An evolutionary algorithm for the surface structure problem

Many macroscopic properties: hardness, corrosion, catalytic activity, etc. are directly related to the surface structure, that is, to the position and chemical identity of the outermost atoms of the material. Current experimental techniques for its determination produce a “signature” from which the structure must be inferred by solving an inverse problem: a solution is proposed, its corresponding signature computed and then compared to the experiment. This is a challenging optimization problem where the search space and the number of local minima grows exponentially with the number of atoms, hence its solution cannot be achieved for arbitrarily large structures. Nowadays, it is solved by using a mixture of human knowledge and local search techniques: an expert proposes a solution that is refined using a local minimizer. If the outcome does not fit the experiment, a new solution must be proposed again. Solving a small surface can take from days to weeks of this trial and error method. Here we describe our ongoing work in its solution. We use an hybrid algorithm that mixes evolutionary techniques with trusted region methods and reuses knowledge gained during the execution to avoid repeated search of structures. Its parallelization produces good results even when not requiring the gathering of the full population, hence it can be used in loosely coupled environments such as grids. With this algorithm, the solution of test cases that previously took weeks of expert time can be automatically solved in a day or two of uniprocessor time.

SVis: A computational steering visualization environment for surface structure determination

The arrangement of atoms at the surface of a solid accounts for many of its properties: Hardness, chemical activity, corrosion, etc. are dictated by the precise surface structure. Hence, finding it, has a broad range of technical and industrial applications. The ability to solve this problem opens the possibility of designing by computer materials with properties tailored to specific applications. Since the search space grows exponentially with the number of atoms, its solution cannot be achieved for arbitrarily large structures. Presently, a trial and error procedure is used: an expert proposes an structure as a candidate solution and tries a local optimization procedure on it. The solution relaxes to the local minimum in the attractor basin corresponding to the initial point, that might be the one corresponding to the global minimum or not. This procedure is very time consuming and, for reasonably sized surfaces, can take many iterations and much effort from the expert. Here we report on a visualization environment designed to steer this process in an attempt to solve bigger structures and reduce the time needed. The idea is to use an immersive environment to interact with the computation. It has immediate feedback to assess the quality of the proposed structure in order to let the expert explore the space of candidate solutions. The visualization environment is also able to communicate with the de facto local solver used for this problem. The user is then able to send trial structures to the local minimizer and track its progress as they approach the minimum. This allows for simultaneous testing of candidate structures. The system has also proved very useful as an educational tool for the field.

Rauheitsmessung an pharmazeutischen tabletten mittels angularer speckle-korrelation

En este artículo se estudia la calidad del proceso de fabricación pastillas de distinto origen, entre los que se incluyen productos genéricos. El resultado fundamental es que, las marcas oficiales y sus respectivos genéricos, no son iguales desde el punto de vista de su acabado, lo cual repercute directamente en su eficacia.Eine vollsUindige Charakterisierung von pharmazeutischen Tabletten besteht nicht nur in der Analyse der chemischen Zusammensetzung, sondern auch in der Untersuchung der Fertigung der inneren Struktur und der OberfUichenstruktur. Ziel dieser Arbeit ist es, die OberfUichenrauheit von Tabletten an Originalpra• paraten und Generika mittels Angularer Speckle Korre• lation (ASK) zu bestimmen. Die Ergebnisse zeigen un terschiedliche Rauheitswerte bei Tabletten mit gleichem Wirkstoff bei verschiedenen Tragerstoffen. Berührungslose Speckle-Rauheitsmessung konnte eingesetzt werden, um die Regelung des Produktionsprozesses zu verbessern, z. B. wahrend die Tabletten aus Pulver gepresst werden. A complete characterization of pharmaceutical tablets requires not only the analysis of its chemical com• pounds, but also of its inner and surface structure manufacturing. The aim of this work is to determine the sur face roughness of original and generic tablets by means of angular speckle correlation (ASC). The results show different roughness properties between tablets with the same active ingredients, but with different excipients. Contactless speckle roughness measurements could be used to im• prove the control of the production process, e. g., when tablets are pressed from powder.

