Fast and accurate numerical solutions in some problems of particle and radiation transport: synthetic acceleration for the method of short characteristics, Doppler-broadened scattering kernel, remote sensing of the cryosphere

The aim of this work is to present various aspects of numerical simulation of particle and radiation transport for industrial and environmental protection applications, to enable the analysis of complex physical processes in a fast, reliable, and efficient way. In the first part we deal with speed-up of numerical simulation of neutron transport for nuclear reactor core analysis. The convergence properties of the source iteration scheme of the Method of Characteristics applied to be heterogeneous structured geometries has been enhanced by means of Boundary Projection Acceleration, enabling the study of 2D and 3D geometries with transport theory without spatial homogenization. The computational performances have been verified with the C5G7 2D and 3D benchmarks, showing a sensible reduction of iterations and CPU time. The second part is devoted to the study of temperature-dependent elastic scattering of neutrons for heavy isotopes near to the thermal zone. A numerical computation of the Doppler convolution of the elastic scattering kernel based on the gas model is presented, for a general energy dependent cross section and scattering law in the center of mass system. The range of integration has been optimized employing a numerical cutoff, allowing a faster numerical evaluation of the convolution integral. Legendre moments of the transfer kernel are subsequently obtained by direct quadrature and a numerical analysis of the convergence is presented. In the third part we focus our attention to remote sensing applications of radiative transfer employed to investigate the Earth's cryosphere. The photon transport equation is applied to simulate reflectivity of glaciers varying the age of the layer of snow or ice, its thickness, the presence or not other underlying layers, the degree of dust included in the snow, creating a framework able to decipher spectral signals collected by orbiting detectors.

Main characteristics of the emission from elliptical galaxies

Elliptical galaxies are one of the most characteristic objects we can find in the sky. In order to unveil their properties, such as their structure or chemical composition, one must study their spectral emission. In fact they seem to behave rather differently when observed with different eyes. This is because their light is mainly brought by two different components: optical radiation arises from its stars, while the X emission is primarly due to a halo of extremely hot gas in which ellipticals seem to be embedded. After a brief classification, the two main processes linked to these phenomena will be described, together with the informations we can collect thanks to them. Eventually, we will take a quick look at the other regions of the electromagnetic spectrum.

Nanoscale switching characteristics of nearly tetragonal BiFeO3 thin films

We have investigated the nanoscale switching properties of strain-engineered BiFeO(3) thin films deposited on LaAlO(3) substrates using a combination of scanning probe techniques. Polarized Raman spectral analysis indicates that the nearly tetragonal films have monoclinic (Cc) rather than P4mm tetragonal symmetry. Through local switching-spectroscopy measurements and piezoresponse force microscopy, we provide clear evidence of ferroelectric switching of the tetragonal phase, but the polarization direction, and therefore its switching, deviates strongly from the expected (001) tetragonal axis. We also demonstrate a large and reversible, electrically driven structural phase transition from the tetragonal to the rhombohedral polymorph in this material, which is promising for a plethora of applications.

Quality evaluation of tandem mass spectral libraries

Tandem mass spectral libraries are gaining more and more importance for the identification of unknowns in different fields of research, including metabolomics, forensics, toxicology, and environmental analysis. Particularly, the recent invention of reliable, robust, and transferable libraries has increased the general acceptance of these tools. Herein, we report on results obtained from thorough evaluation of the match reliabilities of two tandem mass spectral libraries: the MSforID library established by the Oberacher group in Innsbruck and the Weinmann library established by the Weinmann group in Freiburg. Three different experiments were performed: (1) Spectra of the libraries were searched against their corresponding library after excluding either this single compound-specific spectrum or all compound-specific spectra prior to searching; (2) the libraries were searched against each other using either library as reference set or sample set; (3) spectra acquired on different mass spectrometric instruments were matched to both libraries. Almost 13,000 tandem mass spectra were included in this study. The MSforID search algorithm was used for spectral matching. Statistical evaluation of the library search results revealed that principally both libraries enable the sensitive and specific identification of compounds. Due to higher mass accuracy of the QqTOF compared with the QTrap instrument, matches to the MSforID library were more reliable when comparing spectra with both libraries. Furthermore, only the MSforID library was shown to be efficiently transferable to different kinds of tandem mass spectrometers, including "tandem-in-time" instruments; this is due to the coverage of a large range of different collision energy settings-including the very low range-which is an outstanding characteristics of the MSforID library.

