Road environment modeling using robust perspective analysis and recursive Bayesian segmentation

Recently, vision-based advanced driver-assistance systems (ADAS) have received a new increased interest to enhance driving safety. In particular, due to its high performance–cost ratio, mono-camera systems are arising as the main focus of this field of work. In this paper we present a novel on-board road modeling and vehicle detection system, which is a part of the result of the European I-WAY project. The system relies on a robust estimation of the perspective of the scene, which adapts to the dynamics of the vehicle and generates a stabilized rectified image of the road plane. This rectified plane is used by a recursive Bayesian classi- fier, which classifies pixels as belonging to different classes corresponding to the elements of interest of the scenario. This stage works as an intermediate layer that isolates subsequent modules since it absorbs the inherent variability of the scene. The system has been tested on-road, in different scenarios, including varied illumination and adverse weather conditions, and the results have been proved to be remarkable even for such complex scenarios.

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.

Modeling soil system: complexity under your feet

A clear statement in these lines textually cited (Byers et al., 1938) defines the framework of this special issue: “True soil is the product of the action of climate and living organism upon the parent material, as conditioned by the local relief. The length of time during which these forces are operative is of great importance in determining the character of the ultimate product. Drainage conditions are also important and are controlled by local relief, by the nature of the parent material or underlying rock strata, or by the amount of precipitation in relation to rate of percolation and runoff water. There are, therefore, five principal factors of soil formation: Parent material, climate, biological activity, relief and time. These soil forming factors are interdependent, each modifying the effectiveness of the others.” Due to these various processes associated to its formation and genesis soil dynamics reveals high complexity that creates several levels of structure using this term in a broad sense

Environmental variables modeling based on remote sensing data using time series analysis: forestry and agricultural applications

En la actualidad, el seguimiento de la dinámica de los procesos medio ambientales está considerado como un punto de gran interés en el campo medioambiental. La cobertura espacio temporal de los datos de teledetección proporciona información continua con una alta frecuencia temporal, permitiendo el análisis de la evolución de los ecosistemas desde diferentes escalas espacio-temporales. Aunque el valor de la teledetección ha sido ampliamente probado, en la actualidad solo existe un número reducido de metodologías que permiten su análisis de una forma cuantitativa. En la presente tesis se propone un esquema de trabajo para explotar las series temporales de datos de teledetección, basado en la combinación del análisis estadístico de series de tiempo y la fenometría. El objetivo principal es demostrar el uso de las series temporales de datos de teledetección para analizar la dinámica de variables medio ambientales de una forma cuantitativa. Los objetivos específicos son: (1) evaluar dichas variables medio ambientales y (2) desarrollar modelos empíricos para predecir su comportamiento futuro. Estos objetivos se materializan en cuatro aplicaciones cuyos objetivos específicos son: (1) evaluar y cartografiar estados fenológicos del cultivo del algodón mediante análisis espectral y fenometría, (2) evaluar y modelizar la estacionalidad de incendios forestales en dos regiones bioclimáticas mediante modelos dinámicos, (3) predecir el riesgo de incendios forestales a nivel pixel utilizando modelos dinámicos y (4) evaluar el funcionamiento de la vegetación en base a la autocorrelación temporal y la fenometría. Los resultados de esta tesis muestran la utilidad del ajuste de funciones para modelizar los índices espectrales AS1 y AS2. Los parámetros fenológicos derivados del ajuste de funciones permiten la identificación de distintos estados fenológicos del cultivo del algodón. El análisis espectral ha demostrado, de una forma cuantitativa, la presencia de un ciclo en el índice AS2 y de dos ciclos en el AS1 así como el comportamiento unimodal y bimodal de la estacionalidad de incendios en las regiones mediterránea y templada respectivamente. Modelos autorregresivos han sido utilizados para caracterizar la dinámica de la estacionalidad de incendios y para predecir de una forma muy precisa el riesgo de incendios forestales a nivel pixel. Ha sido demostrada la utilidad de la autocorrelación temporal para definir y caracterizar el funcionamiento de la vegetación a nivel pixel. Finalmente el concepto “Optical Functional Type” ha sido definido, donde se propone que los pixeles deberían ser considerados como unidades temporales y analizados en función de su dinámica temporal. ix SUMMARY A good understanding of land surface processes is considered as a key subject in environmental sciences. The spatial-temporal coverage of remote sensing data provides continuous observations with a high temporal frequency allowing the assessment of ecosystem evolution at different temporal and spatial scales. Although the value of remote sensing time series has been firmly proved, only few time series methods have been developed for analyzing this data in a quantitative and continuous manner. In the present dissertation a working framework to exploit Remote Sensing time series is proposed based on the combination of Time Series Analysis and phenometric approach. The main goal is to demonstrate the use of remote sensing time series to analyze quantitatively environmental variable dynamics. The specific objectives are (1) to assess environmental variables based on remote sensing time series and (2) to develop empirical models to forecast environmental variables. These objectives have been achieved in four applications which specific objectives are (1) assessing and mapping cotton crop phenological stages using spectral and phenometric analyses, (2) assessing and modeling fire seasonality in two different ecoregions by dynamic models, (3) forecasting forest fire risk on a pixel basis by dynamic models, and (4) assessing vegetation functioning based on temporal autocorrelation and phenometric analysis. The results of this dissertation show the usefulness of function fitting procedures to model AS1 and AS2. Phenometrics derived from function fitting procedure makes it possible to identify cotton crop phenological stages. Spectral analysis has demonstrated quantitatively the presence of one cycle in AS2 and two in AS1 and the unimodal and bimodal behaviour of fire seasonality in the Mediterranean and temperate ecoregions respectively. Autoregressive models has been used to characterize the dynamics of fire seasonality in two ecoregions and to forecasts accurately fire risk on a pixel basis. The usefulness of temporal autocorrelation to define and characterized land surface functioning has been demonstrated. And finally the “Optical Functional Types” concept has been proposed, in this approach pixels could be as temporal unities based on its temporal dynamics or functioning.

