Estudio de las propiedades mecánicas de obleas de silicio

En esta tesis se propone un procedimiento para evaluar la resistencia mecánica de obleas de silicio cristalino y se aplica en diferentes casos válidos para la industria. En el sector de la industria fotovoltaica predomina la tecnología basada en paneles de silicio cristalino. Estos paneles están compuestos por células solares conectadas en serie y estas células se forman a partir de obleas de silicio. Con el objetivo de disminuir el coste del panel, en los últimos años se ha observado una clara tendencia a la reducción del espesor de las obleas. Esta reducción del espesor modifica la rigidez de las obleas por lo que ha sido necesario modificar la manera tradicional de manipularlas con el objetivo de mantener un bajo ratio de rotura. Para ello, es necesario conocer la resistencia mecánica de las obleas. En la primera parte del trabajo se describen las obleas de silicio, desde su proceso de formación hasta sus propiedades mecánicas. Se muestra la influencia de la estructura cristalográfica en la resistencia y en el comportamiento ya que el cristal de silicio es anisótropo. Se propone también el método de caracterización de la resistencia. Se utiliza un criterio probabilista basado en los métodos de dimensionamiento de materiales frágiles en el que la resistencia queda determinada por los parámetros de la ley de Weibull triparamétrica. Se propone el procedimiento para obtener estos parámetros a partir de campañas de ensayos, modelización numérica por elementos finitos y un algoritmo iterativo de ajuste de los resultados. En la segunda parte de la tesis se describen los diferentes tipos de ensayos que se suelen llevar a cabo con este material. Se muestra además, para cada uno de los ensayos descritos, un estudio comparativo de diferentes modelos de elementos finitos simulando los ensayos. Se comparan tanto los resultados aportados por cada modelo como los tiempos de cálculo. Por último, se presentan tres aplicaciones diferentes donde se ha aplicado este procedimiento de estudio. La primera aplicación consiste en la comparación de la resistencia mecánica de obleas de silicio en función del método de crecimiento del lingote. La resistencia de las tradicionales obleas monocristalinas obtenidas por el método Czochralski y obleas multicristalinas es comparada con las novedosas obleas quasi-monocristalinas obtenidas por métodos de fundición. En la segunda aplicación se evalúa la profundidad de las grietas generadas en el proceso de corte del lingote en obleas. Este estudio se realiza de manera indirecta: caracterizando la resistencia de grupos de obleas sometidas a baños químicos de diferente duración. El baño químico reduce el espesor de las obleas eliminando las capas más dañadas. La resistencia de cada grupo es analizada y la comparación permite obtener la profundidad de las grietas generadas en el proceso de corte. Por último, se aplica este procedimiento a un grupo de obleas con características muy especiales: obleas preparadas para formar células de contacto posterior EWT. Estas obleas presentan miles de agujeros que las debilitan considerablemente. Se aplica el procedimiento de estudio propuesto con un grupo de estas obleas y se compara la resistencia obtenida con un grupo de referencia. Además, se propone un método simplificado de estudio basado en la aplicación de una superficie de intensificación de tensiones. ABSTRACT In this thesis, a procedure to evaluate the mechanical strength of crystalline silicon wafers is proposed and applied in different studies. The photovoltaic industry is mainly based on crystalline silicon modules. These modules are composed of solar cells which are based on silicon wafers. Regarding the cost reduction of solar modules, a clear tendency to use thinner wafers has been observed during last years. Since the stiffness varies with thickness, the manipulation techniques need to be modified in order to guarantee a low breakage rate. To this end, the mechanical strength has to be characterized correctly. In the first part of the thesis, silicon wafers are described including the different ways to produce them and the mechanical properties of interest. The influence of the crystallographic structure in the strength and the behaviour (the anisotropy of the silicon crystal) is shown. In addition, a method to characterize the mechanical strength is proposed. This probabilistic procedure is based on methods to characterize brittle materials. The strength is characterized by the values of the three parameters of the Weibull cumulative distribution function (cdf). The proposed method requires carrying out several tests, to simulate them through Finite Element models and an iterative algorithm in order to estimate the parameters of the Weibull cdf. In the second part of the thesis, the different types of test that are usually employed with these samples are described. Moreover, different Finite Element models for the simulation of each test are compared regarding the information supplied by each model and the calculation times. Finally, the method of characterization is applied to three examples of practical applications. The first application consists in the comparison of the mechanical strength of silicon wafers depending on the ingot growth method. The conventional monocrystalline wafers based on the Czochralski method and the multicrystalline ones are compared with the new quasi-monocrystalline substrates. The second application is related to the estimation of the crack length caused by the drilling process. An indirect way is used to this end: several sets of silicon wafers are subjected to chemical etchings of different duration. The etching procedure reduces the thickness of the wafers removing the most damaged layers. The strength of each set is obtained by means of the proposed method and the comparison permits to estimate the crack length. At last, the procedure is applied to determine the strength of wafers used for the design of back-contact cells of type ETW. These samples are drilled in a first step resulting in silicon wafers with thousands of tiny holes. The strength of the drilled wafers is obtained and compared with the one of a standard set without holes. Moreover, a simplified approach based on a stress intensification surface is proposed.