Testing an alternative search algorithm for compound identification with the 'Wiley Registry of Tandem Mass Spectral Data. MSforID'

A tandem mass spectral database system consists of a library of reference spectra and a search program. State-of-the-art search programs show a high tolerance for variability in compound-specific fragmentation patterns produced by collision-induced decomposition and enable sensitive and specific 'identity search'. In this communication, performance characteristics of two search algorithms combined with the 'Wiley Registry of Tandem Mass Spectral Data, MSforID' (Wiley Registry MSMS, John Wiley and Sons, Hoboken, NJ, USA) were evaluated. The search algorithms tested were the MSMS search algorithm implemented in the NIST MS Search program 2.0g (NIST, Gaithersburg, MD, USA) and the MSforID algorithm (John Wiley and Sons, Hoboken, NJ, USA). Sample spectra were acquired on different instruments and, thus, covered a broad range of possible experimental conditions or were generated in silico. For each algorithm, more than 30,000 matches were performed. Statistical evaluation of the library search results revealed that principally both search algorithms can be combined with the Wiley Registry MSMS to create a reliable identification tool. It appears, however, that a higher degree of spectral similarity is necessary to obtain a correct match with the NIST MS Search program. This characteristic of the NIST MS Search program has a positive effect on specificity as it helps to avoid false positive matches (type I errors), but reduces sensitivity. Thus, particularly with sample spectra acquired on instruments differing in their Setup from tandem-in-space type fragmentation, a comparably higher number of false negative matches (type II errors) were observed by searching the Wiley Registry MSMS.

(Table 1) White ice and melt pond characteristics in Darnley and Franklin Bay, Canada

Melt pond covered sea ice is a ubiquitous feature of the summertime Arctic Ocean when meltwater collects in lower-lying areas of ice surfaces. Horizontal transects were conducted during June 2008 above and below landfast sea ice with melt ponds to characterize surface and bottom topography together with variations in transmitted spectral irradiance. We captured a rapid progression from a highly flooded sea ice surface with lateral drainage toward flaws and seal breathing holes to the formation of distinct melt ponds with steep edges. As the mass of the ice cover decreased due to meltwater drainage and rose upward with respect to the seawater level, the high-scattering properties of ice above the water level (i.e., white ice) were continuously regenerated, while pond waters remained transparent compared to underlying ice. The relatively stable albedos observed throughout the study, even as ice thickness decreased, were directly related to these surface processes. Transmission through the ice cover of incident irradiance in the 400-700 nm wave band ranged from 38% to 67% and from 5% to 16% beneath ponded and white ice, respectively. Our results show that this transmission varied not only as a function of surface type (melt ponds or white ice) areal coverage but also in relation to ice thickness and proximity to other surface types through the influence of horizontal spreading of light. Thus, in contrast to albedo, this implies that regional transmittance estimates need to consider melt pond size and shape distributions and variations in optical properties and thickness of the ice cover.

Absorption characteristics, major elements and chl a content of samples from Pond 19 at Zackenberg, NE Greenland

1. Shallow arctic lakes and ponds have simple and short food webs, but large uncertainties remain about benthic-pelagic links in these systems. We tested whether organic matter of benthic origin supports zooplankton biomass in a pond in NE Greenland, using stable isotope analysis of carbon and nitrogen in the pond itself and in a 13C-enrichment enclosure experiment. In the latter, we manipulated the carbon isotope signature of benthic algae to enhance its isotopic discrimination from other potential food sources for zooplankton. 2. The cladoceran Daphnia middendorffiana responded to the 13C-enrichment of benthic mats with progressively increasing d13C values, suggesting benthic feeding. Stable isotope analysis also pointed towards a negligible contribution of terrestrial carbon to the diet of D. middendorffiana. This agreed with the apparent dominance of autochthonous dissolved organic matter in the pond revealed by analysis of coloured dissolved organic matter. 3. Daily net production by phytoplankton in the pond (18 mg C/m**2/day) could satisfy only up to half of the calculated minimum energy requirements of D. middendorffiana (35 mg C/m**2/day), whereas benthic primary production alone (145 mg C/m**2/day) was more than sufficient. 4. Our findings highlight benthic primary production as a major dietary source for D. middendorffiana in this system and suggest that benthic organic matter may play a key role in sustaining pelagic secondary production in such nutrient-limited high arctic ponds.

