Theoretical Stark broadening parameters for spectral lines arising from the 2p5ns, 2p5np and 2p5nd electronic configurations of MgIII

In the present work we report theoretical Stark widths and shifts calculated using the Griem semi-empirical approach, corresponding to 237 spectral lines of MgIII. Data are presented for an electron density of 1017 cm?3 and temperatures T = 0.5?10.0 (104 K). The matrix elements used in these calculations have been determined from 23 configurations of MgIII: 2s22p6, 2s22p53p, 2s22p54p, 2s22p54f and 2s22p55f for even parity and 2s22p5ns (n = 3?6), 2s22p5nd (n = 3?9), 2s22p55g and 2s2p6np (n = 3?8) for odd parity. For the intermediate coupling (IC) calculations, we use the standard method of least-squares fitting from experimental energy levels by means of the Cowan computer code. Also, in order to test the matrix elements used in our calculations, we present calculated values of 70 transition probabilities of MgIII spectral lines and 14 calculated values of radiative lifetimes of MgIII levels. There is good agreement between our calculations and experimental radiative lifetimes. Spectral lines of MgIII are relevant in astrophysics and also play an important role in the spectral analysis of laboratory plasma. Theoretical trends of the Stark broadening parameter versus the temperature for relevant lines are presented. No values of Stark parameters can be found in the bibliography.

On the charged particle drag acting on LAGEOS

A recent study by the authors points to Charged Particle Drag (CPD) as a contributor to revisit in the LAGEOS non-gravitational perturbations problem. Such perturbations must account for dynamical contributions in the order of pms−2 . The simulated effect takes into account: (i) spatial and temporal variations of the plasmatic parameters (temperature and concentration of the species), (ii) spacecraft potential variations caused by both the eclipse passages and variations in the parameters mentioned above, and (iii) solar and geomagnetic conditions. Furthermore, recent theoretical improvements concerning scattering drag overcome previous limitations allowing for a complete formulation of this effect. For each satellite the lifetime CPD instantaneous acceleration is computed. The plasmatic parameters have been obtained fromthe Sheffield Coupled Thermosphere-Ionosphere-Plasmasphere (SCTIP) semi-empirical model (up to the polar region), as well as alytical/empirical approximations based on spacecraft measurements for the auroral and polar regions. Results show that maximum amplitudes for LAGEOSI are larger than those for LAGEOS-II: −85 pms−2 and −70 pms−2 respectively. This is due to the almost (magnetically) polar orbit configuration of the first, producing larger combinations of plasmatic parameter values. High solar activity has a huge impact in the resulting LAGEOS accelerations: it yields a perfect modulation of the resulting acceleration with maximum amplitudes up to a factor of 10 when comparing low and high activity periods. On the other hand, the impact of the geomagnetic activity results into a reduction of the effect itself, probably due to a decrease in the hydrogen concentration for high energy input periods. The acceleration results will be used in a refined orbit computation in a subsequent investigation.