Reduced order modeling of some fluid flows of industrial interest

Some basic ideas are presented for the construction of robust, computationally efficient reduced order models amenable to be used in industrial environments, combined with somewhat rough computational fluid dynamics solvers. These ideas result from a critical review of the basic principles of proper orthogonal decomposition-based reduced order modeling of both steady and unsteady fluid flows. In particular, the extent to which some artifacts of the computational fluid dynamics solvers can be ignored is addressed, which opens up the possibility of obtaining quite flexible reduced order models. The methods are illustrated with the steady aerodynamic flow around a horizontal tail plane of a commercial aircraft in transonic conditions, and the unsteady lid-driven cavity problem. In both cases, the approximations are fairly good, thus reducing the computational cost by a significant factor.

A molecular dynamics study of swift heavy ion irradiation of amorphous silica: the role of thermal effects

Irradiation with swift heavy ions (SHI), roughly defined as those having atomic masses larger than 15 and energies exceeding 1 MeV/amu, may lead to significant modification of the irradiated material in a nanometric region around the (straight) ion trajectory (latent tracks). In the case of amorphous silica, SHI irradiation originates nano-tracks of higher density than the virgin material (densification). As a result, the refractive index is increased with respect to that of the surroundings. Moreover, track overlapping leads to continuous amorphous layers that present a significant contrast with respect to the pristine substrate. We have recently demonstrated that SHI irradiation produces a large number of point defects, easily detectable by a number of experimental techniques (work presented in the parallel conference ICDIM). The mechanisms of energy transfer from SHI to the target material have their origin in the high electronic excitation induced in the solid. A number of phenomenological approaches have been employed to describe these mechanisms: coulomb explosion, thermal spike, non-radiative exciton decay, bond weakening. However, a detailed microscopic description is missing due to the difficulty of modeling the time evolution of the electronic excitation. In this work we have employed molecular dynamics (MD) calculations to determine whether the irradiation effects are related to the thermal phenomena described by MD (in the ps domain) or to electronic phenomena (sub-ps domain), e.g., exciton localization. We have carried out simulations of up to 100 ps with large boxes (30x30x8 nm3) using a home-modified version of MDCASK that allows us to define a central hot cylinder (ion track) from which heat flows to the surrounding cold bath (unirradiated sample). We observed that once the cylinder has cooled down, the Si and O coordination numbers are 4 and 2, respectively, as in virgin silica. On the other hand, the density of the (cold) cylinder increases with respect to that of silica and, furthermore, the silica network ring size decreases. Both effects are in agreement with the observed densification. In conclusion, purely thermal effects do not explain the generation of point defects upon irradiation, but they do account for the silica densification.