Physical properties, velocity and attenuation characteristics, and mineralogy of gabbros from ODP Hole 176-735B

Laboratory compressional wave (Vp) and shear wave (Vs) velocities were measured as a function of confining pressure for the gabbros from Hole 735B and compared to results from Leg 118. The upper 500 m of the hole has a Vp mean value of 6895 m/s measured at 200 MPa, and at 500 meters below seafloor (mbsf), Vp measurements show a mean value of 7036 m/s. Vs mean values in the same intervals are 3840 m/s and 3857 m/s, respectively. The mean Vp and Vs values obtained from log data in the upper 600 m are 6520 and 3518 m/s, respectively. These results show a general increase in velocity with depth and the velocity gradients estimate an upper mantle depth of 3.32 km. This value agrees with previous work based on dredged samples and inversion of rare element concentrations in basalts dredged from the conjugate site to the north of the Atlantis Bank. Laboratory measurements show Vp anisotropy ranging between 0.4% and 8.8%, with the majority of the samples having values less than 3.8%. Measurements of velocity anisotropy seem to be associated with zones of high crystal-plastic deformation with predominant preferred mineral orientations of plagioclase, amphiboles, and pyroxenes. These findings are consistent with results on gabbros from the Hess Deep area and suggest that plastic deformation may play an important role in the seismic properties of the lower oceanic crust. In contrast to ophiolite studies, many of the olivine gabbros show a small degree of anisotropy. Log derived Vs anisotropy shows an average of 5.8% for the upper 600 m of Hole 735B and tends to decrease with depth where the overburden pressure and the age of the crustal section suggests closure of cracks and infilling of fractures by alteration minerals. Overall the results indicate that the average shear wave splitting in Hole 735B might be influenced by preferred structural orientations and the average value of shear wave splitting may not be a maximum because structural dips are <90°. The maximum fast-wave orientation values could be influenced by structural features striking slightly oblique to this orientation or by near-field stress concentrations. However, flexural wave dispersion analyses have not been performed to confirm this hypothesis or to indicate to what extent the near-field stresses may be influencing shear wave propagation. Acoustic impedance contrasts calculated from laboratory and logging data were used to generate synthetic seismograms that aid in the interpretation of reflection profiles. Several prominent reflections produced by these calculations suggest that Fe-Ti oxides and shear zones may contribute to the reflective nature of the lower oceanic crust. Laboratory velocity attenuation (Q) measurements from below 500 m have a mean value of 35.1, which is consistent with previous vertical seismic profile (VSP) and laboratory measurements on the upper 500 m.

Detection and Differentiation of Intraretinal Hemorrhage in Spectral Domain Optical Coherence Tomography.

PURPOSE The purpose of this study was to classify and detect intraretinal hemorrhage (IRH) in spectral domain optical coherence tomography (SD-OCT). METHODS Initially the presentation of IRH in BRVO-patients in SD-OCT was described by one reader comparing color-fundus (CF) and SD-OCT using dedicated software. Based on these established characteristics, the presence and the severity of IRH in SD-OCT and CF were assessed by two other masked readers and the inter-device and the inter-observer agreement were evaluated. Further the area of IRH was compared. RESULTS About 895 single B-scans of 24 eyes were analyzed. About 61% of SD-OCT scans and 46% of the CF-images were graded for the presence of IRH (concordance: 73%, inter-device agreement: k = 0.5). However, subdivided into previously established severity levels of dense (CF: 21.3% versus SD-OCT: 34.7%, k = 0.2), flame-like (CF: 15.5% versus SD-OCT: 45.5%, k = 0.3), and dot-like (CF: 32% versus SD-OCT: 24.4%, k = 0.2) IRH, the inter-device agreement was weak. The inter-observer agreement was strong with k = 0.9 for SD-OCT and k = 0.8 for CF. The mean area of IRH detected on SD-OCT was significantly greater than on CF (SD-OCT: 11.5 ± 4.3 mm(2) versus CF: 8.1 ± 5.5 mm(2), p = 0.008). CONCLUSIONS IRH seems to be detectable on SD-OCT; however, the previously established severity grading agreed weakly with that assessed by CF.