Direct Vlasov simulations of electron-attracting cylindrical Langmuir probes in flowing plasmas

Current collection by positively polarized cylindrical Langmuir probes immersed in flowing plasmas is analyzed using a non-stationary direct Vlasov-Poisson code. A detailed description of plasma density spatial structure as a function of the probe-to-plasma relative velocity U is presented. Within the considered parametric domain, the well-known electron density maximum close to the probe is weakly affected by U. However, in the probe wake side, the electron density minimum becomes deeper as U increases and a rarified plasma region appears. Sheath radius is larger at the wake than at the front side. Electron and ion distribution functions show specific features that are the signature of probe motion. In particular, the ion distribution function at the probe front side exhibits a filament with positive radial velocity. It corresponds to a population of rammed ions that were reflected by the electric field close to the positively biased probe. Numerical simulations reveal that two populations of trapped electrons exist: one orbiting around the probe and the other with trajectories confined at the probe front side. The latter helps to neutralize the reflected ions, thus explaining a paradox in past probe theory.

Caracterización probabilística de vidrio mediante diferentes tipos de ensayos

El vidrio no puede ser tratado como un material estructural convencional desde el punto de vista de la resistencia mecánica. Su naturaleza, como material frágil, junto con la inevitable presencia de microfisuras en su superficie y las consecuencias de accidentes por posibles fallos, exigen métodos rigurosos que garanticen un cálculo seguro de los elementos estructurales de vidrio, cuya resistencia a rotura depende en gran medida del tamaño del elemento y del tipo de carga a la que está sometido. Por lo tanto, su cálculo debe basarse en conceptos probabilísticos y en criterios de mecánica de la fractura, en sustitución de un cálculo convencional de vidrio según tablas deducidas de programas experimentales y posterior aplicación del concepto de tensiones admisibles. Con el fin de analizar y comparar las características mecánicas de vidrios templados, termoendurecidos y recocidos, se realizó un amplio programa experimental de ensayos de flexión a cuatro puntos y de anillos concéntricos de pequeña superficie, seguido de un ajuste de los resultados mediante una función de distribución triparamétrica de Weibull. Glass cannot be handled as a conventional structural material from the point of view of the mechanical strength. Its nature as brittle material, together with the inevitable presence of micro-cracks on its surface and the consequences of eventual failures, demand rigorous methods to achieve a safe design for glass elements, whose stress resistance is very much dependent on the integrity of its surface, element size and loading pattern. Thus, its design must rely on probabilistic concepts and fracture mechanics criteria, substitutive of the conventional glass design based on charts derived from experimental programs and subsequent application of the admissible stress concept. In order to analyze and compare the strength characteristics of tempered, heat-strengthened and annealed glass, a large experimental programme based on four-point bending and coaxial double ring tests was performed and the results were fitted using a three-parameter Weibull cumulative distribution function.

