Slope estimation in a parametric measurement error model: A simulation study

In regression analysis, covariate measurement error occurs in many applications. The error-prone covariates are often referred to as latent variables. In this proposed study, we extended the study of Chan et al. (2008) on recovering latent slope in a simple regression model to that in a multiple regression model. We presented an approach that applied the Monte Carlo method in the Bayesian framework to the parametric regression model with the measurement error in an explanatory variable. The proposed estimator applied the conditional expectation of latent slope given the observed outcome and surrogate variables in the multiple regression models. A simulation study was presented showing that the method produces estimator that is efficient in the multiple regression model, especially when the measurement error variance of surrogate variable is large.^

Geographical simulation analysis for logistics enhancement in Asia

This paper presents a simulation of the reduction of several components in trade cost for Asia and examines its impact on the economy. Our simulation model based on the new economic geography embraces seven sectors, including manufacturing and non-manufacturing sectors, and 1,715 regions in 18 countries/economies in Asia, in addition to the two economies of the US and the European Union. The geographical course of transactions among regions is modeled as determined based on firms’ modal choice. The model also includes estimates of some border cost measures such as tariff rates, non-tariff barriers, other border clearance costs, transshipment costs and so on. Our simulation analysis for Asia includes several scenarios involving the improvement/development of routes and the reduction of the above-mentioned border cost. We have shown that the contribution of physical and non-physical infrastructure improvements conducted together is larger than the sum of the contribution by each when conducted independently.

Comparing the economic impacts of Asian integration by computational simulation analysis

The Geographical Simulation Model developed by IDE-JETRO (IDE-GSM) is a computer simulation model based on spatial economics. IDE-GSM enables us to predict the economic impacts of various trade and transport facilitation measures. Here, we mainly compare the prioritized projects of the Master Plan on ASEAN Connectivity (MPAC) and the Comprehensive Asia Development Plan (CADP). MPAC focus on specific hard or soft infrastructure projects that connect one ASEAN member state to another while the CADP emphasizes the importance of economic corridors or linkages between a large cluster and another cluster. As compared with MPAC projects, the simulation analysis shows that CADP projects have much larger positive impacts on ASEAN countries.

Simulation of a mechanical thrombectomy device based in the use of self-expandable stents for the blood clots extraction

Recently, we have presented some studies concerning the analysis, design and optimization of one experimental device developed in the UK - GPTAD - which has been designed to remove blood clots without the need to make contact with the clot itself, thereby potentially reducing the risk of problems such as downstream embolisation. Based on the idea of a modification of the previous device, in this work, we present a model based in the use of stents like the SolitaireTM FR, which is in contact with the clot itself. In the case of such devices, the stent is self-expandable and the extraction of the blood clot is faciliatated by the stent, which must be inside the clot. Such stents are generally inserted in position by using the guidewire inserted into the catheter. This type of modeling could potentially be useful in showing how the blood clot is moved by the various different forces involved. The modelling has been undertaken by analyzing the resistances, compliances and inertances effects. We model an artery and blood clot for range of forces for the guidewire. In each case we determine the interaction between blood clot, stent and artery.

Monte Carlo simulation of recrystallization

A Monte Carlo computer simulation technique, in which a continuum system is modeled employing a discrete lattice, has been applied to the problem of recrystallization. Primary recrystallization is modeled under conditions where the degree of stored energy is varied and nucleation occurs homogeneously (without regard for position in the microstructure). The nucleation rate is chosen as site saturated. Temporal evolution of the simulated microstructures is analyzed to provide the time dependence of the recrystallized volume fraction and grain sizes. The recrystallized volume fraction shows sigmoidal variations with time. The data are approximately fit by the Johnson-Mehl-Avrami equation with the expected exponents, however significant deviations are observed for both small and large recrystallized volume fractions. Under constant rate nucleation conditions, the propensity for irregular grain shapes is decreased and the density of two sided grains increases.