Modeling the evolution of item rating networks using time-domain preferential attachment

The understanding of the structure and dynamics of the intricate network of connections among people that consumes products through Internet appears as an extremely useful asset in order to study emergent properties related to social behavior. This knowledge could be useful, for example, to improve the performance of personal recommendation algorithms. In this contribution, we analyzed five-year records of movie-rating transactions provided by Netflix, a movie rental platform where users rate movies from an online catalog. This dataset can be studied as a bipartite user-item network whose structure evolves in time. Even though several topological properties from subsets of this bipartite network have been reported with a model that combines random and preferential attachment mechanisms [Beguerisse Díaz et al., 2010], there are still many aspects worth to be explored, as they are connected to relevant phenomena underlying the evolution of the network. In this work, we test the hypothesis that bursty human behavior is essential in order to describe how a bipartite user-item network evolves in time. To that end, we propose a novel model that combines, for user nodes, a network growth prescription based on a preferential attachment mechanism acting not only in the topological domain (i.e. based on node degrees) but also in time domain. In the case of items, the model mixes degree preferential attachment and random selection. With these ingredients, the model is not only able to reproduce the asymptotic degree distribution, but also shows an excellent agreement with the Netflix data in several time-dependent topological properties.

Development of a wake model for wind farms based on an open source CFD solver. Strategies on parabolization and turbulence modeling

Wake effect represents one of the most important aspects to be analyzed at the engineering phase of every wind farm since it supposes an important power deficit and an increase of turbulence levels with the consequent decrease of the lifetime. It depends on the wind farm design, wind turbine type and the atmospheric conditions prevailing at the site. Traditionally industry has used analytical models, quick and robust, which allow carry out at the preliminary stages wind farm engineering in a flexible way. However, new models based on Computational Fluid Dynamics (CFD) are needed. These models must increase the accuracy of the output variables avoiding at the same time an increase in the computational time. Among them, the elliptic models based on the actuator disk technique have reached an extended use during the last years. These models present three important problems in case of being used by default for the solution of large wind farms: the estimation of the reference wind speed upstream of each rotor disk, turbulence modeling and computational time. In order to minimize the consequence of these problems, this PhD Thesis proposes solutions implemented under the open source CFD solver OpenFOAM and adapted for each type of site: a correction on the reference wind speed for the general elliptic models, the semi-parabollic model for large offshore wind farms and the hybrid model for wind farms in complex terrain. All the models are validated in terms of power ratios by means of experimental data derived from real operating wind farms.