Color uniformity in spotligths - visual perception and system design

La iluminación con diodos emisores de luz (LED) está reemplazando cada vez en mayor medida a las fuentes de luz tradicionales. La iluminación LED ofrece ventajas en eficiencia, consumo de energía, diseño, tamaño y calidad de la luz. Durante más de 50 años, los investigadores han estado trabajando en mejoras LED. Su principal relevancia para la iluminación está aumentando rápidamente. Esta tesis se centra en un campo de aplicación importante, como son los focos. Se utilizan para enfocar la luz en áreas definidas, en objetos sobresalientes en condiciones profesionales. Esta iluminación de alto rendimiento requiere una calidad de luz definida, que incluya temperaturas ajustables de color correlacionadas (CCT), de alto índice de reproducción cromática (CRI), altas eficiencias, y colores vivos y brillantes. En el paquete LED varios chips de diferentes colores (rojo, azul, fósforo convertido) se combinan para cumplir con la distribución de energía espectral con alto CRI. Para colimar la luz en los puntos concretos deseados con un ángulo de emisión determinado, se utilizan blancos sintonizables y diversos colores de luz y ópticas secundarias. La combinación de una fuente LED de varios colores con elementos ópticos puede causar falta de homogeneidad cromática en la distribución espacial y angular de la luz, que debe resolverse en el diseño óptico. Sin embargo, no hay necesidad de uniformidad perfecta en el punto de luz debido al umbral en la percepción visual del ojo humano. Por lo tanto, se requiere una descripción matemática del nivel de uniformidad del color con respecto a la percepción visual. Esta tesis está organizada en siete capítulos. Después de un capítulo inicial que presenta la motivación que ha guiado la investigación de esta tesis, en el capítulo 2 se presentan los fundamentos científicos de la uniformidad del color en luces concentradas, como son: el espacio de color aplicado CIELAB, la percepción visual del color, los fundamentos de diseño de focos respecto a los motores de luz y ópticas no formadoras de imágenes, y los últimos avances en la evaluación de la uniformidad del color en el campo de los focos. El capítulo 3 desarrolla diferentes métodos para la descripción matemática de la distribución espacial del color en un área definida, como son la diferencia de color máxima, la desviación media del color, el gradiente de la distribución espacial de color, así como la suavidad radial y axial. Cada función se refiere a los diferentes factores que influyen en la visión, los cuales necesitan un tratamiento distinto que el de los datos que se tendrán en cuenta, además de funciones de ponderación que pre- y post-procesan los datos simulados o medidos para la reducción del ruido, la luminancia de corte, la aplicación de la ponderación de luminancia, la función de sensibilidad de contraste, y la función de distribución acumulativa. En el capítulo 4, se obtiene la función de mérito Usl para la estimación de la uniformidad del color percibida en focos. Se basó en los resultados de dos conjuntos de experimentos con factor humano realizados para evaluar la percepción visual de los sujetos de los patrones de focos típicos. El primer experimento con factor humano dio lugar al orden de importancia percibida de los focos. El orden de rango percibido se utilizó para correlacionar las descripciones matemáticas de las funciones básicas y la función ponderada sobre la distribución espacial del color, que condujo a la función Usl. El segundo experimento con factor humano probó la percepción de los focos bajo condiciones ambientales diversas, con el objetivo de proporcionar una escala absoluta para Usl, para poder así sustituir la opinión subjetiva personal de los individuos por una función de mérito estandarizada. La validación de la función Usl se presenta en relación con el alcance de la aplicación y condiciones, así como las limitaciones y restricciones que se realizan en el capítulo 5. Se compararon los datos medidos y simulados de varios sistemas ópticos. Se discuten los campos de aplicación , así como validaciones y restricciones de la función. El capítulo 6 presenta el diseño del sistema de focos y su optimización. Una evaluación muestra el análisis de sistemas basados en el reflector y la lente TIR. Los sistemas ópticos simulados se comparan en la uniformidad del color Usl, sensibilidad a las sombras coloreadas, eficiencia e intensidad luminosa máxima. Se ha comprobado que no hay un sistema único que obtenga los mejores resultados en todas las categorías, y que una excelente uniformidad de color se pudo alcanzar por la conjunción de dos sistemas diferentes. Finalmente, el capítulo 7 presenta el resumen de esta tesis y la perspectiva para investigar otros aspectos. ABSTRACT Illumination with light-emitting diodes (LED) is more and more replacing traditional light sources. They provide advantages in efficiency, energy consumption, design, size and light quality. For more than 50 years, researchers have been working on LED improvements. Their main relevance for illumination is rapidly increasing. This thesis is focused on one important field of application which are spotlights. They are used to focus light on defined areas, outstanding objects in professional conditions. This high performance illumination required a defined light quality including tunable correlated color temperatures (CCT), high color rendering index (CRI), high efficiencies and bright, vivid colors. Several differently colored chips (red, blue, phosphor converted) in the LED package are combined to meet spectral power distribution with high CRI, tunable white and several light colors and secondary optics are used to collimate the light into the desired narrow spots with defined angle of emission. The combination of multi-color LED source and optical elements may cause chromatic inhomogeneities in spatial and angular light distribution which needs to solved at the optical design. However, there is no need for perfect uniformity in the spot light due to threshold in visual perception of human eye. Therefore, a mathematical description of color uniformity level with regard to visual perception is required. This thesis is organized seven seven chapters. After an initial one presenting the motivation that has guided the research of this thesis, Chapter 2 introduces the scientific basics of color uniformity in spot lights including: the applied color space CIELAB, the visual color perception, the spotlight design fundamentals with regards to light engines and nonimaging optics, and the state of the art for the evaluation of color uniformity in the far field of spotlights. Chapter 3 develops different methods for mathematical description of spatial color distribution in a defined area, which are the maximum color difference, the average color deviation, the gradient of spatial color distribution as well as the radial and axial smoothness. Each function refers to different visual influencing factors, and they need different handling of data be taken into account, along with weighting functions which pre- and post-process the simulated or measured data for noise reduction, luminance cutoff, the implementation of luminance weighting, contrast sensitivity function, and cumulative distribution function. In chapter 4, the merit function Usl for the estimation of the perceived color uniformity in spotlights is derived. It was based on the results of two sets of human factor experiments performed to evaluate the visual perception of typical spotlight patterns by subjects. The first human factor experiment resulted in the perceived rank order of the spotlights. The perceived rank order was used to correlate the mathematical descriptions of basic functions and weighted function concerning the spatial color distribution, which lead to the Usl function. The second human factor experiment tested the perception of spotlights under varied environmental conditions, with to objective to provide an absolute scale for Usl, so the subjective personal opinion of individuals could be replaced by a standardized merit function. The validation of the Usl function is presented concerning the application range and conditions as well as limitations and restrictions in carried out in chapter 5. Measured and simulated data of various optical several systems were compared. Fields of applications are discussed as well as validations and restrictions of the function. Chapter 6 presents spotlight system design and their optimization. An evaluation shows the analysis of reflector-based and TIR lens systems. The simulated optical systems are compared in color uniformity Usl , sensitivity to colored shadows, efficiency, and peak luminous intensity. It has been found that no single system which performed best in all categories, and that excellent color uniformity could be reached by two different system assemblies. Finally, chapter 7 summarizes the conclusions of the present thesis and an outlook for further investigation topics.