Crack mechanical failure in lithium niobate crystal under ion irradiation; novel simulation by extended finite elements

Swift heavy ion irradiation (ions with mass heavier than 15 and energy exceeding MeV/amu) transfer their energy mainly to the electronic system with small momentum transfer per collision. Therefore, they produce linear regions (columnar nano-tracks) around the straight ion trajectory, with marked modifications with respect to the virgin material, e.g., phase transition, amorphization, compaction, changes in physical or chemical properties. In the case of crystalline materials the most distinctive feature of swift heavy ion irradiation is the production of amorphous tracks embedded in the crystal. Lithium niobate is a relevant optical material that presents birefringence due to its anysotropic trigonal structure. The amorphous phase is certainly isotropic. In addition, its refractive index exhibits high contrast with those of the crystalline phase. This allows one to fabricate waveguides by swift ion irradiation with important technological relevance. From the mechanical point of view, the inclusion of an amorphous nano-track (with a density 15% lower than that of the crystal) leads to the generation of important stress/strain fields around the track. Eventually these fields are the origin of crack formation with fatal consequences for the integrity of the samples and the viability of the method for nano-track formation. For certain crystal cuts (X and Y), these fields are clearly anisotropic due to the crystal anisotropy. We have used finite element methods to calculate the stress/strain fields that appear around the ion-generated amorphous nano-tracks for a variety of ion energies and doses. A very remarkable feature for X cut-samples is that the maximum shear stress appears on preferential planes that form +/-45º with respect to the crystallographic planes. This leads to the generation of oriented surface cracks when the dose increases. The growth of the cracks along the anisotropic crystal has been studied by means of novel extended finite element methods, which include cracks as discontinuities. In this way we can study how the length and depth of a crack evolves as function of the ion dose. In this work we will show how the simulations compare with experiments and their application in materials modification by ion irradiation.

Unidad de efectos de audio en Simulink

La tecnología moderna de computación ha permitido cambiar radicalmente la investigación tecnológica en todos los ámbitos. El proceso general utilizado previamente consistía en el desarrollo de prototipos analógicos, creando múltiples versiones del mismo hasta llegar al resultado adecuado. Este es un proceso costoso a nivel económico y de carga de trabajo. Es por ello por lo que el proceso de investigación actual aprovecha las nuevas tecnologías para lograr el objetivo final mediante la simulación. Gracias al desarrollo de software para la simulación de distintas áreas se ha incrementado el ritmo de crecimiento de los avances tecnológicos y reducido el coste de los proyectos en investigación y desarrollo. La simulación, por tanto, permite desarrollar previamente prototipos simulados con un coste mucho menor para así lograr un producto final, el cual será llevado a cabo en su ámbito correspondiente. Este proceso no sólo se aplica en el caso de productos con circuitería, si bien es utilizado también en productos programados. Muchos de los programas actuales trabajan con algoritmos concretos cuyo funcionamiento debe ser comprobado previamente, para después centrarse en la codificación del mismo. Es en este punto donde se encuentra el objetivo de este proyecto, simular algoritmos de procesado digital de la señal antes de la codificación del programa final. Los sistemas de audio están basados en su totalidad en algoritmos de procesado de la señal, tanto analógicos como digitales, siendo estos últimos los que están sustituyendo al mundo analógico mediante los procesadores y los ordenadores. Estos algoritmos son la parte más compleja del sistema, y es la creación de nuevos algoritmos la base para lograr sistemas de audio novedosos y funcionales. Se debe destacar que los grupos de desarrollo de sistemas de audio presentan un amplio número de miembros con cometidos diferentes, separando las funciones de programadores e ingenieros de la señal de audio. Es por ello por lo que la simulación de estos algoritmos es fundamental a la hora de desarrollar nuevos y más potentes sistemas de audio. Matlab es una de las herramientas fundamentales para la simulación por ordenador, la cual presenta utilidades para desarrollar proyectos en distintos ámbitos. Sin embargo, en creciente uso actualmente se encuentra el software Simulink, herramienta especializada en la simulación de alto nivel que simplifica la dificultad de la programación en Matlab y permite desarrollar modelos de forma más rápida. Simulink presenta una completa funcionalidad para el desarrollo de algoritmos de procesado digital de audio. Por ello, el objetivo de este proyecto es el estudio de las capacidades de Simulink para generar sistemas de audio funcionales. A su vez, este proyecto pretende profundizar en los métodos de procesado digital de la señal de audio, logrando al final un paquete de sistemas de audio compatible con los programas de edición de audio actuales. ABSTRACT. Modern computer technology has dramatically changed the technological research in multiple areas. The overall process previously used consisted of the development of analog prototypes, creating multiple versions to reach the proper result. This is an expensive process in terms of an economically level and workload. For this reason actual investigation process take advantage of the new technologies to achieve the final objective through simulation. Thanks to the software development for simulation in different areas the growth rate of technological progress has been increased and the cost of research and development projects has been decreased. Hence, simulation allows previously the development of simulated protoypes with a much lower cost to obtain a final product, which will be held in its respective field. This process is not only applied in the case of circuitry products, but is also used in programmed products. Many current programs work with specific algorithms whose performance should be tested beforehand, which allows focusing on the codification of the program. This is the main point of this project, to simulate digital signal processing algorithms before the codification of the final program. Audio systems are entirely based on signal processing, both analog and digital systems, being the digital systems which are replacing the analog world thanks to the processors and computers. This algorithms are the most complex part of every system, and the creation of new algorithms is the most important step to achieve innovative and functional new audio systems. It should be noted that development groups of audio systems have a large number of members with different roles, separating them into programmers and audio signal engineers. For this reason, the simulation of this algorithms is essential when developing new and more powerful audio systems. Matlab is one of the most important tools for computer simulation, which has utilities to develop projects in different areas. However, the use of the Simulink software is constantly growing. It is a simulation tool specialized in high-level simulations which simplifies the difficulty of programming in Matlab and allows the developing of models faster. Simulink presents a full functionality for the development of algorithms for digital audio processing. Therefore, the objective of this project is to study the posibilities of Simulink to generate funcional audio systems. In turn, this projects aims to get deeper into the methods of digital audio signal processing, making at the end a software package of audio systems compatible with the current audio editing software.