Horizontal to vertical spectral ratio measurements in Port-au-Prince (Haiti) area damaged by the 2010 Haiti earthquake

In order to evaluate ground shaking characteristics due to surface soil layers in the urban area of Port-au-Prince, short-period ambient noise observation has been performed approximately in a 500x500m grid. The HVSR method was applied to this set of 36 ambient noise measurement points to determine a distribution map of soil predominant periods. This map reveals a general increasing trend in the period values, from the Miocene conglomerates in the northern and southern parts of the town to the central and western zones formed of Pleistocene and Holocene alluvial deposits respectively, where the shallow geological materials that cover the basement increase in thickness. Shorter predominant periods (less than 0.3 s) were found in mountainous and neighbouring zones, where the thickness of sediments is smaller whereas longer periods (greater than 0.5 s) appear in Holocene alluvial fans, where the thickness of sediments is larger. The shallow shear-wave velocity structure have been estimated by means of inversion of Rayleigh wave dispersion data obtained from vertical-component array records of ambient noise. The measurements were carried out at one open space located in Holocene alluvial deposits, using 3 regular pentagonal arrays with 5, 10 and 20m respectively. Reliable dispersion curves were retrieved for frequencies between 4.0 and 14 Hz, with phase velocity values ranging from 420m/s down to 270 m/s. Finally, the average shear-wave velocity of the upper 30 m (VS30) was inverted for characterization of this geological unit.

A discrete spectral model for intermediate crack debonding in FRP-strengthened RC beams

One of the common failure modes of reinforced concrete (RC) beams strengthened in flexure with a bonded fibre-reinforced polymer (FRP) is intermediate crack (IC) debonding, which is originated at a critical section in the vicinity of flexural cracks and propagates to a plate end. Despite considerable research over the last years, few reliable and simplified IC debonding strength models have been developed. This paper firstly presents a one-dimensional model based on the discrete crack approach for concrete and the spectral element method for the numerical simulation of the IC debonding process. The progressive formation of flexural cracks and subsequent concrete-FRP interfacial debonding is formulated by the introduction of a new element able to represent both phenomena simultaneously without perturbing the numerical procedure. Furthermore, with the proposed model, high frequency dynamic response for these kinds of structures can also be obtained in a very simple and non-expensive way, which makes this procedure very useful as a tool for diagnoses and detection of debonding in its initial stage by monitoring the change in local dynamic characteristics.

Beam Spectral Element with FRP Debonding

The behaviour of the interface between the FRP and the concrete is the key factor controlling debonding failures in FRP-strengthened RC structures. This defect can cause reductions in static strength, structural integrity and the change in the dynamic behavior of the structure. The adverse effect on the dynamic behavior of the defects can be utilized as an effective means for identifying and assessing both the location and size of debonding at its earliest stages. The presence of debonding changes the structural dynamic characteristics and might be traced in modal parameters, dynamic strain and wave patterns etc. Detection of minor local defects, as those origin of a future debonding, requires working at high frequencies so that the wavelength of the excited is small and sensitive enough to detect local damage. The development of a spectral element method gives a large potential in high-frequency structural modeling. In contrast to the conventional finite element, since inertial properties are modeled exactly few elements are necessary to capture very accurate solutions at the highest frequencies in large regions. A wide variety of spectral elements have been developed for structural members over finite and semi-infinite regions. The objective of this paper is to develop a Spectral Finite Element Model to efficiently capture the behavior of intermediate debonding of a FRP strengthened RC beam during wave-based diagnostics.

