The Role of Hydrogen Bond in Designing Molecular Optical Materials

In this perspective article, we revise some of the empirical and semi-empirical strategies for predicting how hydrogen bonding affects molecular and atomic polarizabilities in aggregates. We use p-nitroaniline and hydrated oxalic acid as working examples to illustrate the enhancement of donor and acceptor functional-group polarizabilities and their anisotropy. This is significant for the evaluation of electrical susceptibilities in crystals; and the properties derived from them like the refractive indices.

Interpretación y traducción de las culturas : Las categorías del pensamiento y discurso antropológicos

Fundamento epistemológico de la antropología cultural y social, la relación establecida entre un conjunto de manifestaciones culturales indígenas y nuestra propia cultura académica puede verse en términos de traducción. Gracias a la mirada crítica que la antropología dirige actualmente hacia sus procedimientos, podemos interrogarnos sobre el papel que juegan las categorías semi-empíricas, las frases retóricas y las posturas enunciativas en la discursivización que depende del triángulo semiótico.

Interpretación y traducción de las culturas : Las categorías del pensamiento y discurso antropológicos

Fundamento epistemológico de la antropología cultural y social, la relación establecida entre un conjunto de manifestaciones culturales indígenas y nuestra propia cultura académica puede verse en términos de traducción. Gracias a la mirada crítica que la antropología dirige actualmente hacia sus procedimientos, podemos interrogarnos sobre el papel que juegan las categorías semi-empíricas, las frases retóricas y las posturas enunciativas en la discursivización que depende del triángulo semiótico.

Interpretación y traducción de las culturas : Las categorías del pensamiento y discurso antropológicos

Fundamento epistemológico de la antropología cultural y social, la relación establecida entre un conjunto de manifestaciones culturales indígenas y nuestra propia cultura académica puede verse en términos de traducción. Gracias a la mirada crítica que la antropología dirige actualmente hacia sus procedimientos, podemos interrogarnos sobre el papel que juegan las categorías semi-empíricas, las frases retóricas y las posturas enunciativas en la discursivización que depende del triángulo semiótico.

Physical properties of ODP Sites 123-765 and 123-766

During Ocean Drilling Program Leg 123, two sites were drilled in the deep Indian Ocean. Physical properties were measured in soft Quaternary and Lower Cretaceous sediments to relatively fresh, glass-bearing pillow lavas and massive basalts. Porosities ranged from 89% near the seafloor to 1.6% for the dense basalts. This self-consistent set of measurements permitted some descriptive models of physical properties to be more rigorously tested than before. Predictive relationships between porosity and compressional-wave velocity have generally been based upon the Wyllie time average equation. However, this equation does not adequately describe the actual relationship between these two parameters, and many have attempted to improve it. In most cases, models were derived by testing them against a set of data representing a relatively narrow range of porosity values. Similarly, the use of the Wyllie equation has often been justified by a pseudolinear fit to the data over a narrow range of porosity values. The limitations of the Wyllie relationship have been re-emphasized here. A semi-empirical acoustic impedance equation is developed that provides a more accurate porosity-velocity transform, using realistic material parameters, than has hitherto been possible. A closer correlation can be achieved with this semi-empirical relationship than with more theoretically based equations. In addition, a satisfactory empirical equation can be used to describe the relationship between thermal conductivity and porosity. If enough is known about core sample lithologies to provide estimates of the matrix and pore water parameters, then these predictive equations enable one to describe completely the behavior of a saturated rock core in terms of compressional-wave velocity, thermal conductivity, porosity, and bulk density.

Stark Broadening of Sn III Spectral Lines of Astrophysical Interest: Predictions and Regularities

The determination of the Stark broadening parameters of Sn ions is useful for astrophysicists interested in the determination of the density of electrons in stellar atmospheres. In this paper, we report on the calculated values of the Stark broadening parameters for 171 lines of Sn iii arising from 4d105sns (n= 6–9), 4d105snp (n= 5, 6), 4d105p2, 4d105snd (n= 5–7), 4d105s4f and 4d105s5g. Stark linewidths and line shifts are presented for an electron density of 1023 m−3 and temperatures T= 11 000–75 000 K. These have been calculated using a semi-empirical approach, with a set of wavefunctions obtained from Hartree–Fock relativistic calculations, including core polarization effects. The results obtained have been compared with available experimental data. These can be used to consider the influence of Stark broadening effects in A-type stellar atmospheres

Molecular Dynamics Simulations of Lead and Lithium in Liquid Phase

Pb17Li is today a reference breeder material in diverse fusion R&D programs worldwide. Extracting dynamic and structural properties of liquid LiPb mixtures via molecular dynamics simulations, represent a crucial step for multiscale modeling efforts in order to understand the suitability of this compound for future Nuclear Fusion technologies. At present a Li-Pb cross potential is not available in the literature. Here we present our first results on the validation of two semi-empirical potentials for Li and Pb in liquid phase. Our results represent the establishment of a solid base as a previous but crucial step to implement a LiPb cross potential. Structural and thermodynamical analyses confirm that the implemented potentials for Li and Pb are realistic to simulate both elements in the liquid phase.