Analysis of the static and dynamic behaviour of hydraulic fills

En la actualidad existe un gran conocimiento en la caracterización de rellenos hidráulicos, tanto en su caracterización estática, como dinámica. Sin embargo, son escasos en la literatura estudios más generales y globales de estos materiales, muy relacionados con sus usos y principales problemáticas en obras portuarias y mineras. Los procedimientos semi‐empíricos para la evaluación del efecto silo en las celdas de cajones portuarios, así como para el potencial de licuefacción de estos suelos durantes cargas instantáneas y terremotos, se basan en estudios donde la influencia de los parámetros que los rigen no se conocen en gran medida, dando lugar a resultados con considerable dispersión. Este es el caso, por ejemplo, de los daños notificados por el grupo de investigación del Puerto de Barcelona, la rotura de los cajones portuarios en el Puerto de Barcelona en 2007. Por estos motivos y otros, se ha decidido desarrollar un análisis para la evaluación de estos problemas mediante la propuesta de una metodología teórico‐numérica y empírica. El enfoque teórico‐numérico desarrollado en el presente estudio se centra en la determinación del marco teórico y las herramientas numéricas capaces de solventar los retos que presentan estos problemas. La complejidad del problema procede de varios aspectos fundamentales: el comportamiento no lineal de los suelos poco confinados o flojos en procesos de consolidación por preso propio; su alto potencial de licuefacción; la caracterización hidromecánica de los contactos entre estructuras y suelo (camino preferencial para el flujo de agua y consolidación lateral); el punto de partida de los problemas con un estado de tensiones efectivas prácticamente nulo. En cuanto al enfoque experimental, se ha propuesto una metodología de laboratorio muy sencilla para la caracterización hidromecánica del suelo y las interfaces, sin la necesidad de usar complejos aparatos de laboratorio o procedimientos excesivamente complicados. Este trabajo incluye por tanto un breve repaso a los aspectos relacionados con la ejecución de los rellenos hidráulicos, sus usos principales y los fenómenos relacionados, con el fin de establecer un punto de partida para el presente estudio. Este repaso abarca desde la evolución de las ecuaciones de consolidación tradicionales (Terzaghi, 1943), (Gibson, English & Hussey, 1967) y las metodologías de cálculo (Townsend & McVay, 1990) (Fredlund, Donaldson and Gitirana, 2009) hasta las contribuciones en relación al efecto silo (Ranssen, 1985) (Ravenet, 1977) y sobre el fenómeno de la licuefacción (Casagrande, 1936) (Castro, 1969) (Been & Jefferies, 1985) (Pastor & Zienkiewicz, 1986). Con motivo de este estudio se ha desarrollado exclusivamente un código basado en el método de los elementos finitos (MEF) empleando el programa MATLAB. Para ello, se ha esablecido un marco teórico (Biot, 1941) (Zienkiewicz & Shiomi, 1984) (Segura & Caron, 2004) y numérico (Zienkiewicz & Taylor, 1989) (Huerta & Rodríguez, 1992) (Segura & Carol, 2008) para resolver problemas de consolidación multidimensional con condiciones de contorno friccionales, y los correspondientes modelos constitutivos (Pastor & Zienkiewicz, 1986) (Fiu & Liu, 2011). Asimismo, se ha desarrollado una metodología experimental a través de una serie de ensayos de laboratorio para la calibración de los modelos constitutivos y de la caracterización de parámetros índice y de flujo (Castro, 1969) (Bahda 1997) (Been & Jefferies, 2006). Para ello se han empleado arenas de Hostun como material (relleno hidráulico) de referencia. Como principal aportación se incluyen una serie de nuevos ensayos de corte directo para la caracterización hidromecánica de la interfaz suelo – estructura de hormigón, para diferentes tipos de encofrados y rugosidades. Finalmente, se han diseñado una serie de algoritmos específicos para la resolución del set de ecuaciones diferenciales de gobierno que definen este problema. Estos algoritmos son de gran importancia en este problema para tratar el procesamiento transitorio de la consolidación de los rellenos hidráulicos, y de otros efectos relacionados con su implementación en celdas de cajones, como el efecto silo y la licuefacciones autoinducida. Para ello, se ha establecido un modelo 2D axisimétrico, con formulación acoplada u‐p para elementos continuos y elementos interfaz (de espesor cero), que tratan de simular las condiciones de estos rellenos hidráulicos cuando se colocan en las celdas portuarias. Este caso de estudio hace referencia clara a materiales granulares en estado inicial muy suelto y con escasas tensiones efectivas, es decir, con prácticamente todas las sobrepresiones ocasionadas por el proceso de autoconsolidación (por peso propio). Por todo ello se requiere de algoritmos numéricos específicos, así como de modelos constitutivos particulares, para los elementos del continuo y para los elementos interfaz. En el caso de la simulación de diferentes procedimientos de puesta en obra de los rellenos se ha requerido la modificacion de los algoritmos empleados para poder así representar numéricamente la puesta en obra de estos materiales, además de poder realizar una comparativa de los resultados para los distintos procedimientos. La constante actualización de los parámetros del suelo, hace también de este algoritmo una potente herramienta que permite establecer un interesante juego de perfiles de variables, tales como la densidad, el índice de huecos, la fracción de sólidos, el exceso de presiones, y tensiones y