Neuronanatomy, neurology and Bayesian networks

Bayesian networks are data mining models with clear semantics and a sound theoretical foundation. In this keynote talk we will pinpoint a number of neuroscience problems that can be addressed using Bayesian networks. In neuroanatomy, we will show computer simulation models of dendritic trees and classification of neuron types, both based on morphological features. In neurology, we will present the search for genetic biomarkers in Alzheimer's disease and the prediction of health-related quality of life in Parkinson's disease. Most of these challenging problems posed by neuroscience involve new Bayesian network designs that can cope with multiple class variables, small sample sizes, or labels annotated by several experts.

Estudio y validación experimental del efecto de aire interno en un perfil aerodinámico hueco

La presente investigación se llevó a cabo en la Universidad Politécnica de Madrid (España) conjuntamente con la Universidad Nacional Experimental del Táchira (Venezuela). El estudio consistió en diseñar una cavidad interna dentro del perfil aerodinámico 2415-3s, el cual fue desarrollado en la Universidad Técnica Checa (Praga, República Checa). Se realizó un estudio computacional, mediante la técnica del CFD, de diferentes modelos de cavidades internas en este perfil, para seleccionar el diseño más adecuado, fabricando un prototipo en 3D; logrando de esta manera validar la simulación computacional con los datos experimentales obtenidos con los ensayos en el túnel de viento AF6109 de la Universidad Nacional Experimental del Táchira. También se aplicaron técnicas de visualización en el túnel de viento, como líneas de corriente de humo y películas de aceite sobre el perfil aerodinámico. Dicho procedimiento permitió corroborar la validación de la simulación computacional. El perfil aerodinámico seleccionado se denominó 2415-3s-TC, cuya característica principal consiste en tres canales independientes entre sí, alojados dentro de la cavidad interna, permitiendo que el flujo de aire forzado a través de la cavidad, cambiara de dirección, para desembocar lo más tangencialmente, así como, lo más perpendicularmente posible al escalón del perfil aerodinámico 2415-3s. Esta configuración de diseñó permitió elevar el coeficiente de sustentación para ángulos de ataque mayores a 8º, así como para ángulos cercanos al ángulo crítico. ABSTRACT This research was conducted at the Polytechnic University of Madrid (Spain) together with the National Experimental University of Táchira (Venezuela). The study was to design an internal cavity within the airfoil 2415-3s, which was developed in the Czech Technical University (Prague, Czech Republic). A computational study was performed using CFD technique, different models of internal cavities in the profile to select the most appropriate design, manufacturing a prototype 3D; thus achieving validate the computer simulation with experimental data obtained from the tests in the wind tunnel AF6109 of the National Experimental University of Táchira. Visualization techniques were also applied in the wind tunnel, as streamlines smoke and oil films on the airfoil. This procedure corroborated validation of computational simulation. The airfoil selected denominated 2415-3s-TC, whose main characteristic consists of three independent channels each other, housed within the inner cavity, allowing the forced air flow through the cavity, change direction, to lead as more tangentially and, as perpendicular as possible to the step 2415-3s aerofoil. This configuration designed allowed increasing the lift coefficient for higher angles of attack to 8º, and for angles near the critical angle.