Desarrollo de metodologías para mejorar la estimación de los hidrogramas de diseño para el cálculo de los órganos de desagüe de las presas

En la presente Tesis se ha llevado a cabo el contraste y desarrollo de metodologías que permitan mejorar el cálculo de las avenidas de proyecto y extrema empleadas en el cálculo de la seguridad hidrológica de las presas. En primer lugar se ha abordado el tema del cálculo de las leyes de frecuencia de caudales máximos y su extrapolación a altos periodos de retorno. Esta cuestión es de gran relevancia, ya que la adopción de estándares de seguridad hidrológica para las presas cada vez más exigentes, implica la utilización de periodos de retorno de diseño muy elevados cuya estimación conlleva una gran incertidumbre. Es importante, en consecuencia incorporar al cálculo de los caudales de diseño todas la técnicas disponibles para reducir dicha incertidumbre. Asimismo, es importante hacer una buena selección del modelo estadístico (función de distribución y procedimiento de ajuste) de tal forma que se garantice tanto su capacidad para describir el comportamiento de la muestra, como para predecir de manera robusta los cuantiles de alto periodo de retorno. De esta forma, se han realizado estudios a escala nacional con el objetivo de determinar el esquema de regionalización que ofrece mejores resultados para las características hidrológicas de las cuencas españolas, respecto a los caudales máximos anuales, teniendo en cuenta el numero de datos disponibles. La metodología utilizada parte de la identificación de regiones homogéneas, cuyos límites se han determinado teniendo en cuenta las características fisiográficas y climáticas de las cuencas, y la variabilidad de sus estadísticos, comprobando posteriormente su homogeneidad. A continuación, se ha seleccionado el modelo estadístico de caudales máximos anuales con un mejor comportamiento en las distintas zonas de la España peninsular, tanto para describir los datos de la muestra como para extrapolar a los periodos de retorno más altos. El proceso de selección se ha basado, entre otras cosas, en la generación sintética de series de datos mediante simulaciones de Monte Carlo, y el análisis estadístico del conjunto de resultados obtenido a partir del ajuste de funciones de distribución a estas series bajo distintas hipótesis. Posteriormente, se ha abordado el tema de la relación caudal-volumen y la definición de los hidrogramas de diseño en base a la misma, cuestión que puede ser de gran importancia en el caso de presas con grandes volúmenes de embalse. Sin embargo, los procedimientos de cálculo hidrológico aplicados habitualmente no tienen en cuenta la dependencia estadística entre ambas variables. En esta Tesis se ha desarrollado un procedimiento para caracterizar dicha dependencia estadística de una manera sencilla y robusta, representando la función de distribución conjunta del caudal punta y el volumen en base a la función de distribución marginal del caudal punta y la función de distribución condicionada del volumen respecto al caudal. Esta última se determina mediante una función de distribución log-normal, aplicando un procedimiento de ajuste regional. Se propone su aplicación práctica a través de un procedimiento de cálculo probabilístico basado en la generación estocástica de un número elevado de hidrogramas. La aplicación a la seguridad hidrológica de las presas de este procedimiento requiere interpretar correctamente el concepto de periodo de retorno aplicado a variables hidrológicas bivariadas. Para ello, se realiza una propuesta de interpretación de dicho concepto. El periodo de retorno se entiende como el inverso de la probabilidad de superar un determinado nivel de embalse. Al relacionar este periodo de retorno con las variables hidrológicas, el hidrograma de diseño de la presa deja de ser un único hidrograma para convertirse en una familia de hidrogramas que generan un mismo nivel máximo en el embalse, representados mediante una curva en el plano caudal volumen. Esta familia de hidrogramas de diseño depende de la propia presa a diseñar, variando las curvas caudal-volumen en función, por ejemplo, del volumen de embalse o la longitud del aliviadero. El procedimiento propuesto se ilustra mediante su aplicación a dos casos de estudio. Finalmente, se ha abordado el tema del cálculo de las avenidas estacionales, cuestión fundamental a la hora de establecer la explotación de la presa, y que puede serlo también para estudiar la seguridad hidrológica de presas existentes. Sin embargo, el cálculo de estas avenidas es complejo y no está del todo claro hoy en día, y los procedimientos de cálculo habitualmente utilizados pueden presentar ciertos problemas. El cálculo en base al método estadístico de series parciales, o de máximos sobre un umbral, puede ser una alternativa válida que permite resolver esos problemas en aquellos casos en que la generación de las avenidas en las distintas estaciones se deba a un mismo tipo de evento. Se ha realizado un estudio con objeto de verificar si es adecuada en España la hipótesis de homogeneidad estadística de los datos de caudal de avenida correspondientes a distintas estaciones del año. Asimismo, se han analizado los periodos estacionales para los que es más apropiado realizar el estudio, cuestión de gran relevancia para garantizar que los resultados sean correctos, y se ha desarrollado un procedimiento sencillo para determinar el umbral de selección de los datos de tal manera que se garantice su independencia, una de las principales dificultades en la