deformaciones. En definitiva, el modelo otorga un mejor entendimiento del efecto silo, término comúnmente usado para definir el fenómeno transitorio del gradiente de presiones laterales en las estructuras de contención en forma de silo. Finalmente se incluyen una serie de comparativas entre los resultados del modelo y de diferentes estudios de la literatura técnica, tanto para el fenómeno de las consolidaciones por preso propio (Fredlund, Donaldson & Gitirana, 2009) como para el estudio del efecto silo (Puertos del Estado, 2006, EuroCódigo (2006), Japan Tech, Stands. (2009), etc.). Para concluir, se propone el diseño de un prototipo de columna de decantación con paredes friccionales, como principal propuesta de futura línea de investigación. Wide research is nowadays available on the characterization of hydraulic fills in terms of either static or dynamic behavior. However, reported comprehensive analyses of these soils when meant for port or mining works are scarce. Moreover, the semi‐empirical procedures for assessing the silo effect on cells in floating caissons, and the liquefaction potential of these soils during sudden loads or earthquakes are based on studies where the underlying influence parameters are not well known, yielding results with significant scatter. This is the case, for instance, of hazards reported by the Barcelona Liquefaction working group, with the failure of harbor walls in 2007. By virtue of this, a complex approach has been undertaken to evaluate the problem by a proposal of numerical and laboratory methodology. Within a theoretical and numerical scope, the study is focused on the numerical tools capable to face the different challenges of this problem. The complexity is manifold; the highly non‐linear behavior of consolidating soft soils; their potentially liquefactable nature, the significance of the hydromechanics of the soil‐structure contact, the discontinuities as preferential paths for water flow, setting “negligible” effective stresses as initial conditions. Within an experimental scope, a straightforward laboratory methodology is introduced for the hydromechanical characterization of the soil and the interface without the need of complex laboratory devices or cumbersome procedures. Therefore, this study includes a brief overview of the hydraulic filling execution, main uses (land reclamation, filled cells, tailing dams, etc.) and the underlying phenomena (self‐weight consolidation, silo effect, liquefaction, etc.). It comprises from the evolution of the traditional consolidation equations (Terzaghi, 1943), (Gibson, English, & Hussey, 1967) and solving methodologies (Townsend & McVay, 1990) (Fredlund, Donaldson and Gitirana, 2009) to the contributions in terms of silo effect (Ranssen, 1895) (Ravenet, 1977) and liquefaction phenomena (Casagrande, 1936) (Castro, 1969) (Been & Jefferies, 1985) (Pastor & Zienkiewicz, 1986). The novelty of the study lies on the development of a Finite Element Method (FEM) code, exclusively formulated for this problem. Subsequently, a theoretical (Biot, 1941) (Zienkiewicz and Shiomi, 1984) (Segura and Carol, 2004) and numerical approach (Zienkiewicz and Taylor, 1989) (Huerta, A. & Rodriguez, A., 1992) (Segura, J.M. & Carol, I., 2008) is introduced for multidimensional consolidation problems with frictional contacts and the corresponding constitutive models (Pastor & Zienkiewicz, 1986) (Fu & Liu, 2011). An experimental methodology is presented for the laboratory test and material characterization (Castro 1969) (Bahda 1997) (Been & Jefferies 2006) using Hostun sands as reference hydraulic fill. A series of singular interaction shear tests for the interface calibration is included. Finally, a specific model algorithm for the solution of the set of differential equations governing the problem is presented. The process of consolidation and settlements involves a comprehensive simulation of the transient process of decantation and the build‐up of the silo effect in cells and certain phenomena related to self‐compaction and liquefaction. For this, an implementation of a 2D axi‐syimmetric coupled model with continuum and interface elements, aimed at simulating conditions and self‐weight consolidation of hydraulic fills once placed into floating caisson cells or close to retaining structures. This basically concerns a loose granular soil with a negligible initial effective stress level at the onset of the process. The implementation requires a specific numerical algorithm as well as specific constitutive models for both the continuum and the interface elements. The simulation of implementation procedures for the fills has required the modification of the algorithm so that a numerical representation of these procedures is carried out. A comparison of the results for the different procedures is interesting for the global analysis. Furthermore, the continuous updating of the model provides an insightful logging of variable profiles such as density, void ratio and solid fraction profiles, total and excess pore pressure, stresses and strains. This will lead to a better understanding of complex phenomena such as the transient gradient in lateral pressures due to silo effect in saturated soils. Interesting model and literature comparisons for the self‐weight consolidation (Fredlund, Donaldson, & Gitirana, 2009) and the silo effect results (Puertos del Estado (2006), EuroCode (2006), Japan Tech, Stands. (2009)). This study closes with the design of a decantation column prototype with frictional walls as the main future line of research.