Construcción modular ligera energéticamente eficiente

Esta tesis trata sobre la construcción modular ligera, dentro del contexto de la eficiencia energética y de cara a los conceptos de nZEB (near Zero Energy Building) y NZEB (Net Zero Energy Building) que se manejan en el ámbito europeo y específicamente dentro del marco regulador de la Directiva 2010/31 UE. En el contexto de la Unión Europea, el sector de la edificación representa el 40% del total del consumo energético del continente. Asumiendo la necesidad de reducir este consumo se han planteado, desde los organismos de dirección europeos, unos objetivos (objetivos 20-20-20) para hacer más eficiente el parque edificatorio. Estos objetivos, que son vinculantes en términos de legislación, comprometen a todos los estados miembros a conseguir la meta de reducción de consumo y emisiones de GEI (Gases de Efecto Invernadero) antes del año 2020. Estos conceptos de construcción modular ligera (CML) y eficiencia energética no suelen estar asociados por el hecho de que este tipo de construcción no suele estar destinada a un uso intensivo y no cuenta con unos cerramientos con niveles de aislamiento de acuerdo a las normativas locales o códigos de edificación de cada país. El objetivo de nZEB o NZEB, e incluso Energy Plus, según sea el caso, necesariamente (y así queda establecido en las normativas), dependerá no sólo de la mejora de los niveles de aislamiento de los edificios, sino también de la implementación de sistemas de generación renovables, independientemente del tipo de sistema constructivo con el que se trabaje e incluso de la tipología edificatoria. Si bien es cierto que los niveles de industrialización de la sociedad tecnológica actual han alcanzado varias de las fases del proceso constructivo - sobre todo en cuanto a elementos compositivos de los edificios- también lo es el hecho de que las cotas de desarrollo conseguidas en el ámbito de la construcción no llegan al nivel de evolución que se puede apreciar en otros campos de las ingenierías como la aeronáutica o la industria del automóvil. Aunque desde finales del siglo pasado existen modelos y proyectos testimoniales de construcción industrializada ligera (CIL) e incluso ya a principios del siglo XX, ejemplos de construcción modular ligera (CML), como la Casa Voisin, la industrialización de la construcción de edificios no ha sido una constante progresiva con un nivel de comercialización equiparable al de la construcción masiva y pesada. Los términos construcción industrializada, construcción prefabricada, construcción modular y construcción ligera, no siempre hacen referencia a lo mismo y no siempre son sinónimos entre sí. Un edificio puede ser prefabricado y no ser modular ni ligero y tal es el caso, por poner un ejemplo, de la construcción con paneles de hormigón prefabricado. Lo que sí es una constante es que en el caso de la construcción modular ligera, la prefabricación y la industrialización, casi siempre vienen implícitas en muchos ejemplos históricos y actuales. Con relación al concepto de eficiencia energética (nZEB o incluso NZEB), el mismo no suele estar ligado a la construcción modular ligera y/o ligera industrializada; más bien se le ve unido a la idea de cerramientos masivos con gran inercia térmica propios de estándares de diseño como el Passivhaus; y aunque comúnmente a la construcción ligera se le asocian otros conceptos que le restan valor (corta vida útil; función y formas limitadas, fuera de todo orden estético; limitación en los niveles de confort, etc.), los avances que se van alcanzando en materia de tecnologías para el aprovechamiento de la energía y sistemas de generación renovables, pueden conseguir revertir estas ideas y unificar el criterio de eficiencia + construcción modular ligera. Prototipos y proyectos académicos– como el concurso Solar Decathlon que se celebra desde el año 2002 promovido por el DOE (Departamento de Energía de los Estados Unidos), y que cuenta con ediciones europeas como las de los años 2010 y 2012, replantean la idea de la construcción industrializada, modular y ligera dentro del contexto de la eficiencia energética, con prototipos de viviendas de ± 60m2, propuestos por las universidades concursantes, y cuyo objetivo es alcanzar y/o desarrollar el concepto de NZEB (Net Zero Energy Building) o edificio de energía cero. Esta opción constructiva no sólo representa durabilidad, seguridad y estética, sino también, rapidez en la fabricación y montaje, además de altas prestaciones energéticas como se ha podido demostrar en las sucesivas ediciones del Solar Decathlon. Este tipo de iniciativas de desarrollo de tecnologías constructivas, no sólo apuntan a la eficiencia energética sino al concepto global de energía neta, Energía plus o cero emisiones de CO2. El nivel de emisiones por la fabricación y puesta en obra de los materiales de construcción depende, en muchos casos, no solo de la propia naturaleza del material, sino también de la cantidad de recursos utilizados para producir una unidad de medida determinada (kg, m3, m2, ml, etc). En este sentido podría utilizarse, en muchos casos, el argumento válido de que a menos peso, y a menos tamaño, menos emisiones globales de gases de efecto invernadero y menos contaminación. Para el trabajo de investigación de esta tesis se han tomado como referencias válidas para estudio, prototipos tanto de CML (Modular 3D) como de CIL (panelizado y elementos 2D), dado que para los fines de análisis de las prestaciones energéticas de los materiales de cerramiento, ambos sistemas son equiparables. Para poder llegar a la conclusión fundamental de este trabajo de tesis doctoral - que consiste en demostrar la viabilidad tecnológica/ industrial que supone la combinación de la eficiencia energética y la construcción modular ligera - se parte del estudio del estado de la técnica ( desde la selección de los materiales y los posibles procesos de industrialización en fábrica, hasta su puesta en obra, funcionamiento y uso, bajo los conceptos de consumo cero, cero emisiones de carbono y plus energético). Además -y con un estado de la técnica que identifica la situación actual- se llevan a cabo pruebas y ensayos con un prototipo a escala natural y células de ensayo, para comprobar el comportamiento de los elementos compositivos de los mismos, frente a unas condicionantes climáticas