Método para la Construcción Automática de Ontologías Basado en Patrones Lingüísticos

La tesis que se presenta tiene como propósito la construcción automática de ontologías a partir de textos, enmarcándose en el área denominada Ontology Learning. Esta disciplina tiene como objetivo automatizar la elaboración de modelos de dominio a partir de fuentes información estructurada o no estructurada, y tuvo su origen con el comienzo del milenio, a raíz del crecimiento exponencial del volumen de información accesible en Internet. Debido a que la mayoría de información se presenta en la web en forma de texto, el aprendizaje automático de ontologías se ha centrado en el análisis de este tipo de fuente, nutriéndose a lo largo de los años de técnicas muy diversas provenientes de áreas como la Recuperación de Información, Extracción de Información, Sumarización y, en general, de áreas relacionadas con el procesamiento del lenguaje natural. La principal contribución de esta tesis consiste en que, a diferencia de la mayoría de las técnicas actuales, el método que se propone no analiza la estructura sintáctica superficial del lenguaje, sino que estudia su nivel semántico profundo. Su objetivo, por tanto, es tratar de deducir el modelo del dominio a partir de la forma con la que se articulan los significados de las oraciones en lenguaje natural. Debido a que el nivel semántico profundo es independiente de la lengua, el método permitirá operar en escenarios multilingües, en los que es necesario combinar información proveniente de textos en diferentes idiomas. Para acceder a este nivel del lenguaje, el método utiliza el modelo de las interlinguas. Estos formalismos, provenientes del área de la traducción automática, permiten representar el significado de las oraciones de forma independiente de la lengua. Se utilizará en concreto UNL (Universal Networking Language), considerado como la única interlingua de propósito general que está normalizada. La aproximación utilizada en esta tesis supone la continuación de trabajos previos realizados tanto por su autor como por el equipo de investigación del que forma parte, en los que se estudió cómo utilizar el modelo de las interlinguas en las áreas de extracción y recuperación de información multilingüe. Básicamente, el procedimiento definido en el método trata de identificar, en la representación UNL de los textos, ciertas regularidades que permiten deducir las piezas de la ontología del dominio. Debido a que UNL es un formalismo basado en redes semánticas, estas regularidades se presentan en forma de grafos, generalizándose en estructuras denominadas patrones lingüísticos. Por otra parte, UNL aún conserva ciertos mecanismos de cohesión del discurso procedentes de los lenguajes naturales, como el fenómeno de la anáfora. Con el fin de aumentar la efectividad en la comprensión de las expresiones, el método provee, como otra contribución relevante, la definición de un algoritmo para la resolución de la anáfora pronominal circunscrita al modelo de la interlingua, limitada al caso de pronombres personales de tercera persona cuando su antecedente es un nombre propio. El método propuesto se sustenta en la definición de un marco formal, que ha debido elaborarse adaptando ciertas definiciones provenientes de la teoría de grafos e incorporando otras nuevas, con el objetivo de ubicar las nociones de expresión UNL, patrón lingüístico y las operaciones de encaje de patrones, que son la base de los procesos del método. Tanto el marco formal como todos los procesos que define el método se han implementado con el fin de realizar la experimentación, aplicándose sobre un artículo de la colección EOLSS “Encyclopedia of Life Support Systems” de la UNESCO. ABSTRACT The purpose of this thesis is the automatic construction of ontologies from texts. This thesis is set within the area of Ontology Learning. This discipline aims to automatize domain models from structured or unstructured information sources, and had its origin with the beginning of the millennium, as a result of the exponential growth in the volume of information accessible on the Internet. Since most information is presented on the web in the form of text, the automatic ontology learning is focused on the analysis of this type of source, nourished over the years by very different techniques from areas such as Information Retrieval, Information Extraction, Summarization and, in general, by areas related to natural language processing. The main contribution of this thesis consists of, in contrast with the majority of current techniques, the fact that the method proposed does not analyze the syntactic surface structure of the language, but explores his deep semantic level. Its objective, therefore, is trying to infer the domain model from the way the meanings of the sentences are articulated in natural language. Since the deep semantic level does not depend on the language, the method will allow to operate in multilingual scenarios, where it is necessary to combine information from texts in different languages. To access to this level of the language, the method uses the interlingua model. These formalisms, coming from the area of machine translation, allow to represent the meaning of the sentences independently of the language. In this particular case, UNL (Universal Networking Language) will be used, which considered to be the only interlingua of general purpose that is standardized. The approach used in this thesis corresponds to the continuation of previous works carried out both by the author of this thesis and by the research group of which he is part, in which it is studied how to use the interlingua model in the areas of multilingual information extraction and retrieval. Basically, the procedure defined in the method tries to identify certain regularities at the UNL representation of texts that allow the deduction of the parts of the ontology of the domain. Since UNL is a formalism based on semantic networks, these regularities are presented in the form of graphs, generalizing in structures called linguistic patterns. On the other hand, UNL still preserves certain mechanisms of discourse cohesion from natural languages, such as the phenomenon of the anaphora. In order to increase the effectiveness in the understanding of expressions, the method provides, as another significant contribution, the definition of an algorithm for the resolution of pronominal anaphora limited to the model of the interlingua, in the case of third person personal pronouns when its antecedent is a proper noun. The proposed method is based on the definition of a formal framework, adapting some definitions from Graph Theory and incorporating new ones, in order to locate the notions of UNL expression and linguistic pattern, as well as the operations of pattern matching, which are the basis of the method processes. Both the formal framework and all the processes that define the method have been implemented in order to carry out the experimentation, applying on an article of the "Encyclopedia of Life Support Systems" of the UNESCO-EOLSS collection.