Aerodynamic loads on bluff bodies under wind gusts

Esta tesis doctoral se ha centrado en el estudio de las cargas aerodinámicas no estacionario en romos cuerpos o no aerodinámicos (bluff bodies). Con este objetivo se han identificado y analizado los siguientes puntos: -Caracterización del flujo medido con diferentes tipos de tubos de Pitot y anemómetro de hilo caliente en condiciones de flujo no estacionario inestable generado por un túnel aerodinamico de ráfagas. -Diseño e integración de los montajes experimentales requeridos para medir las cargas de viento internas y externas que actúan sobre los cuerpos romos en condiciones de flujo de viento con ráfagas. -Implementación de modelos matemáticos semi-empíricos basados en flujo potencial y las teorías fenomenológicas pertinentes para simular los resultados experimentales. -En diversan condiciones de flujo con ráfagas, la identificación y el análisis de la influencia de los parámetros obtenida a partir de los modelos teóricos desarrollados. -Se proponen estimaciones empíricas para averiguar los valores adecuados de los parámetros que influyente, mediante el ajuste de los resultados experimentales y los predichos teóricamente. Los montajes experimentales se has reakizado en un tunel aerodinamico de circuito abierto, provisto de baja velocidad, cámara de ensayes cerrada, un nuevo concepto de mecanismo generador de ráfaga sinusoidal, diseñado y construido en el Instituto de Microgravedad "Ignacio Da Riva" de la Universidad Politécnica de Madrid, (IDR / UPM). La principal característica de este túnel aerodynamico es la capacidad de generar un flujo con un perfil de velocidad uniforme y una fluctuación sinusoidal en el tiempo. Se han realizado pruebas experimentales para estudiar el efecto de los flujos no estacionarios en cuerpos romos situados en el suelo. Se han propuesto dos modelos teóricos para diterminar las cargas de presión externas e internas respectivamente. Con el fin de satisfacer la necesidad de la crea ráfagas de viento sinusoidales para comprobar las predicciones de los modelos teóricos, se han obtenido velocidades de hasta 30 m/s y frecuencias ráfaga de hasta 10 Hz. La sección de la cámara de ensayos es de 0,39 m x 0,54 m, dimensiónes adecuadas para llevar a cabo experimentos con modelos de ensayos. Se muestra que en la gama de parámetros explorados los resultados experimentales están en buen acuerdo con las predicciones de los modelos teóricos. Se han realizado pruebas experimentales para estudiar los efectos del flujo no estacionario, las cuales pueden ayudar a aclarar el fenómeno de las cargas de presión externa sobre los cuerpos romos sometidos a ráfagas de viento: y tambien para determinan las cargas de presión interna, que dependen del tamaño de los orificios de ventilación de la construcción. Por último, se ha analizado la contribución de los términos provenientes del flujo no estacionario, y se han caracterizado o los saltos de presión debido a la pérdida no estacionario de presión a través de los orificios de ventilación. ABSTRACT This Doctoral dissertation has been focused to study the unsteady aerodynamic loads on bluff bodies. To this aim the following points have been identified and analyzed: -Characterization of the flow measured with different types of Pitot tubes and hot wire anemometer at unsteady flow conditions generated by a gust wind tunnel. -Design and integrating of the experimental setups required to measure the internal and external wind loads acting on bluff bodies at gusty wind flow conditions. -Implementation of semi-empirical mathematical models based on potential flow and relevant phenomenological theories to simulate the experimental results.-At various gusty flow conditions, extracting and analyzing the influence of parameters obtained from the developed theoretical models. -Empirical estimations are proposed to find out suitable values of the influencing parameters, by fitting the experimental and theoretically predicted results. The experimental setups are performed in an open circuit, closed test section, low speed wind tunnel, with a new sinusoidal gust generator mechanism concept, designed and built at the Instituto de Microgravedad “Ignacio Da Riva” of the Universidad Politécnica de Madrid, (IDR/UPM). The main characteristic of this wind tunnel is the ability to generate a flow with a uniform velocity profile and a sinusoidal time fluctuation of the speed. Experimental tests have been devoted to study the effect of unsteady flows on bluff bodies lying on the ground. Two theoretical models have been proposed to measure the external and internal pressure loads respectively. In order to meet the need of creating sinusoidal wind gusts to check the theoretical model predictions, the gust wind tunnel maximum flow speed and, gust frequency in the test section have been limited to 30 m/s and 10 Hz, respectively have been obtained. The test section is 0.39 m × 0.54 m, which is suitable to perform experiments with testing models. It is shown that, in the range of parameters explored, the experimental results are in good agreement with the theoretical model predictions. Experimental tests have been performed to study the unsteady flow effects, which can help in clarifying the phenomenon of the external pressure loads on bluff bodies under gusty winds: and also to study internal pressure loads, which depend on the size of the venting holes of the building. Finally, the contribution of the unsteady flow terms in the theoretical model has been analyzed, and the pressure jumps due to the unsteady pressure losses through the venting holes have been characterized.

Análisis comparativo y nuevas estimaciones de las tasas de rebase en obras marítimas en grandes profundidades

