Study of crystal structure and phase transition studies in perovskite-type oxides using powder-diffraction techniques and symmetry-mode analysis.

251 p.

Structural Synthesis of 3-DoF Spatial Fully Parallel Manipulators

In this paper, the architectures of three degrees of freedom (3-DoF) spatial, fully parallel manipulators (PMs), whose limbs are structurally identical, are obtained systematically. To do this, the methodology followed makes use of the concepts of the displacement group theory of rigid body motion. This theory works with so-called 'motion generators'. That is, every limb is a kinematic chain that produces a certain type of displacement in the mobile platform or end-effector. The laws of group algebra will determine the actual motion pattern of the end-effector. The structural synthesis is a combinatorial process of different kinematic chains' topologies employed in order to get all of the 3-DoF motion pattern possibilities in the end-effector of the fully parallel manipulator.

Analysis and control of transient spectra using time-dependent density functional theory.

215 p.

A rational fraction polynomials model to study vertical dynamic wheel-rail interaction

This paper presents a model designed to study vertical interactions between wheel and rail when the wheel moves over a rail welding. The model focuses on the spatial domain, and is drawn up in a simple fashion from track receptances. The paper obtains the receptances from a full track model in the frequency domain already developed by the authors, which includes deformation of the rail section and propagation of bending, elongation and torsional waves along an infinite track. Transformation between domains was secured by applying a modified rational fraction polynomials method. This obtains a track model with very few degrees of freedom, and thus with minimum time consumption for integration, with a good match to the original model over a sufficiently broad range of frequencies. Wheel-rail interaction is modelled on a non-linear Hertzian spring, and consideration is given to parametric excitation caused by the wheel moving over a sleeper, since this is a moving wheel model and not a moving irregularity model. The model is used to study the dynamic loads and displacements emerging at the wheel-rail contact passing over a welding defect at different speeds.

Long-lived oscillatory incoherent electron dynamics in molecules: trans-polyacetylene oligomers

We identify an intriguing feature of the electron-vibrational dynamics of molecular systems via a computational examination of trans-polyacetylene oligomers. Here, via the vibronic interactions, the decay of an electron in the conduction band resonantly excites an electron in the valence band, and vice versa, leading to oscillatory exchange of electronic population between two distinct electronic states that lives for up to tens of picoseconds. The oscillatory structure is reminiscent of beating patterns between quantum states and is strongly suggestive of the presence of long-lived molecular electronic coherence. Significantly, however, a detailed analysis of the electronic coherence properties shows that the oscillatory structure arises from a purely incoherent process. These results were obtained by propagating the coupled dynamics of electronic and vibrational degrees of freedom in a mixed quantum-classical study of the Su-Schrieffer-Heeger Hamiltonian for polyacetylene. The incoherent process is shown to occur between degenerate electronic states with distinct electronic configurations that are indirectly coupled via a third auxiliary state by vibronic interactions. A discussion of how to construct electronic superposition states in molecules that are truly robust to decoherence is also presented

From transistor to trapped-ion computers for quantum chemistry

Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when applied to large quantum systems. As pointed out by Feynman, this restriction is intrinsic to all computational models based on classical physics. Recently, the rapid advancement of trapped-ion technologies has opened new possibilities for quantum control and quantum simulations. Here, we present an efficient toolkit that exploits both the internal and motional degrees of freedom of trapped ions for solving problems in quantum chemistry, including molecular electronic structure, molecular dynamics, and vibronic coupling. We focus on applications that go beyond the capacity of classical computers, but may be realizable on state-of-the-art trapped-ion systems. These results allow us to envision a new paradigm of quantum chemistry that shifts from the current transistor to a near-future trapped-ion-based technology.

Diseño y evaluación de un sistema de medida de aceleración en el elemento terminal de un manipulador de cinemática paralela

[ES]Este proyecto tiene como objetivo desarrollar una línea de investigación de opciones de sensorización de un mecanismo mediante acelerómetros. Se construirá para ello un sistema de adquisición y tratamiento de señales destinado a la sensorización de un mecanismo de cinemática paralela en base a los conocimientos adquiridos durante el curso. Se trabajará además con otros alumnos para llevar a cabo el diseño y montaje de un robot prototipo de cinemática paralela de dos grados de libertad sobre el que se experimentará y llevará a cabo el proyecto. Se plantean de este modo dos líneas de trabajo que se desarrollarán en este proyecto: Elaboración de un sistema de adquisición y tratamiento de señales adaptable a distintos sensores. Utilización de señales de múltiples acelerómetros para conocer en primer lugar aceleración, y de ser posible, posición de puntos de interés del mecanismo.