High Fidelity Models for Near-Earth Object Dynamics

Motivado por los últimos hallazgos realizados gracias a los recientes avances tecnológicos y misiones espaciales, el estudio de los asteroides ha despertado el interés de la comunidad científica. Tal es así que las misiones a asteroides han proliferado en los últimos años (Hayabusa, Dawn, OSIRIX-REx, ARM, AIMS-DART, ...) incentivadas por su enorme interés científico. Los asteroides son constituyentes fundamentales en la evolución del Sistema Solar, son además grandes concentraciones de valiosos recursos naturales, y también pueden considerarse como objectivos estratégicos para la futura exploración espacial. Desde hace tiempo se viene especulando con la posibilidad de capturar objetos próximos a la Tierra (NEOs en su acrónimo anglosajón) y acercarlos a nuestro planeta, permitiendo así un acceso asequible a los mismos para estudiarlos in-situ, explotar sus recursos u otras finalidades. Por otro lado, las asteroides se consideran con frecuencia como posibles peligros de magnitud planetaria, ya que impactos de estos objetos con la Tierra suceden constantemente, y un asteroide suficientemente grande podría desencadenar eventos catastróficos. Pese a la gravedad de tales acontecimientos, lo cierto es que son ciertamente difíciles de predecir. De hecho, los ricos aspectos dinámicos de los asteroides, su modelado complejo y las incertidumbres observaciones hacen que predecir su posición futura con la precisión necesaria sea todo un reto. Este hecho se hace más relevante cuando los asteroides sufren encuentros próximos con la Tierra, y más aún cuando estos son recurrentes. En tales situaciones en las cuales fuera necesario tomar medidas para mitigar este tipo de riesgos, saber estimar con precisión sus trayectorias y probabilidades de colisión es de una importancia vital. Por ello, se necesitan herramientas avanzadas para modelar su dinámica y predecir sus órbitas con precisión, y son también necesarios nuevos conceptos tecnológicos para manipular sus órbitas llegado el caso. El objetivo de esta Tesis es proporcionar nuevos métodos, técnicas y soluciones para abordar estos retos. Las contribuciones de esta Tesis se engloban en dos áreas: una dedicada a la propagación numérica de asteroides, y otra a conceptos de deflexión y captura de asteroides. Por lo tanto, la primera parte de este documento presenta novedosos avances de apliación a la propagación dinámica de alta precisión de NEOs empleando métodos de regularización y perturbaciones, con especial énfasis en el método DROMO, mientras que la segunda parte expone ideas innovadoras para la captura de asteroides y comenta el uso del “ion beam shepherd” (IBS) como tecnología para deflectarlos. Abstract Driven by the latest discoveries enabled by recent technological advances and space missions, the study of asteroids has awakened the interest of the scientific community. In fact, asteroid missions have become very popular in the recent years (Hayabusa, Dawn, OSIRIX-REx, ARM, AIMS-DART, ...) motivated by their outstanding scientific interest. Asteroids are fundamental constituents in the evolution of the Solar System, can be seen as vast concentrations of valuable natural resources, and are also considered as strategic targets for the future of space exploration. For long it has been hypothesized with the possibility of capturing small near-Earth asteroids and delivering them to the vicinity of the Earth in order to allow an affordable access to them for in-situ science, resource utilization and other purposes. On the other side of the balance, asteroids are often seen as potential planetary hazards, since impacts with the Earth happen all the time, and eventually an asteroid large enough could trigger catastrophic events. In spite of the severity of such occurrences, they are also utterly hard to predict. In fact, the rich dynamical aspects of asteroids, their complex modeling and observational uncertainties make exceptionally challenging to predict their future position accurately enough. This becomes particularly relevant when asteroids exhibit close encounters with the Earth, and more so when these happen recurrently. In such situations, where mitigation measures may need to be taken, it is of paramount importance to be able to accurately estimate their trajectories and collision probabilities. As a consequence, advanced tools are needed to model their dynamics and accurately predict their orbits, as well as new technological concepts to manipulate their orbits if necessary. The goal of this Thesis is to provide new methods, techniques and solutions to address these challenges. The contributions of this Thesis fall into two areas: one devoted to the numerical propagation of asteroids, and another to asteroid deflection and capture concepts. Hence, the first part of the dissertation presents novel advances applicable to the high accuracy dynamical propagation of near-Earth asteroids using regularization and perturbations techniques, with a special emphasis in the DROMO method, whereas the second part exposes pioneering ideas for asteroid retrieval missions and discusses the use of an “ion beam shepherd” (IBS) for asteroid deflection purposes.

Multiscale modeling of the plastic behaviour in single crystal tungsten: from atomistic to crystal plasticity simulations