Molecular dynamics simulations of lead and lithium in liquid phase

Pb17Li is today a reference breeder material in diverse fusion R&D programs worldwide. Extracting dynamic and structural properties of liquid LiPb mixtures via molecular dynamics simulations, represent a crucial step for multiscale modeling efforts in order to understand the suitability of this compound for future Nuclear Fusion technologies. At present a Li-Pb cross potential is not available in the literature. Here we present our first results on the validation of two semi-empirical potentials for Li and Pb in liquid phase. Our results represent the establishment of a solid base as a previous but crucial step to implement a LiPb cross potential. Structural and thermodynamical analyses confirm that the implemented potentials for Li and Pb are realistic to simulate both elements in the liquid phase.

Li & Pb MD Sinulations

Pb17Li is today a reference breeder material in diverse fusion R&D programs worldwide. Extracting dynamic and structural properties of liquid LiPb mixtures via molecular dynamics simulations, represent a crucial step for multiscale modeling efforts in order to understand the suitability of this compound for future Nuclear Fusion technologies. At present a Li-Pb cross potential is not available in the literature. Here we present our first results on the validation of two semi-empirical potentials for Li and Pb in liquid phase. Our results represent the establishment of a solid base as a previous but crucial step to implement a LiPb cross potential. Structural and thermodynamical analyses confirm that the implemented potentials for Li and Pb are realistic to simulate both elements in the liquid phase.

Face Lift Surgery for Reconstructed Virtual Humans

We introduce an innovative, semi-automatic method to transform low resolution facial meshes into high definition ones, based on the tailoring of a generic, neutral human head model, designed by an artist, to fit the facial features of a specific person. To determine these facial features we need to select a set of "control points" (corners of eyes, lips, etc.) in at least two photographs of the subject's face. The neutral head mesh is then automatically reshaped according to the relation between the control points in the original subject's mesh through a set of transformation pyramids. The last step consists in merging both meshes and filling the gaps that appear in the previous process. This algorithm avoids the use of expensive and complicated technologies to obtain depth maps, which also need to be meshed later.

Theoretical Stark broadening parameters of Pb V spectral lines

In this paper, we report calculated values of the Stark widths and shifts for 72 spectral lines of Pb v. They were calculated using the Griem semi-empirical approach. A set of wavefunctions obtained from Hartree–Fock relativistic calculations including core polarization effects was used. Stark widths and shifts corresponding to lines arising from 5d9ns (n = 7, 8), 5d9 6p, 5d9 6d and 5d9 5f configurations of Pb v. Stark widths and shifts are presented for an electron density of 1017 cm−3 and temperatures T = 1.6–5.0 (104 K). The 2142.5, 2167.9 and 2278.6 Å lines of Pb v recently measured are included in our calculations. In this case, we have included for comparison calculations without core polarization effects. There is good agreement between our calculations and the above-cited experimental values.

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.

High-quality conforming hexahedral meshes of patient-specific abdominal aortic aneurysms including their intraluminal thrombi

In order to perform finite element (FE) analyses of patient-specific abdominal aortic aneurysms, geometries derived from medical images must be meshed with suitable elements. We propose a semi-automatic method for generating conforming hexahedral meshes directly from contours segmented from medical images. Magnetic resonance images are generated using a protocol developed to give the abdominal aorta high contrast against the surrounding soft tissue. These data allow us to distinguish between the different structures of interest. We build novel quadrilateral meshes for each surface of the sectioned geometry and generate conforming hexahedral meshes by combining the quadrilateral meshes. The three-layered morphology of both the arterial wall and thrombus is incorporated using parameters determined from experiments. We demonstrate the quality of our patient-specific meshes using the element Scaled Jacobian. The method efficiently generates high-quality elements suitable for FE analysis, even in the bifurcation region of the aorta into the iliac arteries. For example, hexahedral meshes of up to 125,000 elements are generated in less than 130 s, with 94.8 % of elements well suited for FE analysis. We provide novel input for simulations by independently meshing both the arterial wall and intraluminal thrombus of the aneurysm, and their respective layered morphologies.

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).