A simplified spectral approachfor impedance-based damage identification of frp-strengthened rc beams

Hoy en día, el refuerzo y reparación de estructuras de hormigón armado mediante el pegado de bandas de polímeros reforzados con fibras (FRP) se emplea cada vez con más frecuencia a causa de sus numerosas ventajas. Sin embargo, las vigas reforzadas con esta técnica pueden experimentar un modo de fallo frágil a causa del despegue repentino de la banda de FRP a partir de una fisura intermedia. A pesar de su importancia, el número de trabajos que abordan el estudio de este mecanismo de fallo y su monitorización es muy limitado. Por ello, el desarrollo de metodologías capaces de monitorizar a largo plazo la adherencia de este refuerzo a las estructuras de hormigón e identificar cuándo se inicia el despegue de la banda constituyen un importante desafío a abordar. El principal objetivo de esta tesis es la implementación de una metodología fiable y efectiva, capaz de detectar el despegue de una banda de FRP en una viga de hormigón armado a partir de una fisura intermedia. Para alcanzar este objetivo se ha implementado un procedimiento de calibración numérica a partir de ensayos experimentales. Para ello, en primer lugar, se ha desarrollado un modelo numérico unidimensional simple y no costoso representativo del comportamiento de este tipo vigas de hormigón reforzadas con FRP, basado en un modelo de fisura discreta para el hormigón y el método de elementos espectrales. La formación progresiva de fisuras a flexion y el consiguiente despegue en la interface entre el hormigón y el FRP se formulan mediante la introducción de un nuevo elemento capaz de representar ambos fenómenos simultáneamente sin afectar al procedimiento numérico. Además, con el modelo propuesto, se puede obtener de una forma sencilla la respuesta dinámica en altas frecuencias de este tipo de estructuras, lo cual puede hacer muy útil su uso como herramienta de diagnosis y detección del despegue en su fase inicial mediante una monitorización de la variación de las características dinámicas locales de la estructura. Un método de evaluación no destructivo muy prometedor para la monitorización local de las estructuras es el método de la impedancia usando sensores-actuadores piezoeléctricos (PZT). La impedancia eléctrica de los sensores PZT se puede relacionar con la impedancia mecánica de las estructuras donde se encuentran adheridos Ya que la impedancia mecánica de una estructura se verá afectada por su deterioro, se pueden implementar indicadores de daño mediante una comparación del espectro de admitancia (inversa de la impedancia) a lo largo de distintas etapas durante el periodo de servicio de una estructura. Cualquier cambio en el espectro se podría interpretar como una variación en la integridad de la estructura. La impedancia eléctrica se mide a altas frecuencias con lo cual esta metodología debería ser muy sensible a la detección de estados de daño incipiente local, tal como se desea en la aplicación de este trabajo. Se ha implementado un elemento espectral PZT-FRP como extensión del modelo previamente desarrollado, con el objetivo de poder calcular numéricamente la impedancia eléctrica de sensores PZT adheridos a bandas de FRP sobre una viga de hormigón armado. El modelo, combinado con medidas experimentales captadas mediante sensores PZT, se implementa en el marco de una metodología de calibración de modelos para detectar cuantitativamente el despegue en la interfase entre una banda de FRP y una viga de hormigón. El procedimiento de optimización se resuelve empleando el método del enjambre cooperativo con un algoritmo bagging. Los resultados muestran una gran aproximación en la estimación del daño para el problema propuesto. Adicionalmente, se ha desarrollado también un método adaptativo para el mallado de elementos espectrales con el objetivo de localizar las zonas dañadas a partir de los resultados experimentales, el cual contribuye a aumentar la robustez y efectividad del método propuesto a la hora de identificar daños incipientes en su aparición inicial. Finalmente, se ha llevado a cabo un procedimiento de optimización multi-objetivo para detectar el despegue inicial en una viga de hormigón a escala real reforzada con FRP a partir de las impedancias captadas con una red de sensores PZT instrumentada a lo largo de la longitud de la viga. Cada sensor aporta los datos para definir cada una de las funciones objetivo que definen el procedimiento. Combinando el modelo previo de elementos espectrales con un algoritmo PSO multi-objetivo el procedimiento de detección de daño resultante proporciona resultados satisfactorios considerando la escala de la estructura y todas las incertidumbres características ligadas a este proceso. Los resultados obtenidos prueban la viabilidad y capacidad de los métodos antes mencionados y también su potencial en aplicaciones reales. Abstract Nowadays, the external bonding of fibre reinforced polymer (FRP) plates or sheets is increasingly used for the strengthening and retrofitting of reinforced concrete (RC) structures due to its numerous advantages. However, this kind of strengthening often leads to brittle failure modes being the most dominant failure mode the debonding induced by an intermediate crack (IC). In spite of its importance, the number of studies regarding the IC debonding mechanism and bond health monitoring is very limited. Methodologies able to monitor the long-term efficiency of bonding and successfully identify the initiation of FRP debonding constitute a challenge to be met. The main purpose of this thesisis the implementation of a reliable and effective methodology of damage identification able to detect intermediate crack debonding in FRP-strengthened RC beams. To achieve this goal, a model updating procedure based on numerical simulations and experimental tests has been implemented. For it, firstly, a simple and non-expensive one-dimensional model based on the discrete crack approach for concrete and the spectral element method has been developed. The progressive formation of flexural cracks and subsequent concrete-FRP interfacial debonding is formulated by the introduction of a new element able to represent both phenomena simultaneously without perturbing the numerical procedure. Furthermore, with the proposed model, high frequency dynamic response for these kinds of structures can also be obtained in a very simple and non-expensive way, which makes this procedure very useful as a tool for diagnoses and detection of debonding in its initial stage by monitoring the change in local dynamic characteristics. One very promising active non-destructive evaluation method for local monitoring is impedance-based structural health monitoring(SHM)using piezoelectric ceramic (PZT) sensor-actuators. The electrical impedance of the PZT can be directly related to the mechanical impedance of the host structural component where the PZT transducers are attached. Since the structural mechanical impedance will be affected by the presence of structural damage, comparisons of admittance (inverse of impedance) spectra at various times during the service period of the structure can be used as damage indicator. Any change in the spectra might be an indication of a change in the structural integrity. The electrical impedance is measured at high frequencies with which this methodology appears to be very sensitive to incipient damage in structural systems as desired for our application. Abonded-PZT-FRP spectral beam element approach based on an extension of the previous discrete crack approach is implemented in the calculation of the electrical impedance of the PZT transducer bonded to the FRP plates of a RC beam. This approach in conjunction with the experimental measurements of PZT actuator-sensors mounted on the structure is used to present an updating methodology to quantitatively detect interfacial debonding between a FRP strip and the host RC structure. The updating procedure is solved by using an ensemble particle swarm optimization approach with abagging algorithm, and the results demonstrate a big improvement for the performance and accuracy of the damage detection in the proposed problem. Additionally, an adaptive strategy of spectral element mesh has been also developed to detect damage location with experimental results, which shows the robustness and effectiveness of the proposed method to identify initial and incipient damages at its early stage. Lastly, multi-objective optimization has been carried out to detect debonding damage in a real scale FRP-strengthened RC beam by using impedance signatures. A net of PZT sensors is distributed along the beam to construct impedance-based multiple objectives under gradually induced damage scenario. By combining the spectral element model presented previously and an ensemble multi-objective PSO algorithm, the implemented damage detection process yields satisfactory predictions considering the scale and uncertainties of the structure. The obtained results prove the feasibility and capability of the aforementioned methods and also their potentials in real engineering applications.

