Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems

The basis set superposition error-free second-order MØller-Plesset perturbation theory of intermolecular interactions was studied. The difficulties of the counterpoise (CP) correction in open-shell systems were also discussed. The calculations were performed by a program which was used for testing the new variants of the theory. It was shown that the CP correction for the diabatic surfaces should be preferred to the adiabatic ones

Diversity, dynamics and activity of mesophilic Archaea in stratified feshwater lakes. Implications in biogeochemical cycles

Aquesta tesi doctoral va estudiar la diversitat (riquesa i abundància), la distribució i la dinàmica de les comunitats planctòniques d'Archaea presents a diferents llacs estratificats temperats d'aigua dolça per aportar evidencies sobre la seva distribució i la seva possible activitat en aquests ecosistemes en relació als cicles biogeoquímics presents en els mateixos. Es varen estudiar dos estanyols d'origen càrstic (l'Estanyol del Vilar durant cinc anys consecutius (2001-2005) i l'Estanyol de Can Coromina) i un llac d'origen volcànic (Llac Kivu) analitzant, per una banda, la seva comunitat planctònica d'Archaea mitjançant una aproximació molecular i, per una altra, la seva possible activitat en aquests ambients (p.e., la nitrificació i la fixació de carboni). Per contextualitzar els resultats, es va realitzar un anàlisi in silico dels patrons de distribució global dels Archaea mesòfils mitjançant un anàlisi a nivell de llinatge combinant seqüències del gen 16S rRNA amb diferents eines estadístiques i d'ecologia general.

Robust Control of Systems Subjected to Uncertain Disturbances and Actuator Dynamics

Esta tesis está enfocada al diseño y validación de controladores robustos que pueden reducir de una manera efectiva las vibraciones structurales producidas por perturbaciones externas tales como terremotos, fuertes vientos o cargas pesadas. Los controladores están diseñados basados en teorías de control tradicionalamente usadas en esta area: Teoría de estabilidad de Lyapunov, control en modo deslizante y control clipped-optimal, una técnica reciente mente introducida : Control Backstepping y una que no había sido usada antes: Quantitative Feedback Theory. La principal contribución al usar las anteriores técnicas, es la solución de problemas de control estructural abiertos tales como dinámicas de actuador, perturbaciones desconocidas, parametros inciertos y acoplamientos dinámicos. Se utilizan estructuras típicas para validar numéricamente los controladores propuestos. Especificamente las estructuras son un edificio de base aislada, una plataforma estructural puente-camión y un puente de 2 tramos, cuya configuración de control es tal que uno o mas problemas abiertos están presentes. Se utilizan tres prototipos experimentales para implementar los controladores robustos propuestos, con el fin de validar experimentalmente su efectividad y viabilidad. El principal resultado obtenido con la presente tesis es el diseño e implementación de controladores estructurales robustos que resultan efectivos para resolver problemas abiertos en control estructural tales como dinámicas de actuador, parámetros inciertos, acoplamientos dinámicos, limitación de medidas y perturbaciones desconocidas.

Studies of dynamics of physical agent ecosystems

This thesis addresses the problem of learning in physical heterogeneous multi-agent systems (MAS) and the analysis of the benefits of using heterogeneous MAS with respect to homogeneous ones. An algorithm is developed for this task; building on a previous work on stability in distributed systems by Tad Hogg and Bernardo Huberman, and combining two phenomena observed in natural systems, task partition and hierarchical dominance. This algorithm is devised for allowing agents to learn which are the best tasks to perform on the basis of each agent's skills and the contribution to the team global performance. Agents learn by interacting with the environment and other teammates, and get rewards from the result of the actions they perform. This algorithm is specially designed for problems where all robots have to co-operate and work simultaneously towards the same goal. One example of such a problem is role distribution in a team of heterogeneous robots that form a soccer team, where all members take decisions and co-operate simultaneously. Soccer offers the possibility of conducting research in MAS, where co-operation plays a very important role in a dynamical and changing environment. For these reasons and the experience of the University of Girona in this domain, soccer has been selected as the test-bed for this research. In the case of soccer, tasks are grouped by means of roles. One of the most interesting features of this algorithm is that it endows MAS with a high adaptability to changes in the environment. It allows the team to perform their tasks, while adapting to the environment. This is studied in several cases, for changes in the environment and in the robot's body. Other features are also analysed, especially a parameter that defines the fitness (biological concept) of each agent in the system, which contributes to performance and team adaptability. The algorithm is applied later to allow agents to learn in teams of homogeneous and heterogeneous robots which roles they have to select, in order to maximise team performance. The teams are compared and the performance is evaluated in the games against three hand-coded teams and against the different homogeneous and heterogeneous teams built in this thesis. This section focuses on the analysis of performance and task partition, in order to study the benefits of heterogeneity in physical MAS. In order to study heterogeneity from a rigorous point of view, a diversity measure is developed building on the hierarchic social entropy defined by Tucker Balch. This is adapted to quantify physical diversity in robot teams. This tool presents very interesting features, as it can be used in the future to design heterogeneous teams on the basis of the knowledge on other teams.