determinadas. Este tipo de resultados se contrastan con los obtenidos mediante simulaciones informáticas basadas en los mismos parámetros y realizadas en su mayoría mediante métodos simplificados de cálculos, validados por los organismos competentes en materia de eficiencia energética en la edificación en España y de acuerdo a la normativa vigente. ABSTRACT This thesis discusses lightweight modular construction within the context of energy efficiency in nZEB (near Zero Energy Building) and NZEB (Net Zero Energy Building) both used in Europe and, specifically, within the limits of the regulatory framework of the EU Directive 2010/31. In the European Union the building sector represents 40% of the total energy consumption of the continent. Due to the need to reduce this consumption, European decision-making institutions have proposed aims (20-20-20 aims) to render building equipment more efficient. These aims are bound by law and oblige all member States to endeavour to reduce consumption and GEI emissions before the year 2020. Lightweight modular construction concepts and energy efficiency are not generally associated because this type of building is not normally meant for intensive use and does not have closures with insulation levels which fit the local regulations or building codes of each country. The objective of nZEB or NZEB and even Energy Plus, depending on each case, will necessarily be associated (as established in the guidelines) not only with the improvement of insulation levels in buildings, but also with the implementation of renewable systems of generation, independent of the type of building system used and of the building typology. Although it is true that the levels of industrialisation in the technological society today have reached several of the building process phases - particularly in the composite elements of buildings - it is also true that the quotas of development achieved in the area of construction have not reached the evolutionary levelfound in other fields of engineering, such as aeronautics or the automobile industry. Although there have been models and testimonial projects of lightweight industrialised building since the end of last century, even going back as far as the beginning of the XX century with examples of lightweight modular construction such as the Voisin House, industrialisation in the building industry has not been constant nor is its comercialisation comparable to massive and heavy construction. The terms industrialised building, prefabricated building, modular building and lightweight building, do not always refer to the same thing and they are not always synonymous. A building can be prefabricated yet not be modular or lightweight. To give an example, this is the case of building with prefabricated concrete panels. What is constant is that, in the case of lightweight modular construction, prefabrication and industrialisation are almost always implicit in many historical and contemporary examples. Energy efficiency (nZEB or even NZEB) is not normally linked to lightweight modular construction and/or industrialised lightweight; rather, it is united to the idea of massive closureswith high thermal inertia typical of design standards such as the Passive House; and although other concepts that subtract value from it are generally associated with lightweight building (short useful life, limited forms and function, inappropriate toany aesthetic pattern; limitation in comfort levels, etc.), the advances being achieved in technology for benefitting from energy and renewable systems of generation may well reverse these ideas and unify the criteria of efficiency + lightweight modular construction. Academic prototypes and projects - such as the Solar Decathlon competition organised by the US Department of Energy and celebrated since 2002, with its corresponding European events such as those held in 2010 and 2012, place a different slant on the idea of industrialised, modular and lightweight building within the context of energy efficiency, with prototypes of homes measuring approximately 60m2, proposed by university competitors, whose aim is to reach and/or develop the NZEB concept, or the zero energy building. This building option does not only signify durability, security and aesthetics, but also fast manufacture and assembly. It also has high energy benefits, as has been demonstrated in successive events of the Solar Decathlon. This type of initiative for the development of building technologies, does not only aim at energy efficiency, but also at the global concept of net energy, Energy Plus and zero CO2 emissions. The level of emissions in the manufacture and introduction of building materials in many cases depends not only on the inherent nature of the material, but also on the quantity of resources used to produce a specific unit of measurement (kg, m3, m2, ml, etc.). Thus in many cases itcould be validly arguedthat with less weight and smaller size, there will be fewer global emissions of greenhouse effect gases and less contamination. For the research carried out in this thesis prototypes such as the CML (3D Module) and CIL (panelled and elements) have been used as valid study references, becauseboth systems are comparablefor the purpose of analysing the energy benefits of closure materials. So as to reach a basic conclusion in this doctoral thesis - that sets out to demonstrate the technological/industrial viability of the combination of energy efficiency and lightweight modular construction - the departure point is the study of the state of the technique (from the selection of materials and the possible processes of industrialisation in manufacture, to their use on site, functioning and use, respecting the concepts of zero consumption, zero emissions of carbon and Energy Plus). Moreover, with the state of the technique identifying the current situation, tests and practices have been carried out with a natural scale prototype and test cells so as to verify the behaviour of the composite elements of these in certain climatic conditions. These types of result are contrasted with those obtained through computer simulation based on the same parameters and done, principally, using simplified methods of calculation, validated by institutions competent in energy efficiency in Spanish building and in line with the rules in force.