aplicación práctica de la técnica de las series parciales. Por otra parte, la aplicación practica de las leyes de frecuencia estacionales requiere interpretar correctamente el concepto de periodo de retorno para el caso estacional. Se propone un criterio para determinar los periodos de retorno estacionales de forma coherente con el periodo de retorno anual y con una distribución adecuada de la probabilidad entre las distintas estaciones. Por último, se expone un procedimiento para el cálculo de los caudales estacionales, ilustrándolo mediante su aplicación a un caso de estudio. The compare and develop of a methodology in order to improve the extreme flow estimation for dam hydrologic security has been developed. First, the work has been focused on the adjustment of maximum peak flows distribution functions from which to extrapolate values for high return periods. This has become a major issue as the adoption of stricter standards on dam hydrologic security involves estimation of high design return periods which entails great uncertainty. Accordingly, it is important to incorporate all available techniques for the estimation of design peak flows in order to reduce this uncertainty. Selection of the statistical model (distribution function and adjustment method) is also important since its ability to describe the sample and to make solid predictions for high return periods quantiles must be guaranteed. In order to provide practical application of previous methodologies, studies have been developed on a national scale with the aim of determining a regionalization scheme which features best results in terms of annual maximum peak flows for hydrologic characteristics of Spanish basins taking into account the length of available data. Applied methodology starts with the delimitation of regions taking into account basin’s physiographic and climatic characteristics and the variability of their statistical properties, and continues with their homogeneity testing. Then, a statistical model for maximum annual peak flows is selected with the best behaviour for the different regions in peninsular Spain in terms of describing sample data and making solid predictions for high return periods. This selection has been based, among others, on synthetic data series generation using Monte Carlo simulations and statistical analysis of results from distribution functions adjustment following different hypothesis. Secondly, the work has been focused on the analysis of the relationship between peak flow and volume and how to define design flood hydrographs based on this relationship which can be highly important for large volume reservoirs. However, commonly used hydrologic procedures do not take statistical dependence between these variables into account. A simple and sound method for statistical dependence characterization has been developed by the representation of a joint distribution function of maximum peak flow and volume which is based on marginal distribution function of peak flow and conditional distribution function of volume for a given peak flow. The last one is determined by a regional adjustment procedure of a log-normal distribution function. Practical application is proposed by a probabilistic estimation procedure based on stochastic generation of a large number of hydrographs. The use of this procedure for dam hydrologic security requires a proper interpretation of the return period concept applied to bivariate hydrologic data. A standard is proposed in which it is understood as the inverse of the probability of exceeding a determined reservoir level. When relating return period and hydrological variables the only design flood hydrograph changes into a family of hydrographs which generate the same maximum reservoir level and that are represented by a curve in the peak flow-volume two-dimensional space. This family of design flood hydrographs depends on the dam characteristics as for example reservoir volume or spillway length. Two study cases illustrate the application of the developed methodology. Finally, the work has been focused on the calculation of seasonal floods which are essential when determining the reservoir operation and which can be also fundamental in terms of analysing the hydrologic security of existing reservoirs. However, seasonal flood calculation is complex and nowadays it is not totally clear. Calculation procedures commonly used may present certain problems. Statistical partial duration series, or peaks over threshold method, can be an alternative approach for their calculation that allow to solve problems encountered when the same type of event is responsible of floods in different seasons. A study has been developed to verify the hypothesis of statistical homogeneity of peak flows for different seasons in Spain. Appropriate seasonal periods have been analyzed which is highly relevant to guarantee correct results. In addition, a simple procedure has been defined to determine data selection threshold on a way that ensures its independency which is one of the main difficulties in practical application of partial series. Moreover, practical application of seasonal frequency laws requires a correct interpretation of the concept of seasonal return period. A standard is proposed in order to determine seasonal return periods coherently with the annual return period and with an adequate seasonal probability distribution. Finally a methodology is proposed to calculate seasonal peak flows. A study case illustrates the application of the proposed methodology.

