonio González Ramos, han colaborado en cinco proyectos de recogida de datos oceánicos desarrollados en el 2008 y el 2013. Estos proyectos son considerados hitos científicos al usar minisubmarinos no tripulados que han batido récords de distancia y tiempo en el agua nunca antes conseguidos. El Dr. González Ramos (Facultad de Ciencias del Mar) recibió el premio en una gala en esta universidad norteamericana, celebrada con motivo del 20 aniversario de su Instituto de Ciencias Marinas y Costeras (RU COOL). González Ramos desarrolló la herramienta Pinzon4D, un sistema de predicción que permite mostrar predicciones de las corrientes oceánicas de 0 a 1000 metros para el mismo día, así como una predicción de tres días, a través de la aplicación Google Earth. La novedad y utilidad de esta herramienta han hecho que se convierta en el protocolo del pilotaje para las dos misiones globales actuales. La herramienta Pinzon-4D se presentará como parte de la Challenger Mission en la próxima sesión plenaria de la Comisión Oceanográfica Internacional (UNESCO). El equipo de trabajo considera que el éxito de este tipo de proyectos radica en tres pilares: la innovación tecnológica, la cooperación internacional y la visibilidad de la información

Simulador virtual de técnicas de endoscopia rígida para formación sanitaria

[ES] En este proyecto se trata el proceso de análisis y desarrollo llevado a cabo con el objetivo de construir un prototipo funcional de simulador virtual de endoscopia rígida monocanal orientado a la histeroscopia. Para el desarrollo del prototipo se toma como base el entorno ESQUI, un entorno de simulación virtual médica de código libre. Este entorno provee una librería, basada a su vez en la conocida librería gráfica VTK(Visual ToolKit), cuyo propósito es poner a disposición del programador toda la algoritmia necesaria para construir una simulación médica virtual. En este proyecto, esta librería se depuró y amplió para mejorar el soporte a las técnicas de endoscopia rígida que se persiguen simular. Por otro lado se emplea el Simball 4D, un dispositivo de interfaz humana de la empresa G-coder Systems, para capturar la interacción del usuario emulando la morfología y dinámica de un endoscopio rígido. Todos estos elementos se conectan con una interfaz gráfica sencilla, intuitiva y práctica soportada por wxWidgets y utilizando Python como lenguaje de scripting. Finalmente, se analiza el prototipo resultante y se proponen una serie de líneas futuras de cara a la aplicación didáctica del mismo, tanto en relación a los objetivos conceptuales del prototipo como a los aspectos específicos del entorno ESQUI.

Applications of High Speed Configurable Logic Devices in Modern Particle Physics Experiments

Several activities were conducted during my PhD activity. For the NEMO experiment a collaboration between the INFN/University groups of Catania and Bologna led to the development and production of a mixed signal acquisition board for the Nemo Km3 telescope. The research concerned the feasibility study for a different acquisition technique quite far from that adopted in the NEMO Phase 1 telescope. The DAQ board that we realized exploits the LIRA06 front-end chip for the analog acquisition of anodic an dynodic sources of a PMT (Photo-Multiplier Tube). The low-power analog acquisition allows to sample contemporaneously multiple channels of the PMT at different gain factors in order to increase the signal response linearity over a wider dynamic range. Also the auto triggering and self-event-classification features help to improve the acquisition performance and the knowledge on the neutrino event. A fully functional interface towards the first level data concentrator, the Floor Control Module, has been integrated as well on the board, and a specific firmware has been realized to comply with the present communication protocols. This stage of the project foresees the use of an FPGA, a high speed configurable device, to provide the board with a flexible digital logic control core. After the validation of the whole front-end architecture this feature would be probably integrated in a common mixed-signal ASIC (Application Specific Integrated Circuit). The volatile nature of the configuration memory of the FPGA implied the integration of a flash ISP (In System Programming) memory and a smart architecture for a safe remote reconfiguration of it. All the integrated features of the board have been tested. At the Catania laboratory the behavior of the LIRA chip has been investigated in the digital environment of the DAQ board and we succeeded in driving the acquisition with the FPGA. The PMT pulses generated with an arbitrary waveform generator were correctly triggered and acquired by the analog chip, and successively they were digitized by the on board ADC under the supervision of the FPGA. For the communication towards the data concentrator a test bench has been realized in Bologna where, thanks to a lending of the Roma University and INFN, a full readout chain equivalent to that present in the NEMO phase-1 was installed. These tests showed a good behavior of the digital electronic that was able to receive and to execute command imparted by the PC console and to answer back with a reply. The remotely configurable logic behaved well too and demonstrated, at least in principle, the validity of this technique. A new prototype board is now under development at the Catania laboratory as an evolution of the one described above. This board is going to be deployed within the NEMO Phase-2 tower in one of its floors dedicated to new front-end proposals. This board will integrate a new analog acquisition chip called SAS (Smart Auto-triggering Sampler) introducing thus a new analog front-end but inheriting most of the digital logic present in the current DAQ board discussed in this thesis. For what concern the activity on high-resolution vertex detectors, I worked within the SLIM5 collaboration for the characterization of a MAPS (Monolithic Active Pixel Sensor) device called APSEL-4D. The mentioned chip is a matrix of 4096 active pixel sensors with deep N-well implantations meant for charge collection and to shield the analog electronics from digital noise. The chip integrates the full-custom sensors matrix and the sparsifification/readout logic realized with standard-cells in STM CMOS technology 130 nm. For the chip characterization a test-beam has been set up on the 12 GeV PS (Proton Synchrotron) line facility at CERN of Geneva (CH). The collaboration prepared a silicon strip telescope and a DAQ system (hardware and software) for data acquisition and control of the telescope that allowed to store about 90 million events in 7 equivalent days of live-time of the beam. My activities concerned basically the realization of a firmware interface towards and from the MAPS chip in order to integrate it on the general DAQ system. Thereafter I worked on the DAQ software to implement on it a proper Slow Control interface of the APSEL4D. Several APSEL4D chips with different thinning have been tested during the test beam. Those with 100 and 300 um presented an overall efficiency of about 90% imparting a threshold of 450 electrons. The test-beam allowed to estimate also the resolution of the pixel sensor providing good results consistent with the pitch/sqrt(12) formula. The MAPS intrinsic resolution has been extracted from the width of the residual plot taking into account the multiple scattering effect.