El rebase se define como el transporte de una cantidad importante de agua sobre la coronación de una estructura. Por tanto, es el fenómeno que, en general, determina la cota de coronación del dique dependiendo de la cantidad aceptable del mismo, a la vista de condicionantes funcionales y estructurales del dique. En general, la cantidad de rebase que puede tolerar un dique de abrigo desde el punto de vista de su integridad estructural es muy superior a la cantidad permisible desde el punto de vista de su funcionalidad. Por otro lado, el diseño de un dique con una probabilidad de rebase demasiado baja o nula conduciría a diseños incompatibles con consideraciones de otro tipo, como son las estéticas o las económicas. Existen distintas formas de estudiar el rebase producido por el oleaje sobre los espaldones de las obras marítimas. Las más habituales son los ensayos en modelo físico y las formulaciones empíricas o semi-empíricas. Las menos habituales son la instrumentación en prototipo, las redes neuronales y los modelos numéricos. Los ensayos en modelo físico son la herramienta más precisa y fiable para el estudio específico de cada caso, debido a la complejidad del proceso de rebase, con multitud de fenómenos físicos y parámetros involucrados. Los modelos físicos permiten conocer el comportamiento hidráulico y estructural del dique, identificando posibles fallos en el proyecto antes de su ejecución, evaluando diversas alternativas y todo esto con el consiguiente ahorro en costes de construcción mediante la aportación de mejoras al diseño inicial de la estructura. Sin embargo, presentan algunos inconvenientes derivados de los márgenes de error asociados a los ”efectos de escala y de modelo”. Las formulaciones empíricas o semi-empíricas presentan el inconveniente de que su uso está limitado por la aplicabilidad de las fórmulas, ya que éstas sólo son válidas para una casuística de condiciones ambientales y tipologías estructurales limitadas al rango de lo reproducido en los ensayos. El objetivo de la presente Tesis Doctoral es el contrate de las formulaciones desarrolladas por diferentes autores en materia de rebase en distintas tipologías de diques de abrigo. Para ello, se ha realizado en primer lugar la recopilación y el análisis de las formulaciones existentes para estimar la tasa de rebase sobre diques en talud y verticales. Posteriormente, se llevó a cabo el contraste de dichas formulaciones con los resultados obtenidos en una serie de ensayos realizados en el Centro de Estudios de Puertos y Costas. Para finalizar, se aplicó a los ensayos de diques en talud seleccionados la herramienta neuronal NN-OVERTOPPING2, desarrollada en el proyecto europeo de rebases CLASH (“Crest Level Assessment of Coastal Structures by Full Scale Monitoring, Neural Network Prediction and Hazard Analysis on Permissible Wave Overtopping”), contrastando de este modo la tasa de rebase obtenida en los ensayos con este otro método basado en la teoría de las redes neuronales. Posteriormente, se analizó la influencia del viento en el rebase. Para ello se han realizado una serie de ensayos en modelo físico a escala reducida, generando oleaje con y sin viento, sobre la sección vertical del Dique de Levante de Málaga. Finalmente, se presenta el análisis crítico del contraste de cada una de las formulaciones aplicadas a los ensayos seleccionados, que conduce a las conclusiones obtenidas en la presente Tesis Doctoral. Overtopping is defined as the volume of water surpassing the crest of a breakwater and reaching the sheltered area. This phenomenon determines the breakwater’s crest level, depending on the volume of water admissible at the rear because of the sheltered area’s functional and structural conditioning factors. The ways to assess overtopping processes range from those deemed to be most traditional, such as semi-empirical or empirical type equations and physical, reduced scale model tests, to others less usual such as the instrumentation of actual breakwaters (prototypes), artificial neural networks and numerical models. Determining overtopping in reduced scale physical model tests is simple but the values obtained are affected to a greater or lesser degree by the effects of a scale model-prototype such that it can only be considered as an approximation to what actually happens. Nevertheless, physical models are considered to be highly useful for estimating damage that may occur in the area sheltered by the breakwater. Therefore, although physical models present certain problems fundamentally deriving from scale effects, they are still the most accurate, reliable tool for the specific study of each case, especially when large sized models are adopted and wind is generated Empirical expressions obtained from laboratory tests have been developed for calculating the overtopping rate and, therefore, the formulas obtained obviously depend not only on environmental conditions – wave height, wave period and water level – but also on the model’s characteristics and are only applicable in a range of validity of the tests performed in each case. The purpose of this Thesis is to make a comparative analysis of methods for calculating overtopping rates developed by different authors for harbour breakwater overtopping. First, existing equations were compiled and analysed in order to estimate the overtopping rate on sloping and vertical breakwaters. These equations were then compared with the results obtained in a number of tests performed in the Centre for Port and Coastal Studies of the CEDEX. In addition, a neural network model developed in the European CLASH Project (“Crest Level Assessment of Coastal Structures by Full Scale Monitoring, Neural Network Prediction and Hazard Analysis on Permissible Wave Overtopping“) was also tested. Finally, the wind effects on overtopping are evaluated using tests performed with and without wind in the physical model of the Levante Breakwater (Málaga).

Eliminación de nutrientes mediante tratamientos biopelícula : corrientes actuales y necesidades de investigación