Analysis and Design Considerations of an Electric Vehicle Powertrain regarding Energy Efficiency and Magnetic Field Exposure

En esta tesis se analiza el sistema de tracción de un vehículo eléctrico de batería desde el punto de vista de la eficiencia energética y de la exposición a campos magnéticos por parte de los pasajeros (radiación electromagnética). Este estudio incluye tanto el sistema de almacenamiento de energía como la máquina eléctrica, junto con la electrónica de potencia y los sistemas de control asociados a ambos. Los análisis y los resultados presentados en este texto están basados en modelos matemáticos, simulaciones por ordenador y ensayos experimentales a escala de laboratorio. La investigación llevada a cabo durante esta tesis tuvo siempre un marcado enfoque industrial, a pesar de estar desarrollada en un entorno de considerable carácter universitario. Las líneas de investigación acometidas tuvieron como destinatario final al diseñador y al fabricante del vehículo, a pesar de lo cual algunos de los resultados obtenidos son preliminares y/o excesivamente académicos para resultar de interés industrial. En el ámbito de la eficiencia energética, esta tesis estudia sistemas híbridos de almacenamiento de energía basados en una combinación de baterías de litio y supercondensadores. Este tipo de sistemas son analizados desde el punto de vista de la eficiencia mediante modelos matemáticos y simulaciones, cuantificando el impacto de ésta en otros parámetros tales como el envejecimiento de las baterías. Respecto a la máquina eléctrica, el estudio se ha centrado en máquinas síncronas de imanes permanentes. El análisis de la eficiencia considera tanto el diseño de la máquina como la estrategia de control, dejando parcialmente de lado el inversor y la técnica de modulación (que son incluidos en el estudio como fuentes adicionales de pérdidas, pero no como potenciales fuentes de optimización de la eficiencia). En este sentido, tanto la topología del inversor (trifásico, basado en IGBTs) como la técnica de modulación (control de corriente en banda de histéresis) se establecen desde el principio. El segundo aspecto estudiado en esta tesis es la exposición a campos magnéticos por parte de los pasajeros. Este tema se enfoca desde un punto de vista predictivo, y no desde un punto de vista de diagnóstico, puesto que se ha desarrollado una metodología para estimar el campo magnético generado por los dispositivos de potencia de un vehículo eléctrico. Esta metodología ha sido validada mediante ensayos de laboratorio. Otros aspectos importantes de esta contribución, además de la metodología en sí misma, son las consecuencias que se derivan de ella (por ejemplo, recomendaciones de diseño) y la comprensión del problema proporcionada por esta. Las principales contribuciones de esta tesis se listan a continuación: una recopilación de modelos de pérdidas correspondientes a la mayoría de dispositivos de potencia presentes en un vehículo eléctrico de batería, una metodología para analizar el funcionamiento de un sistema híbrido de almacenamiento de energía para aplicaciones de tracción, una explicación de cómo ponderar energéticamente los puntos de operación par-velocidad de un vehículo eléctrico (de utilidad para evaluar el rendimiento de una máquina eléctrica, por ejemplo), una propuesta de incluir un convertidor DC-DC en el sistema de tracción para minimizar las pérdidas globales del accionamiento (a pesar de las nuevas pérdidas introducidas por el propio DC-DC), una breve comparación entre dos tipos distintos de algoritmos de minimización de pérdidas para máquinas síncronas de imanes permanentes, una metodología predictiva para estimar la exposición a campos magnéticos por parte de los pasajeros de un vehículo eléctrico (debida a los equipos de potencia), y finalmente algunas conclusiones y recomendaciones de diseño respecto a dicha exposición a campos magnéticos. ABSTRACT This dissertation analyzes the powertrain of a battery electric vehicle, focusing on energy efficiency and passenger exposure to electromagnetic fields (electromagnetic radiation). This study comprises the energy storage system as well as the electric machine, along with their associated power electronics and control systems. The analysis and conclusions presented in this dissertation are based on mathematical models, computer simulations and laboratory scale tests. The research performed during this thesis was intended to be of industrial nature, despite being developed in a university. In this sense, the work described in this document was carried out thinking of both the designer and the manufacturer of the vehicle. However, some of the results obtained lack industrial readiness, and therefore they remain utterly academic. Regarding energy efficiency, hybrid energy storage systems consisting in lithium batteries, supercapacitors and up to two DC-DC power converters are considered. These kind of systems are analyzed by means of mathematical models and simulations from the energy efficiency point of view, quantifying its impact on other relevant aspects such as battery aging. Concerning the electric machine, permanent magnet synchronous machines are studied in this work. The energy efficiency analysis comprises the machine design and the control strategy, while the inverter and its modulation technique are taken into account but only as sources of further power losses, and not as potential sources for further efficiency optimization. In this sense, both the inverter topology (3-phase IGBT-based inverter) and the switching technique (hysteresis current control) are fixed from the beginning. The second aspect studied in this work is passenger exposure to magnetic fields. This topic is approached from the prediction point of view, rather than from the diagnosis point of view. In other words, a methodology to estimate the magnetic field generated by the power devices of an electric vehicle is proposed and analyzed in this dissertation. This methodology has been validated by laboratory tests. The most important aspects of this contribution, apart from the methodology itself, are the consequences (for instance, design guidelines) and the understanding of the magnetic radiation issue provided by it. The main contributions of this dissertation are listed next: a compilation of loss models for most of the power devices found in a battery electric vehicle powertrain, a simulation-based methodology to analyze hybrid energy storage performance in traction applications, an explanation of how to assign energy-based weights to different operating points in traction drives (useful when assessing electrical machine performance, for instance), a proposal to include one DC-DC converter in electric powertrains to minimize overall power losses in the system (despite the new losses added by the DC-DC), a brief comparison between two kinds of loss-minimization algorithms for permanent magnet synchronous machines in terms of adaptability and energy efficiency, a predictive methodology to estimate passenger magnetic field exposure due to power devices in an electric vehicle, and finally some useful conclusions and design guidelines concerning magnetic field exposure.

