Exact quantum Monte Carlo methods for correlated electron systems

Thema dieser Arbeit ist die Entwicklung und Kombination verschiedener numerischer Methoden, sowie deren Anwendung auf Probleme stark korrelierter Elektronensysteme. Solche Materialien zeigen viele interessante physikalische Eigenschaften, wie z.B. Supraleitung und magnetische Ordnung und spielen eine bedeutende Rolle in technischen Anwendungen. Es werden zwei verschiedene Modelle behandelt: das Hubbard-Modell und das Kondo-Gitter-Modell (KLM). In den letzten Jahrzehnten konnten bereits viele Erkenntnisse durch die numerische Lösung dieser Modelle gewonnen werden. Dennoch bleibt der physikalische Ursprung vieler Effekte verborgen. Grund dafür ist die Beschränkung aktueller Methoden auf bestimmte Parameterbereiche. Eine der stärksten Einschränkungen ist das Fehlen effizienter Algorithmen für tiefe Temperaturen.rnrnBasierend auf dem Blankenbecler-Scalapino-Sugar Quanten-Monte-Carlo (BSS-QMC) Algorithmus präsentieren wir eine numerisch exakte Methode, die das Hubbard-Modell und das KLM effizient bei sehr tiefen Temperaturen löst. Diese Methode wird auf den Mott-Übergang im zweidimensionalen Hubbard-Modell angewendet. Im Gegensatz zu früheren Studien können wir einen Mott-Übergang bei endlichen Temperaturen und endlichen Wechselwirkungen klar ausschließen.rnrnAuf der Basis dieses exakten BSS-QMC Algorithmus, haben wir einen Störstellenlöser für die dynamische Molekularfeld Theorie (DMFT) sowie ihre Cluster Erweiterungen (CDMFT) entwickelt. Die DMFT ist die vorherrschende Theorie stark korrelierter Systeme, bei denen übliche Bandstrukturrechnungen versagen. Eine Hauptlimitation ist dabei die Verfügbarkeit effizienter Störstellenlöser für das intrinsische Quantenproblem. Der in dieser Arbeit entwickelte Algorithmus hat das gleiche überlegene Skalierungsverhalten mit der inversen Temperatur wie BSS-QMC. Wir untersuchen den Mott-Übergang im Rahmen der DMFT und analysieren den Einfluss von systematischen Fehlern auf diesen Übergang.rnrnEin weiteres prominentes Thema ist die Vernachlässigung von nicht-lokalen Wechselwirkungen in der DMFT. Hierzu kombinieren wir direkte BSS-QMC Gitterrechnungen mit CDMFT für das halb gefüllte zweidimensionale anisotrope Hubbard Modell, das dotierte Hubbard Modell und das KLM. Die Ergebnisse für die verschiedenen Modelle unterscheiden sich stark: während nicht-lokale Korrelationen eine wichtige Rolle im zweidimensionalen (anisotropen) Modell spielen, ist in der paramagnetischen Phase die Impulsabhängigkeit der Selbstenergie für stark dotierte Systeme und für das KLM deutlich schwächer. Eine bemerkenswerte Erkenntnis ist, dass die Selbstenergie sich durch die nicht-wechselwirkende Dispersion parametrisieren lässt. Die spezielle Struktur der Selbstenergie im Impulsraum kann sehr nützlich für die Klassifizierung von elektronischen Korrelationseffekten sein und öffnet den Weg für die Entwicklung neuer Schemata über die Grenzen der DMFT hinaus.

Interplay Between Finite Resources and a Local Defect in an Asymmetric Simple Exclusion Process

When particle flux is regulated by multiple factors such as particle supply and varying transport rate, it is important to identify the respective dominant regimes. We extend the well-studied totally asymmetric simple exclusion model to investigate the interplay between a controlled entrance and a local defect site. The model mimics cellular transport phenomena where there is typically a finite particle pool and nonuniform moving rates due to biochemical kinetics. Our simulations reveal regions where, despite an increasing particle supply, the current remains constant while particles redistribute in the system. Exploiting a domain wall approach with mean-field approximation, we provide a theoretical ground for our findings. The results in steady-state current and density profiles provide quantitative insights into the regulation of the transcription and translation process in bacterial protein synthesis.