Análisis cinemático del robot antropomórfico IRB120 de ABB

[ES]En el siguiente Trabajo Fin de Grado se va a exponer el análisis cinemático y desarrollo de un modelo virtual para la implementación de las ecuaciones cinemáticas del robot IRB120 de ABB llevados a cabo durante el curso 2013/2014. Comenzando por un estudio del Estado del Arte de la robótica industrial, se plantean seguidamente las ecuaciones de localización del robot en función de las variables de entrada mediante el método matricial. Estas ecuaciones son implementadas en un modelo de MatLab para usarlas en la resolución del problema de posición directo e inverso, y son también usadas en herramientas de creación de trayectorias. Además, sus derivadas se utilizan en el cálculo de velocidades del elemento terminal. Por último, se muestra la creación del prototipo 3D del robot, así como un interfaz gráfico de control del robot para el usuario, y los trabajos de validación llevados a cabo de los mencionados modelos virtuales sobre el robot real.

Control de un sistema de accionamientos de traslación basado en correa para un manipulador de cinemática paralela

[ES]Este Trabajo de Fin de Grado “Control de un sistema de accionamientos de traslación basado en correa para un manipulador de cinemática paralela” tiene como objetivo principal la implementación de un sistema de control que nos permita manejar un manipulador de cinemática paralela de dos grados de libertad accionado mediante dos motores eléctricos de corriente continua. Como componente central de este sistema de control, se dispondrá de un ordenador portátil cuyo procesador será el encargado de ejecutar las acciones necesarias para que pueda llevarse a cabo esta actividad de control. De esta forma, la tarea más importante y laboriosa a llevar cabo en este proyecto será el desarrollo de un aplicación de control que, corriendo en el citado ordenador, permitirá al usuario manejar el manipulador de cinemática paralela en cuestión. Para ello, esta aplicación deberá ser capaz de interpretar las ordenes de movimiento dadas por el usuario y transmitirlas al procesador del mencionado ordenador. Además de todo lo anterior, para completar el desarrollo del sistema de control, será necesaria la implementación de diversos sensores que se encargarán de detectar y transmitir las señales necesarias para evitar situaciones de emergencia en el que el manipulador estuviese a punto de chocar con algún objeto o persona. En conclusión, mediante el cumplimiento de los objetivos de este Trabajo de Fin de Grado, se va a disponer de un sistema de control sencillo, intuitivo y fácilmente operable, que va a permitir a cualquier futuro usuario del mismo el manejo de un robot de cinemática paralela.

Spin-helical Dirac states in graphene induced by polar-substrate surfaces with giant spin-orbit interaction: a new platform for spintronics

Spintronics, or spin electronics, is aimed at efficient control and manipulation of spin degrees of freedom in electron systems. To comply with demands of nowaday spintronics, the studies of electron systems hosting giant spin-orbit-split electron states have become one of the most important problems providing us with a basis for desirable spintronics devices. In construction of such devices, it is also tempting to involve graphene, which has attracted great attention because of its unique and remarkable electronic properties and was recognized as a viable replacement for silicon in electronics. In this case, a challenging goal is to lift spin degeneracy of graphene Dirac states. Here, we propose a novel pathway to achieve this goal by means of coupling of graphene and polar-substrate surface states with giant Rashba-type spin-splitting. We theoretically demonstrate it by constructing the graphene@BiTeCl system, which appears to possess spin-helical graphene Dirac states caused by the strong interaction of Dirac and Rashba electrons. We anticipate that our findings will stimulate rapid growth in theoretical and experimental investigations of graphene Dirac states with real spin-momentum locking, which can revolutionize the graphene spintronics and become a reliable base for prospective spintronics applications.

Insights into mechanism kinematics for protein motion simulation

Background: The high demanding computational requirements necessary to carry out protein motion simulations make it difficult to obtain information related to protein motion. On the one hand, molecular dynamics simulation requires huge computational resources to achieve satisfactory motion simulations. On the other hand, less accurate procedures such as interpolation methods, do not generate realistic morphs from the kinematic point of view. Analyzing a protein's movement is very similar to serial robots; thus, it is possible to treat the protein chain as a serial mechanism composed of rotational degrees of freedom. Recently, based on this hypothesis, new methodologies have arisen, based on mechanism and robot kinematics, to simulate protein motion. Probabilistic roadmap method, which discretizes the protein configurational space against a scoring function, or the kinetostatic compliance method that minimizes the torques that appear in bonds, aim to simulate protein motion with a reduced computational cost. Results: In this paper a new viewpoint for protein motion simulation, based on mechanism kinematics is presented. The paper describes a set of methodologies, combining different techniques such as structure normalization normalization processes, simulation algorithms and secondary structure detection procedures. The combination of all these procedures allows to obtain kinematic morphs of proteins achieving a very good computational cost-error rate, while maintaining the biological meaning of the obtained structures and the kinematic viability of the obtained motion. Conclusions: The procedure presented in this paper, implements different modules to perform the simulation of the conformational change suffered by a protein when exerting its function. The combination of a main simulation procedure assisted by a secondary structure process, and a side chain orientation strategy, allows to obtain a fast and reliable simulations of protein motion.