Los tratamientos biopelícula fueron unos de los primeros tratamientos biológicos que se aplicaron en las aguas residuales. Los tratamientos biopelícula presentan importantes ventajas frente a los cultivos en suspensión, sin embargo, el control de los tratamientos biopelícula es complicado y su modelización también. Las bases teóricas del comportamiento de las biopelículas empezaron a desarrollarse fundamentalmente a partir de los años 80. Dado que el proceso es complejo con ecuaciones de difícil resolución, estas conceptualizaciones han sido consideradas durante años como ejercicios matemáticos más que como herramientas de diseño y simulación. Los diseños de los reactores estaban basados en experiencias de plantas piloto o en comportamientos empíricos de determinadas plantas. Las ecuaciones de diseño eran regresiones de los datos empíricos. La aplicabilidad de las ecuaciones se reducía a las condiciones particulares de la planta de la que provenían los datos empíricos. De tal forma que existía una gran variedad y diversidad de ecuaciones empíricas para cada tipo de reactor. La investigación médica durante los años 90 centró su atención en la formación y eliminación de las biopelículas. Gracias al desarrollo de nuevas prácticas de laboratorio que permitían estudiar el interior de las biopelículas y gracias también al aumento de la capacidad de los ordenadores, la simulación del comportamiento de las biopelículas tomó un nuevo impulso en esta década. El desarrollo de un tipo de biopelículas, fangos granulares, en condiciones aerobias realizando simultaneamente procesos de eliminación de nutrientes ha sido recientemente patentado. Esta patente ha recibido numerosos premios y reconocimientos internacionales tales como la Eurpean Invention Award (2012). En 1995 se descubrió que determinadas bacterias podían realizar un nuevo proceso de eliminación de nitrógeno denominado Anammox. Este nuevo tipo de proceso de eliminación de nitrógeno tiene el potencial de ofrecer importantes mejoras en el rendimiento de eliminación y en el consumo de energía. En los últimos 10 años, se han desarrollado una serie de tratamientos denominados “innovadores” de eliminación de nutrientes. Dado que no resulta posible el establecimiento de estas bacterias Anammox en fangos activos convencionales, normalmente se recurre al uso de cultivos biopelícula. La investigación se ha centrado en el desarrollo de estos procesos innovadores en cultivos biopelícula, en particular en los fangos granulares y MBBR e IFAs, con el objeto de establecer las condiciones bajo las cuales estos procesos se pueden desarrollar de forma estable. Muchas empresas y organizaciones buscan una segunda patente. Una cuestión principal en el desarrollo de estos procesos se encuentra la correcta selección de las condiciones ambientales y de operación para que unas bacterias desplacen a otras en el interior de las biopelículas. El diseño de plantas basado en cultivos biopelícula con procesos convencionales se ha realizado normalmente mediante el uso de métodos empíricos y semi-empíricos. Sin embargo, los criterios de selección avanzados aplicados en los Tratamientos Innovadores de Eliminación de Nitrógeno unido a la complejidad de los mecanismos de transporte de sustratos y crecimiento de la biomasa en las biopelículas, hace necesario el uso de herramientas de modelización para poder conclusiones no evidentes. Biofilms were one of the first biological treatments used in the wastewater treatment. Biofilms exhibit important advantages over suspended growth activated sludge. However, controlling biofilms growth is complicated and likewise its simulation. The theoretical underpinnings of biofilms performance began to be developed during 80s. As the equations that govern the growth of biofilms are complex and its resolution is challenging, these conceptualisations have been considered for years as mathematical exercises instead of practical design and simulation tools. The design of biofilm reactors has been based on performance information of pilot plants and specific plants. Most of the times, the designing equations were simple regressions of empirical data. The applicability of these equations were confined to the particular conditions of the plant from where the data came from. Consequently, there were a wide range of design equations for each type of reactor During 90s medical research focused its efforts on how biofilm´s growth with the ultimate goal of avoiding it. Thanks to the development of new laboratory techniques that allowed the study the interior of the biofilms and thanks as well to the development of the computers, simulation of biofilms’ performance had a considerable evolution during this decade. In 1995 it was discovered that certain bacteria can carry out a new sort of nutrient removal process named Anammox. This new type of nutrient removal process potentially can enhance considerably the removal performance and the energy consumption. In the last decade, it has been developed a range of treatments based on the Anammox generally named “Innovative Nutrient Removal Treatments”. As it is not possible to cultivate Anammox bacteria in activated sludge, normally scientists and designers resort to the use of biofilms. A critical issue in the development of these innovative processes is the correct selection of environment and operation conditions so as to certain bacterial population displace to others bacteria within the biofilm. The design of biofilm technology plants is normally based on the use of empirical and semi-empirical methods. However, the advanced control strategies used in the Innovative Nutrient Removal Processes together with the complexity of the mass transfer and biomass growth in biofilms, require the use of modeling tools to be able to set non evident conclusions.

Model of the aerodynamic behavior of a pararotor

Asimple semi-empirical model for the aerodynamic behavior of a low-aspect ratio pararotor in autorotation at low Reynolds numbers is presented. The paper is split into three sections: Sec. II deals with the theoretical model derivation, Sec. III deals with the wind-tunnel measurements needed for tuning the theoretical model, and Sec. IV deals with the tuning between the theoretical model and the experimental data. The study is focused on the effect of both the blade pitch angle and the blade roughness and also on the stream velocity, on the rotation velocity, and on the drag of a model. Flow pattern visualizations have also been performed. The value of the free aerodynamic parameters of the semi-empirical model that produces the best fit with the experimental results agrees with the expected ones for the blades at the test conditions. Finally, the model is able to describe the behavior of a pararotor in autorotation that rotates fixed to a shaft, validated for a range of blade pitch angles. The movement of the device is found to be governed by a reduced set of dimensionless parameters.

Modelo computacional para avaliação do desempenho hidrodinâmico de embarcações de planeio em águas calmas.