The nature of the excited state of the reaction center of photosystem II of green plants: A high-resolution fluorescence spectroscopy study

We studied the electronically excited state of the isolated reaction center of photosystem II with high-resolution fluorescence spectroscopy at 5 K and compared the obtained spectral features with those obtained earlier for the primary electron donor. The results show that there is a striking resemblance between the emitting and charge-separating states in the photosystem II reaction center, such as a very similar shape of the phonon wing with characteristic features at 19 and 80 cm−1, almost identical frequencies of a number of vibrational modes, a very similar double-Gaussian shape of the inhomogeneous distribution function, and relatively strong electron-phonon coupling for both states. We suggest that the emission at 5 K originates either from an exciton state delocalized over the inactive branch of the photosystem or from a fraction of the primary electron donor that is long-lived at 5 K. The latter possibility can be explained by a distribution of the free energy difference of the primary charge separation reaction around zero. Both possibilities are in line with the idea that the state that drives primary charge separation in the reaction center of photosystem II is a collective state, with contributions from all chlorophyll molecules in the central part of the complex.

A unified statistical framework for sequence comparison and structure comparison

We present an approach for assessing the significance of sequence and structure comparisons by using nearly identical statistical formalisms for both sequence and structure. Doing so involves an all-vs.-all comparison of protein domains [taken here from the Structural Classification of Proteins (scop) database] and then fitting a simple distribution function to the observed scores. By using this distribution, we can attach a statistical significance to each comparison score in the form of a P value, the probability that a better score would occur by chance. As expected, we find that the scores for sequence matching follow an extreme-value distribution. The agreement, moreover, between the P values that we derive from this distribution and those reported by standard programs (e.g., blast and fasta validates our approach. Structure comparison scores also follow an extreme-value distribution when the statistics are expressed in terms of a structural alignment score (essentially the sum of reciprocated distances between aligned atoms minus gap penalties). We find that the traditional metric of structural similarity, the rms deviation in atom positions after fitting aligned atoms, follows a different distribution of scores and does not perform as well as the structural alignment score. Comparison of the sequence and structure statistics for pairs of proteins known to be related distantly shows that structural comparison is able to detect approximately twice as many distant relationships as sequence comparison at the same error rate. The comparison also indicates that there are very few pairs with significant similarity in terms of sequence but not structure whereas many pairs have significant similarity in terms of structure but not sequence.