Influence of tillage on soil surface roughness structure andsurface porosity.

Soil erosion is a complex phenomenon involving the detachment and transport of soil particles, storage and runoff of rainwater, and infiltration. The relative magnitude and importance of these processes depends on several factors being one of them surface microtopography, usually quantified trough soil surface roughness (SSR). Surface soil porosity and SSR can be altered by tillage operation. Even though the surface porosity is an important parameter of a tilled field, however, no practical technique for rapid and non-contact measurement of surface porosity has been developed yet.

In situ control of the GE(100)surface domain structure for III-V multijunction solar cells

Vicinal Ge(100) is the common substrate for state of the art multi-junction solar cells grown by metal-organic vapor phase epitaxy (MOVPE). While triple junction solar cells based on Ge(100) present efficiencies mayor que 40%, little is known about the microscopic III-V/Ge(100) nucleation and its interface formation. A suitable Ge(100) surface preparation prior to heteroepitaxy is crucial to achieve low defect densities in the III-V epilayers. Formation of single domain surfaces with double layer steps is required to avoid anti-phase domains in the III-V films. The step formation processes in MOVPE environment strongly depends on the major process parameters such as substrate temperature, H2 partial pressure, group V precursors [1], and reactor conditions. Detailed investigation of these processes on the Ge(100) surface by ultrahigh vacuum (UHV) based standard surface science tools are complicated due to the presence of H2 process gas. However, in situ surface characterization by reflection anisotropy spectroscopy (RAS) allowed us to study the MOVPE preparation of Ge(100) surfaces directly in dependence on the relevant process parameters [2, 3, 4]. A contamination free MOVPE to UHV transfer system [5] enabled correlation of the RA spectra to results from UHV-based surface science tools. In this paper, we established the characteristic RA spectra of vicinal Ge(100) surfaces terminated with monohydrides, arsenic and phosphorous. RAS enabled in situ control of oxide removal, H2 interaction and domain formation during MOVPE preparation.