Spectral study and classification of worldwide locations considering several multijunction solar cell technologies

Multi-junction solar cells are widely used in high-concentration photovoltaic systems (HCPV) attaining the highest efficiencies in photovoltaic energy generation. This technology is more dependent on the spectral variations of the impinging Direct Normal Irradiance (DNI) than conventional photovoltaics based on silicon solar cells and consequently demands a deeper knowledge of the solar resource characteristics. This article explores the capabilities of spectral indexes, namely, spectral matching ratios (SMR), to spectrally characterize the annual irradiation reaching a particular location on the Earth and to provide the necessary information for the spectral optimization of a MJ solar cell in that location as a starting point for CPV module spectral tuning. Additionally, the relationship between such indexes and the atmosphere parameters, such as the aerosol optical depth (AOD), precipitable water (PW), and air mass (AM), is discussed using radiative transfer models such as SMARTS to generate the spectrally-resolved DNI. The network of ground-based sun and sky-scanning radiometers AERONET (AErosol RObotic NETwork) is exploited to obtain the atmosphere parameters for a selected bunch of 34 sites worldwide. Finally, the SMR indexes are obtained for every location, and a comparative analysis is carried out for four architectures of triple junction solar cells, covering both lattice match and metamorphic technologies. The differences found among cell technologies are much less significant than among locations.