Em geral, uma embarcação de planeio é projetada para atingir elevados níveis de velocidade. Esse atributo de desempenho está diretamente relacionado ao porte da embarcação e à potência instalada em sua planta propulsiva. Tradicionalmente, durante o projeto de uma embarcação, as análises de desempenho são realizadas através de resultados de embarcações já existentes, retirados de séries sistemáticas ou de embarcações já desenvolvidas pelo estaleiro e/ou projetista. Além disso, a determinação dos atributos de desempenho pode ser feita através de métodos empíricos e/ou estatísticos, onde a embarcação é representada através de seus parâmetros geométricos principais; ou a partir de testes em modelos em escala reduzida ou protótipos. No caso específico de embarcações de planeio, o custo dos testes em escala reduzida é muito elevado em relação ao custo de projeto. Isso faz com que a maioria dos projetistas não opte por ensaios experimentais das novas embarcações em desenvolvimento. Ao longo dos últimos anos, o método de Savitsky foi largamente utilizado para se realizar estimativas de potência instalada de uma embarcação de planeio. Esse método utiliza um conjunto de equações semi-empíricas para determinar os esforços atuantes na embarcação, a partir dos quais é possível determinar a posição de equilíbrio de operação e a força propulsora necessária para navegar em uma dada velocidade. O método de Savitsky é muito utilizado nas fases iniciais de projeto, onde a geometria do casco ainda não foi totalmente definida, pois utiliza apenas as características geométricas principais da embarcação para realização das estimativas de esforços. À medida que se avança nas etapas de projeto, aumenta o detalhamento necessário das estimativas de desempenho. Para a realização, por exemplo, do projeto estrutural é necessária uma estimativa do campo de pressão atuante no fundo do casco, o qual não pode ser determinado pelo método de Savitsky. O método computacional implementado nesta dissertação, tem o objetivo de determinar as características do escoamento e o campo de pressão atuante no casco de uma embarcação de planeio navegando em águas calmas. O escoamento é determinado através de um problema de valor de contorno, no qual a superfície molhada no casco é considerada um corpo esbelto. Devido ao uso da teoria de corpo esbelto o problema pode ser tratado, separadamente, em cada seção, onde as condições de contorno são forçadamente respeitadas através de uma distribuição de vórtices.

Developments in the Theory of X-ray Absorption and Compton Scattering.

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

Electronic structure methods applied to gas-carbon reactions

A review is given on the fundamental studies of gas-carbon reactions using electronic structure methods in the last several decades. The three types of electronic structure methods including semi-empirical, ab initio and density functional theory, methods are briefly introduced first, followed by the studies on carbon reactions with hydrogen and oxygen-containing gases (non-catalysed and catalysed). The problems yet to solve and possible promising directions are discussed. (C) 2002 Elsevier Science Ltd. All rights reserved.

Bounding film drainage in common thin films

A review of thin film drainage models is presented in which the predictions of thinning velocities and drainage times are compared to reported values on foam and emulsion films found in the literature. Free standing films with tangentially immobile interfaces and suppressed electrostatic repulsion are considered, such as those studied in capillary cells. The experimental thinning velocities and drainage times of foams and emulsions are shown to be bounded by predictions from the Reynolds and the theoretical MTsR equations. The semi-empirical MTsR and the surface wave equations were the most consistently accurate with all of the films considered. These results are used in an accompanying paper to develop scaling laws that bound the critical film thickness of foam and emulsion films. (c) 2005 Elsevier B.V. All rights reserved.

A novel and rational approach towards designing aluminium chelators

Aluminium (Al) is known to be neurotoxic and has been associated with the aetiology of Alzheimer's Disease. To date, only desferrioxamine (DFO), a trihydroxamic acid siderophore has been used in the clinical environment for the removal of Al from the body. However, this drug is expensive, orally inactive and is associated with many side effects. These studies employed a theoretical approach, with the use of quantum mechanics (QM) via semi-empirical molecular orbital (MO) calculations, and a practical approach using U87-MG glioblastoma cells as a model for evaluating the influence of potential chelators on the passage of aluminium into cells. Preliminary studies involving the Cambridge Structural Database (CSD) identified that Al prefers binding to bidentate ligands in a 3:1 manner, whereby oxygen was the exclusive donating atom. Statistically significant differences in M-O bond lengths when compared to other trivalent metal ions such as Fe3+ were established and used as an acceptance criterion for subsequent MO calculations. Of the semi-empirical methods parameterised for Al, the PM3 Hamiltonian was found to give the most reliable final optimised geometries of simple 3:1 Al complexes. Consequently the PM3 Hamiltonian was used for evaluating the Hf of 3:1 complexes with more complicated ligands. No correlation exists between published stability constants and individual parameters calculated via PM3 optimisations, although investigation of the dicarboxylates reveals a correlation of 0.961 showing promise for affinity prediction of closely related ligands. A simple and inexpensive morin spectrofluorescence assay has been developed and optimised producing results comparable to atomic absorption spectroscopy methods for the quantitative analysis of Al. This assay was used in subsequent in vitro models, initially on E. coli, which indicated that Al inhibits the antimicrobial action of ciprofloxacin, a potent quinolone antibiotic. Ensuing studies using the second model, U87-MG cells, investigated the influence of chelators on the transmembrane transport of Al, identifying 1,2-diethylhydroxypyridin-4-one as a ligand showing greatest potential for chelating Al in the clinical situation. In conclusion, these studies have explored semi-empirical MO Hamiltonians and an in-vitro U87-MG cell line, both as possible methods for predicting effective chelators of Al.