En una planta de fusión, los materiales en contacto con el plasma así como los materiales de primera pared experimentan condiciones particularmente hostiles al estar expuestos a altos flujos de partículas, neutrones y grandes cargas térmicas. Como consecuencia de estas diferentes y complejas condiciones de trabajo, el estudio, desarrollo y diseño de estos materiales es uno de los más importantes retos que ha surgido en los últimos años para la comunidad científica en el campo de los materiales y la energía. Debido a su baja tasa de erosión, alta resistencia al sputtering, alta conductividad térmica, muy alto punto de fusión y baja retención de tritio, el tungsteno (wolframio) es un importante candidato como material de primera pared y como posible material estructural avanzado en fusión por confinamiento magnético e inercial. Sin embargo, el tiempo de vida del tungsteno viene controlado por diversos factores como son su respuesta termo-mecánica en la superficie, la posibilidad de fusión y el fallo por acumulación de helio. Es por ello que el tiempo de vida limitado por la respuesta mecánica del tungsteno (W), y en particular su fragilidad, sean dos importantes aspectos que tienes que ser investigados. El comportamiento plástico en materiales refractarios con estructura cristalina cúbica centrada en las caras (bcc) como el tungsteno está gobernado por las dislocaciones de tipo tornillo a escala atómica y por conjuntos e interacciones de dislocaciones a escalas más grandes. El modelado de este complejo comportamiento requiere la aplicación de métodos capaces de resolver de forma rigurosa cada una de las escalas. El trabajo que se presenta en esta tesis propone un modelado multiescala que es capaz de dar respuestas ingenieriles a las solicitudes técnicas del tungsteno, y que a su vez está apoyado por la rigurosa física subyacente a extensas simulaciones atomísticas. En primer lugar, las propiedades estáticas y dinámicas de las dislocaciones de tipo tornillo en cinco potenciales interatómicos de tungsteno son comparadas, determinando cuáles de ellos garantizan una mayor fidelidad física y eficiencia computacional. Las grandes tasas de deformación asociadas a las técnicas de dinámica molecular hacen que las funciones de movilidad de las dislocaciones obtenidas no puedan ser utilizadas en los siguientes pasos del modelado multiescala. En este trabajo, proponemos dos métodos alternativos para obtener las funciones de movilidad de las dislocaciones: un modelo Monte Cario cinético y expresiones analíticas. El conjunto de parámetros necesarios para formular el modelo de Monte Cario cinético y la ley de movilidad analítica son calculados atomísticamente. Estos parámetros incluyen, pero no se limitan a: la determinación de las entalpias y energías de formación de las parejas de escalones que forman las dislocaciones, la parametrización de los efectos de no Schmid característicos en materiales bcc,etc. Conociendo la ley de movilidad de las dislocaciones en función del esfuerzo aplicado y la temperatura, se introduce esta relación como ecuación de flujo dentro de un modelo de plasticidad cristalina. La predicción del modelo sobre la dependencia del límite de fluencia con la temperatura es validada experimentalmente con ensayos uniaxiales en tungsteno monocristalino. A continuación, se calcula el límite de fluencia al aplicar ensayos uniaxiales de tensión para un conjunto de orientaciones cristalográticas dentro del triángulo estándar variando la tasa de deformación y la temperatura de los ensayos. Finalmente, y con el objetivo de ser capaces de predecir una respuesta más dúctil del tungsteno para una variedad de estados de carga, se realizan ensayos biaxiales de tensión sobre algunas de las orientaciones cristalográficas ya estudiadas en función de la temperatura.-------------------------------------------------------------------------ABSTRACT ----------------------------------------------------------Tungsten and tungsten alloys are being considered as leading candidates for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for the design of magnetic and inertial fusion energy reactors are its high melting point, high thermal conductivity, low sputtering yield and low longterm disposal radioactive footprint. However, tungsten also presents a very low fracture toughness, mostly associated with inter-granular failure and bulk plasticity, that limits its applications. As a result of these various and complex conditions of work, the study, development and design of these materials is one of the most important challenges that have emerged in recent years to the scientific community in the field of materials for energy applications. The plastic behavior of body-centered cubic (bcc) refractory metals like tungsten is governed by the kink-pair mediated thermally activated motion of h¿ (\1 11)i screw dislocations on the atomistic scale and by ensembles and interactions of dislocations at larger scales. Modeling this complex behavior requires the application of methods capable of resolving rigorously each relevant scale. The work presented in this thesis proposes a multiscale model approach that gives engineering-level responses to the technical specifications required for the use of tungsten in fusion energy reactors, and it is also supported by the rigorous underlying physics of extensive atomistic simulations. First, the static and dynamic properties of screw dislocations in five interatomic potentials for tungsten are compared, determining which of these ensure greater physical fidelity and computational efficiency. The large strain rates associated with molecular dynamics techniques make the dislocation mobility functions obtained not suitable to be used in the next steps of the multiscale model. Therefore, it is necessary to employ mobility laws obtained from a different method. In this work, we suggest two alternative methods to get the dislocation mobility functions: a kinetic Monte Carlo model and analytical expressions. The set of parameters needed to formulate the kinetic Monte Carlo model and the analytical mobility law are calculated atomistically. These parameters include, but are not limited to: enthalpy and energy barriers of kink-pairs as a function of the stress, width of the kink-pairs, non-Schmid effects ( both twinning-antitwinning asymmetry and non-glide stresses), etc. The function relating dislocation velocity with applied stress and temperature is used as the main source of constitutive information into a dislocation-based crystal plasticity framework. We validate the dependence of the yield strength with the temperature predicted by the model against existing experimental data of tensile tests in singlecrystal tungsten, with excellent agreement between the simulations and the measured data. We then extend the model to a number of crystallographic orientations uniformly distributed in the standard triangle and study the effects of temperature and strain rate. Finally, we perform biaxial tensile tests and provide the yield surface as a function of the temperature for some of the crystallographic orientations explored in the uniaxial tensile tests.