Brownian dynamics simulations of protein folding: Access to milliseconds time scale and beyond

Protein folding occurs on a time scale ranging from milliseconds to minutes for a majority of proteins. Computer simulation of protein folding, from a random configuration to the native structure, is nontrivial owing to the large disparity between the simulation and folding time scales. As an effort to overcome this limitation, simple models with idealized protein subdomains, e.g., the diffusion–collision model of Karplus and Weaver, have gained some popularity. We present here new results for the folding of a four-helix bundle within the framework of the diffusion–collision model. Even with such simplifying assumptions, a direct application of standard Brownian dynamics methods would consume 10,000 processor-years on current supercomputers. We circumvent this difficulty by invoking a special Brownian dynamics simulation. The method features the calculation of the mean passage time of an event from the flux overpopulation method and the sampling of events that lead to productive collisions even if their probability is extremely small (because of large free-energy barriers that separate them from the higher probability events). Using these developments, we demonstrate that a coarse-grained model of the four-helix bundle can be simulated in several days on current supercomputers. Furthermore, such simulations yield folding times that are in the range of time scales observed in experiments.

Computer simulations of enzyme catalysis: Finding out what has been optimized by evolution

The origin of the catalytic power of enzymes is discussed, paying attention to evolutionary constraints. It is pointed out that enzyme catalysis reflects energy contributions that cannot be determined uniquely by current experimental approaches without augmenting the analysis by computer simulation studies. The use of energy considerations and computer simulations allows one to exclude many of the popular proposals for the way enzymes work. It appears that the standard approaches used by organic chemists to catalyze reactions in solutions are not used by enzymes. This point is illustrated by considering the desolvation hypothesis and showing that it cannot account for a large increase in kcat relative to the corresponding kcage for the reference reaction in a solvent cage. The problems associated with other frequently invoked mechanisms also are outlined. Furthermore, it is pointed out that mutation studies are inconsistent with ground state destabilization mechanisms. After considering factors that were not optimized by evolution, we review computer simulation studies that reproduced the overall catalytic effect of different enzymes. These studies pointed toward electrostatic effects as the most important catalytic contributions. The nature of this electrostatic stabilization mechanism is far from being obvious because the electrostatic interaction between the reacting system and the surrounding area is similar in enzymes and in solution. However, the difference is that enzymes have a preorganized dipolar environment that does not have to pay the reorganization energy for stabilizing the relevant transition states. Apparently, the catalytic power of enzymes is stored in their folding energy in the form of the preorganized polar environment.