Modelos não lineares resultantes da soma de regressões lineares ponderadas por funções distribuição acumulada

Os controladores eletrônicos de pulverização visam minimizar a variação das taxas de insumos aplicadas no campo. Eles fazem parte de um sistema de controle, e permitem a compensação da variação de velocidade de deslocamento do pulverizador durante a operação. Há vários tipos de controladores eletrônicos de pulverização disponíveis no mercado e uma das formas de selecionar qual o mais eficiente nas mesmas condições, ou seja, em um mesmo sistema de controle, é quantificar o tempo de resposta do sistema para cada controlador específico. O objetivo desse trabalho foi estimar os tempos de resposta para mudanças de velocidade de um sistema eletrônico de pulverização via modelos de regressão não lineares, estes, resultantes da soma de regressões lineares ponderadas por funções distribuição acumulada. Os dados foram obtidos no Laboratório de Tecnologia de Aplicação, localizado no Departamento de Engenharia de Biossistemas da Escola Superior de Agricultura \"Luiz de Queiroz\", Universidade de São Paulo, no município de Piracicaba, São Paulo, Brasil. Os modelos utilizados foram o logístico e de Gompertz, que resultam de uma soma ponderada de duas regressões lineares constantes com peso dado pela função distribuição acumulada logística e Gumbell, respectivamente. Reparametrizações foram propostas para inclusão do tempo de resposta do sistema de controle nos modelos, com o objetivo de melhorar a interpretação e inferência estatística dos mesmos. Foi proposto também um modelo de regressão não linear difásico que resulta da soma ponderada de regressões lineares constantes com peso dado pela função distribuição acumulada Cauchy seno hiperbólico exponencial. Um estudo de simulação foi feito, utilizando a metodologia de Monte Carlo, para avaliar as estimativas de máxima verossimilhança dos parâmetros do modelo.

Caracterización para una mejor comprensión del cambio de color de recubrimientos gonioaparentes

Dada la gran popularidad que están alcanzando los recubrimientos gonioaparentes en la industria, ha comenzado a ser de especial importancia su caracterización en términos de color. La reflectancia espectral de estos recubrimientos cambia de forma compleja con las condiciones geométricas de iluminación y observación, y, en consecuencia, su color no se puede describir en términos sencillos. En este trabajo se midió la Función de Distribución Bidireccional de Reflectancia espectral (spectral Bidirectional Reflectance Distribution Function, sBRDF) para dos recubrimientos gonioaparentes diferentes. El número de geometrías de medida utilizado permitió entender mejor las características a tener en cuenta para una mejor comprensión del cambio de color de estos recubrimientos.

Spectral BRDF-based determination of proper measurement geometries to characterize color shift of special effect coatings

A reduced set of measurement geometries allows the spectral reflectance of special effect coatings to be predicted for any other geometry. A physical model based on flake-related parameters has been used to determine nonredundant measurement geometries for the complete description of the spectral bidirectional reflectance distribution function (BRDF). The analysis of experimental spectral BRDF was carried out by means of principal component analysis. From this analysis, a set of nine measurement geometries was proposed to characterize special effect coatings. It was shown that, for two different special effect coatings, these geometries provide a good prediction of their complete color shift.

Color representation and interpretation of special effect coatings

A representation of the color gamut of special effect coatings is proposed and shown for six different samples, whose colors were calculated from spectral bidirectional reflectance distribution function (BRDF) measurements at different geometries. The most important characteristic of the proposed representation is that it allows a straightforward understanding of the color shift to be done both in terms of conventional irradiation and viewing angles and in terms of flake-based parameters. A different line was proposed to assess the color shift of special effect coatings on a*,b*-diagrams: the absorption line. Similar to interference and aspecular lines (constant aspecular and irradiation angles, respectively), an absorption line is the locus of calculated color coordinates from measurement geometries with a fixed bistatic angle. The advantages of using the absorption lines to characterize the contributions to the spectral BRDF of the scattering at the absorption pigments and the reflection at interference pigments for different geometries are shown.