Cross Ventilation CFD Modeling: Characterization and Study of Different Façade Openings Configurations at the Refurbishment of a Residential Building in Málaga (Spain)

The opening of new windows on the façade is proposed as a refurbishment strategy in an existing building in Málaga to facilitate cross ventilation of dwellings. The building is a residential block of 140 public housing units for rent for people with low income in Málaga (Spain), property of the City Council. By modeling with Computational Fluid Dynamics (CFD), eleven configurations of openings are studied in two different areas of the main housing type of the building. The quantity of introduced/extracted air into/from the room and the generated airflow patterns are obtained. The modeling allows comparing the different openings configurations to determine the most appropriate ventilation option for every room.

Co-simulation Methodologies for Hybrid and Electric Vehicle Dynamics

In recent decades, full electric and hybrid electric vehicles have emerged as an alternative to conventional cars due to a range of factors, including environmental and economic aspects. These vehicles are the result of considerable efforts to seek ways of reducing the use of fossil fuel for vehicle propulsion. Sophisticated technologies such as hybrid and electric powertrains require careful study and optimization. Mathematical models play a key role at this point. Currently, many advanced mathematical analysis tools, as well as computer applications have been built for vehicle simulation purposes. Given the great interest of hybrid and electric powertrains, along with the increasing importance of reliable computer-based models, the author decided to integrate both aspects in the research purpose of this work. Furthermore, this is one of the first final degree projects held at the ETSII (Higher Technical School of Industrial Engineers) that covers the study of hybrid and electric propulsion systems. The present project is based on MBS3D 2.0, a specialized software for the dynamic simulation of multibody systems developed at the UPM Institute of Automobile Research (INSIA). Automobiles are a clear example of complex multibody systems, which are present in nearly every field of engineering. The work presented here benefits from the availability of MBS3D software. This program has proven to be a very efficient tool, with a highly developed underlying mathematical formulation. On this basis, the focus of this project is the extension of MBS3D features in order to be able to perform dynamic simulations of hybrid and electric vehicle models. This requires the joint simulation of the mechanical model of the vehicle, together with the model of the hybrid or electric powertrain. These sub-models belong to completely different physical domains. In fact the powertrain consists of energy storage systems, electrical machines and power electronics, connected to purely mechanical components (wheels, suspension, transmission, clutch…). The challenge today is to create a global vehicle model that is valid for computer simulation. Therefore, the main goal of this project is to apply co-simulation methodologies to a comprehensive model of an electric vehicle, where sub-models from different areas of engineering are coupled. The created electric vehicle (EV) model consists of a separately excited DC electric motor, a Li-ion battery pack, a DC/DC chopper converter and a multibody vehicle model. Co-simulation techniques allow car designers to simulate complex vehicle architectures and behaviors, which are usually difficult to implement in a real environment due to safety and/or economic reasons. In addition, multi-domain computational models help to detect the effects of different driving patterns and parameters and improve the models in a fast and effective way. Automotive designers can greatly benefit from a multidisciplinary approach of new hybrid and electric vehicles. In this case, the global electric vehicle model includes an electrical subsystem and a mechanical subsystem. The electrical subsystem consists of three basic components: electric motor, battery pack and power converter. A modular representation is used for building the dynamic model of the vehicle drivetrain. This means that every component of the drivetrain (submodule) is modeled separately and has its own general dynamic model, with clearly defined inputs and outputs. Then, all the particular submodules are assembled according to the drivetrain configuration and, in this way, the power flow across the components is completely determined. Dynamic models of electrical components are often based on equivalent circuits, where Kirchhoff’s voltage and current laws are applied to draw the algebraic and differential equations. Here, Randles circuit is used for dynamic modeling of the battery and the electric motor is modeled through the analysis of the equivalent circuit of a separately excited DC motor, where the power converter is included. The mechanical subsystem is defined by MBS3D equations. These equations consider the position, velocity and acceleration of all the bodies comprising the vehicle multibody system. MBS3D 2.0 is entirely written in MATLAB and the structure of the program has been thoroughly studied and understood by the author. MBS3D software is adapted according to the requirements of the applied co-simulation method. Some of the core functions are modified, such as integrator and graphics, and several auxiliary functions are added in order to compute the mathematical model of the electrical components. By coupling and co-simulating both subsystems, it is possible to evaluate the dynamic interaction among all the components of the drivetrain. ‘Tight-coupling’ method is used to cosimulate the sub-models. This approach integrates all subsystems simultaneously and the results of the integration are