Computer-modeling origin of a simple genetic apparatus

This computer simulation is based on a model of the origin of life proposed by H. Kuhn and J. Waser, where the evolution of short molecular strands is assumed to take place in a distinct spatiotemporal structured environment. In their model, the prebiotic situation is strongly simplified to grasp essential features of the evolution of the genetic apparatus without attempts to trace the historic path. With the tool of computer implementation confining to principle aspects and focused on critical features of the model, a deeper understanding of the model's premises is achieved. Each generation consists of three steps: (i) construction of devices (entities exposed to selection) presently available; (ii) selection; and (iii) multiplication of the isolated strands (R oligomers) by complementary copying with occasional variation by copying mismatch. In the beginning, the devices are single strands with random sequences; later, increasingly complex aggregates of strands form devices such as a hairpin-assembler device which develop in favorable cases. A monomers interlink by binding to the hairpin-assembler device, and a translation machinery, called the hairpin-assembler-enzyme device, emerges, which translates the sequence of R1 and R2 monomers in the assembler strand to the sequence of A1 and A2 monomers in the A oligomer, working as an enzyme.

Desenvolvimento de um modelo baseado em agentes para investigar a conformação e evolução de padrões populacionais de atividade física no lazer em adultos

Introdução: Grande parte das ações para promover a atividade física no lazer em populações tem apresentado tamanhos de efeito pequenos ou inexistentes, ou resultados inconsistentes. Abordar o problema a partir da perspectiva sistêmica pode ser uma das formas de superar esse descompasso. Objetivo: Desenvolver um modelo baseado em agentes para investigar a conformação e evolução de padrões populacionais de atividade física no lazer em adultos a partir da interação entre atributos psicológicos dos indivíduos e atributos dos ambientes físico construído e social em que vivem. Métodos: O processo de modelagem foi composto por três etapas: elaboração de um mapa conceitual, com base em revisão da literatura e consulta com especialistas; criação e verificação do algoritmo do modelo; e parametrização e análise de consistência e sensibilidade. Os resultados da revisão da literatura foram consolidados e relatados de acordo com os domínios da busca (aspectos psicológicos, ambiente social e ambiente físico construído). Os resultados quantitativos da consulta com os especialistas foram descritos por meio de frequências e o conteúdo das respostas questões abertas foi analisado e compilado pelo autor desta tese. O algoritmo do modelo foi criado no software NetLogo, versão 5.2.1., seguindo-se um protocolo de verificação para garantir que o algoritmo fosse implementado acuradamente. Nas análises de consistência e sensibilidade, utilizaram-se o Teste A de Vargha-Delaney, coeficiente de correlação de postos parcial, boxplots e gráficos de linha e de dispersão. Resultados: Definiram-se como elementos do mapa conceitual a intenção da pessoa, o comportamento de pessoas próximas e da comunidade, e a percepção da qualidade, do acesso e das atividades disponíveis nos locais em que atividade física no lazer pode ser praticada. O modelo representa uma comunidade hipotética contendo dois tipos de agentes: pessoas e locais em que atividade física no lazer pode ser praticada. As pessoas interagem entre si e com o ambiente construído, gerando tendências temporais populacionais de prática de atividade física no lazer e de intenção. As análises de sensibilidade indicaram que as tendências temporais de atividade física no lazer e de intenção são altamente sensíveis à influência do comportamento atual da pessoa sobre a sua intenção futura, ao tamanho do raio de percepção da pessoa e à proporção de locais em que a atividade física no lazer pode ser praticada. Considerações finais: O mapa conceitual e o modelo baseado em agentes se mostraram adequados para investigar a conformação e evolução de padrões populacionais de atividade física no lazer em adultos. A influência do comportamento da pessoa sobre a sua intenção, o tamanho do raio de percepção da pessoa e a proporção de locais em que a atividade física no lazer pode ser praticada são importantes determinantes da conformação e evolução dos padrões populacionais de atividade física no lazer entre adultos no modelo.