MOREMATA: Stata module (Mata) to provide various functions

This package includes various Mata functions. kern(): various kernel functions; kint(): kernel integral functions; kdel0(): canonical bandwidth of kernel; quantile(): quantile function; median(): median; iqrange(): inter-quartile range; ecdf(): cumulative distribution function; relrank(): grade transformation; ranks(): ranks/cumulative frequencies; freq(): compute frequency counts; histogram(): produce histogram data; mgof(): multinomial goodness-of-fit tests; collapse(): summary statistics by subgroups; _collapse(): summary statistics by subgroups; gini(): Gini coefficient; sample(): draw random sample; srswr(): SRS with replacement; srswor(): SRS without replacement; upswr(): UPS with replacement; upswor(): UPS without replacement; bs(): bootstrap estimation; bs2(): bootstrap estimation; bs_report(): report bootstrap results; jk(): jackknife estimation; jk_report(): report jackknife results; subset(): obtain subsets, one at a time; composition(): obtain compositions, one by one; ncompositions(): determine number of compositions; partition(): obtain partitions, one at a time; npartitionss(): determine number of partitions; rsubset(): draw random subset; rcomposition(): draw random composition; colvar(): variance, by column; meancolvar(): mean and variance, by column; variance0(): population variance; meanvariance0(): mean and population variance; mse(): mean squared error; colmse(): mean squared error, by column; sse(): sum of squared errors; colsse(): sum of squared errors, by column; benford(): Benford distribution; cauchy(): cumulative Cauchy-Lorentz dist.; cauchyden(): Cauchy-Lorentz density; cauchytail(): reverse cumulative Cauchy-Lorentz; invcauchy(): inverse cumulative Cauchy-Lorentz; rbinomial(): generate binomial random numbers; cebinomial(): cond. expect. of binomial r.v.; root(): Brent's univariate zero finder; nrroot(): Newton-Raphson zero finder; finvert(): univariate function inverter; integrate_sr(): univariate function integration (Simpson's rule); integrate_38(): univariate function integration (Simpson's 3/8 rule); ipolate(): linear interpolation; polint(): polynomial inter-/extrapolation; plot(): Draw twoway plot; _plot(): Draw twoway plot; panels(): identify nested panel structure; _panels(): identify panel sizes; npanels(): identify number of panels; nunique(): count number of distinct values; nuniqrows(): count number of unique rows; isconstant(): whether matrix is constant; nobs(): number of observations; colrunsum(): running sum of each column; linbin(): linear binning; fastlinbin(): fast linear binning; exactbin(): exact binning; makegrid(): equally spaced grid points; cut(): categorize data vector; posof(): find element in vector; which(): positions of nonzero elements; locate(): search an ordered vector; hunt(): consecutive search; cond(): matrix conditional operator; expand(): duplicate single rows/columns; _expand(): duplicate rows/columns in place; repeat(): duplicate contents as a whole; _repeat(): duplicate contents in place; unorder2(): stable version of unorder(); jumble2(): stable version of jumble(); _jumble2(): stable version of _jumble(); pieces(): break string into pieces; npieces(): count number of pieces; _npieces(): count number of pieces; invtokens(): reverse of tokens(); realofstr(): convert string into real; strexpand(): expand string argument; matlist(): display a (real) matrix; insheet(): read spreadsheet file; infile(): read free-format file; outsheet(): write spreadsheet file; callf(): pass optional args to function; callf_setup(): setup for mm_callf().

Nonparametric Identication and Structural Estimation of Auction Models

Thesis (Ph.D.)--University of Washington, 2016-06

Multicomponent adsorption on activated carbons under supercritical conditions

Adsorption of binary mixtures onto activated carbon Norit R1 for the system nitrogen-methane-carbon dioxide was investigated over the pressure range up to 15 MPa. A new model is proposed to describe the experimental data. It is based on the assumption that an activated carbon can be characterized by the distribution function of elements of adsorption volume (EAV) over the solid-fluid potential. This function may be evaluated from pure component isotherms using the equality of the chemical potentials in the adsorbed phase and in the bulk phase for each EAV. In the case of mixture adsorption a simple combining rule is proposed, which allows determining the adsorbed phase density and its composition in the EAV at given pressure and compositions of the bulk phase. The adsorbed concentration of each adsorbate is the integral of its density over the set of EAV. The comparison with experimental data on binary mixtures has shown that the approach works reasonably well. In the case of high-pressure binary mixture adsorption, when only total amount adsorbed was measured, the proposed model allows reliably determining partial amounts of the adsorbed components. (C) 2004 Elsevier Inc. All rights reserved.

Heterogeneous model for gas transport in carbon molecular sieves

A dual resistance model with distribution of either barrier or pore diffusional activation energy is proposed in this work for gas transport in carbon molecular sieve (CMS) micropores. This is a novel approach in which the equilibrium is homogeneous, but the kinetics is heterogeneous. The model seems to provide a possible explanation for the concentration dependence of the thermodynamically corrected barrier and pore diffusion coefficients observed in previous studies from this laboratory on gas diffusion in CMS.(1.2) The energy distribution is assumed to follow the gamma distribution function. It is shown that the energy distribution model can fully capture the behavior described by the empirical model established in earlier studies to account for the concentration dependence of thermodynamically corrected barrier and pore diffusion coefficients. A methodology is proposed for extracting energy distribution parameters, and it is further shown that the extracted energy distribution parameters can effectively predict integral uptake and column breakthrough profiles over a wide range of operating pressures.