exchanged by function-call. This means that the integration is done jointly for the mechanical and the electrical subsystem, under a single integrator and then, the speed of integration is determined by the slower subsystem. Simulations are then used to show the performance of the developed EV model. However, this project focuses more on the validation of the computational and mathematical tool for electric and hybrid vehicle simulation. For this purpose, a detailed study and comparison of different integrators within the MATLAB environment is done. Consequently, the main efforts are directed towards the implementation of co-simulation techniques in MBS3D software. In this regard, it is not intended to create an extremely precise EV model in terms of real vehicle performance, although an acceptable level of accuracy is achieved. The gap between the EV model and the real system is filled, in a way, by introducing the gas and brake pedals input, which reflects the actual driver behavior. This input is included directly in the differential equations of the model, and determines the amount of current provided to the electric motor. For a separately excited DC motor, the rotor current is proportional to the traction torque delivered to the car wheels. Therefore, as it occurs in the case of real vehicle models, the propulsion torque in the mathematical model is controlled through acceleration and brake pedal commands. The designed transmission system also includes a reduction gear that adapts the torque coming for the motor drive and transfers it. The main contribution of this project is, therefore, the implementation of a new calculation path for the wheel torques, based on performance characteristics and outputs of the electric powertrain model. Originally, the wheel traction and braking torques were input to MBS3D through a vector directly computed by the user in a MATLAB script. Now, they are calculated as a function of the motor current which, in turn, depends on the current provided by the battery pack across the DC/DC chopper converter. The motor and battery currents and voltages are the solutions of the electrical ODE (Ordinary Differential Equation) system coupled to the multibody system. Simultaneously, the outputs of MBS3D model are the position, velocity and acceleration of the vehicle at all times. The motor shaft speed is computed from the output vehicle speed considering the wheel radius, the gear reduction ratio and the transmission efficiency. This motor shaft speed, somehow available from MBS3D model, is then introduced in the differential equations corresponding to the electrical subsystem. In this way, MBS3D and the electrical powertrain model are interconnected and both subsystems exchange values resulting as expected with tight-coupling approach.When programming mathematical models of complex systems, code optimization is a key step in the process. A way to improve the overall performance of the integration, making use of C/C++ as an alternative programming language, is described and implemented. Although this entails a higher computational burden, it leads to important advantages regarding cosimulation speed and stability. In order to do this, it is necessary to integrate MATLAB with another integrated development environment (IDE), where C/C++ code can be generated and executed. In this project, C/C++ files are programmed in Microsoft Visual Studio and the interface between both IDEs is created by building C/C++ MEX file functions. These programs contain functions or subroutines that can be dynamically linked and executed from MATLAB. This process achieves reductions in simulation time up to two orders of magnitude. The tests performed with different integrators, also reveal the stiff character of the differential equations corresponding to the electrical subsystem, and allow the improvement of the cosimulation process. When varying the parameters of the integration and/or the initial conditions of the problem, the solutions of the system of equations show better dynamic response and stability, depending on the integrator used. Several integrators, with variable and non-variable step-size, and for stiff and non-stiff problems are applied to the coupled ODE system. Then, the results are analyzed, compared and discussed. From all the above, the project can be divided into four main parts: 1. Creation of the equation-based electric vehicle model; 2. Programming, simulation and adjustment of the electric vehicle model; 3. Application of co-simulation methodologies to MBS3D and the electric powertrain subsystem; and 4. Code optimization and study of different integrators. Additionally, in order to deeply understand the context of the project, the first chapters include an introduction to basic vehicle dynamics, current classification of hybrid and electric vehicles and an explanation of the involved technologies such as brake energy regeneration, electric and non-electric propulsion systems for EVs and HEVs (hybrid electric vehicles) and their control strategies. Later, the problem of dynamic modeling of hybrid and electric vehicles is discussed. The integrated development environment and the simulation tool are also briefly described. The core chapters include an explanation of the major co-simulation methodologies and how they have been programmed and applied to the electric powertrain model together with the multibody system dynamic model. Finally, the last chapters summarize the main results and conclusions of the project and propose further research topics. In conclusion, co-simulation methodologies are applicable within the integrated development environments MATLAB and Visual Studio, and the simulation tool MBS3D 2.0, where equation-based models of multidisciplinary subsystems, consisting of mechanical and electrical components, are coupled and integrated in a very efficient way.