Non-classical inhibitors of dihydrofolate reductase

This thesis comprises two main objectives. The first objective involved the stereochemical studies of chiral 4,6-diamino-1-aryl-1,2-dihydro-s-triazines and an investigation on how the different conformations of these stereoisomers may affect their binding affinity to the enzyme dihydrofolate reductase (DHFR). The ortho-substituted 1-aryl-1,2-dihydro-s-triazines were synthesised by the three component method. An ortho-substitution at the C6' position was observed when meta-azidocycloguanil was decomposed in acid. The ortho-substituent restricts free rotation and this gives rise to atropisomerism. Ortho-substituted 4,6-diamino-1-aryl-2-ethyl-1,2-dihydro-2-methyl-s-triazine contains two elements of chirality and therefore exists as four stereoisomers: (S,aR), (R,aS), (R,aR) and (S,aS). The energy barriers to rotation of these compounds were calculated by a semi-empirical molecular orbital program called MOPAC and they were found to be in excess of 23 kcal/mol. The diastereoisomers were resolved and enriched by C18 reversed phase h.p.l.c. Nuclear overhauser effect experiments revealed that (S,aR) and (R,aS) were the more stable pair of stereoisomers and therefore existed as the major component. The minor diastereoisomers showed greater binding affinity for the rat liver DHFR in in vitro assay. The second objective entailed the investigation into the possibility of retaining DHFR inhibitory activity by replacing the classical diamino heterocyclic moiety with an amidinyl group. 4-Benzylamino-3-nitro-N,N-dimethyl-phenylamidine was synthesised in two steps. One of the two phenylamidines indicated weak inhibition against the rat liver DHFR. This weak activity may be due to the failure of the inhibitor molecule to form strong hydrogen bonds with residue Glu-30 at the active site of the enzyme.

An Overview of Modelling Bulgarian Wildland Fire Behaviour by Application of a Mathematical Game Method and WRF-Fire Models

This paper presents the main achievements of the author’s PhD dissertation. The work is dedicated to mathematical and semi-empirical approaches applied to the case of Bulgarian wildland fires. After the introductory explanations, short information from every chapter is extracted to cover the main parts of the obtained results. The methods used are described in brief and main outcomes are listed. ACM Computing Classification System (1998): D.1.3, D.2.0, K.5.1.

Computational modeling of biodegradable starch based polymer composites

Purpose. The goal of this study is to improve the favorable molecular interactions between starch and PPC by addition of grafting monomers MA and ROM as compatibilizers, which would advance the mechanical properties of starch/PPC composites. ^ Methodology. DFT and semi-empirical methods based calculations were performed on three systems: (a) starch/PPC, (b) starch/PPC-MA, and (c) starch-ROM/PPC. Theoretical computations involved the determination of optimal geometries, binding-energies and vibrational frequencies of the blended polymers. ^ Findings. Calculations performed on five starch/PPC composites revealed hydrogen bond formation as the driving force behind stable composite formation, also confirmed by the negative relative energies of the composites indicating the existence of binding forces between the constituent co-polymers. The interaction between starch and PPC is also confirmed by the computed decrease in stretching CO and OH group frequencies participating in hydrogen bond formation, which agree qualitatively with the experimental values. ^ A three-step mechanism of grafting MA on PPC was proposed to improve the compatibility of PPC with starch. Nine types of 'blends' produced by covalent bond formation between starch and MA-grafted PPC were found to be energetically stable, with blends involving MA grafted at the 'B' and 'C' positions of PPC indicating a binding-energy increase of 6.8 and 6.2 kcal/mol, respectively, as compared to the non-grafted starch/PPC composites. A similar increase in binding-energies was also observed for three types of 'composites' formed by hydrogen bond formation between starch and MA-grafted PPC. ^ Next, grafting of ROM on starch and subsequent blend formation with PPC was studied. All four types of blends formed by the reaction of ROM-grafted starch with PPC were found to be more energetically stable as compared to the starch/PPC composite and starch/PPC-MA composites and blends. A blend of PPC and ROM grafted at the ' a&d12; ' position on amylose exhibited a maximal increase of 17.1 kcal/mol as compared with the starch/PPC-MA blend. ^ Conclusions. ROM was found to be a more effective compatibilizer in improving the favorable interactions between starch and PPC as compared to MA. The ' a&d12; ' position was found to be the most favorable attachment point of ROM to amylose for stable blend formation with PPC.^