Crystal structure of Taq DNA polymerase in complex with an inhibitory Fab: The Fab is directed against an intermediate in the helix-coil dynamics of the enzyme

We report the crystal structure of Thermus aquaticus DNA polymerase I in complex with an inhibitory Fab, TP7, directed against the native enzyme. Some of the residues present in a helical conformation in the native enzyme have adopted a γ turn conformation in the complex. Taken together, structural information that describes alteration of helical structure and solution studies that demonstrate the ability of TP7 to inhibit 100% of the polymerase activity of the enzyme suggest that the change in conformation is probably caused by trapping of an intermediate in the helix-coil dynamics of this helix by the Fab. Antibodies directed against modified helices in proteins have long been anticipated. The present structure provides direct crystallographic evidence. The Fab binds within the DNA binding cleft of the polymerase domain, interacting with several residues that are used by the enzyme in binding the primer:template complex. This result unequivocally corroborates inferences drawn from binding experiments and modeling calculations that the inhibitory activity of this Fab is directly attributable to its interference with DNA binding by the polymerase domain of the enzyme. The combination of interactions made by the Fab residues in both the polymerase and the vestigial editing nuclease domain of the enzyme reveal the structural basis of its preference for binding to DNA polymerases of the Thermus species. The orientation of the structure-specific nuclease domain with respect to the polymerase domain is significantly different from that seen in other structures of this polymerase. This reorientation does not appear to be antibody-induced and implies remarkably high relative mobility between these two domains.

A theory for controlling cell cycle dynamics using a reversibly binding inhibitor

We demonstrate, by using mathematical modeling of cell division cycle (CDC) dynamics, a potential mechanism for precisely controlling the frequency of cell division and regulating the size of a dividing cell. Control of the cell cycle is achieved by artificially expressing a protein that reversibly binds and inactivates any one of the CDC proteins. In the simplest case, such as the checkpoint-free situation encountered in early amphibian embryos, the frequency of CDC oscillations can be increased or decreased by regulating the rate of synthesis, the binding rate, or the equilibrium constant of the binding protein. In a more complex model of cell division, where size-control checkpoints are included, we show that the same reversible binding reaction can alter the mean cell mass in a continuously dividing cell. Because this control scheme is general and requires only the expression of a single protein, it provides a practical means for tuning the characteristics of the cell cycle in vivo.