Bulk Metallic Glasses Deform via Slip Avalanches

For the first time in metallic glasses, we extract both the exponents and scaling functions that describe the nature, statistics, and dynamics of slip events during slow deformation, according to a simple mean field model. We model the slips as avalanches of rearrangements of atoms in coupled shear transformation zones (STZs). Using high temporal resolution measurements, we find the predicted, different statistics and dynamics for small and large slips thereby excluding self-organized criticality. The agreement between model and data across numerous independent measures provides evidence for slip avalanches of STZs as the elementary mechanism of inhomogeneous deformation in metallic glasses.

Structure-activity relationships from in vitro efficacies of the thiazolide series against the intracellular apicomplexan protozoan Neospora caninum

Nitazoxanide (2-acetolyloxy-N-(5-nitro 2-thiazolyl) benzamide; NTZ) represents the parent compound of a novel class of broad-spectrum anti-parasitic compounds named thiazolides. NTZ is active against a wide variety of intestinal and tissue-dwelling helminths, protozoa, enteric bacteria and a number of viruses infecting animals and humans. While potent, this poses a problem in practice, since this obvious non-selectivity can lead to undesired side effects in both humans and animals. In this study, we used real time PCR to determine the in vitro activities of 29 different thiazolides (NTZ-derivatives), which carry distinct modifications on both the thiazole- and the benzene moieties, against the tachyzoite stage of the intracellular protozoan Neospora caninum. The goal was to identify a highly active compound lacking the undesirable nitro group, which would have a more specific applicability, such as in food animals. By applying self-organizing molecular field analysis (SOMFA), these data were used to develop a predictive model for future drug design. SOMFA performs self-alignment of the molecules, and takes into account the steric and electrostatic properties, in order to determine 3D-quantitative structure activity relationship models. The best model was obtained by overlay of the thiazole moieties. Plotting of predicted versus experimentally determined activity produced an r2 value of 0.8052 and cross-validation using the "leave one out" methodology resulted in a q2 value of 0.7987. A master grid map showed that large steric groups at the R2 position, the nitrogen of the amide bond and position Y could greatly reduce activity, and the presence of large steric groups placed at positions X, R4 and surrounding the oxygen atom of the amide bond, may increase the activity of thiazolides against Neospora caninum tachyzoites. The model obtained here will be an important predictive tool for future development of this important class of drugs.

Phase diagram with an enhanced spin-glass region of the mixed Ising–XY magnet LiHo{x}Er{1-x}F{4}

We present the experimental phase diagram of LiHoxEr1-xF4, a dilution series of dipolar-coupled model magnets. The phase diagram was determined using a combination of ac susceptibility and neutron scattering. Three unique phases in addition to the Ising ferromagnet LiHoF4 and the XY antiferromagnet LiErF4 have been identified. Below x = 0.86, an embedded spin-glass phase is observed, where a spin glass exists within the ferromagnetic structure. Below x = 0.57, an Ising spin glass is observed consisting of frozen needlelike clusters. For x ∼ 0.3–0.1, an antiferromagnetically coupled spin glass occurs. A reduction of TC(x) for the ferromagnet is observed which disobeys the mean-field predictions that worked for LiHoxY1-xF4.

Nonequilibrium hysteresis and spin relaxation in the mixed-anisotropy dipolar-coupled spin-glass LiHo0.5Er0.5F4

We present a study of the model spin-glass LiHo0.5Er0.5F4 using simultaneous ac susceptibility, magnetization, and magnetocaloric effect measurements along with small angle neutron scattering (SANS) at sub-Kelvin temperatures. All measured bulk quantities reveal hysteretic behavior when the field is applied along the crystallographic c axis. Furthermore, avalanchelike relaxation is observed in a static field after ramping from the zero-field-cooled state up to 200–300 Oe. SANS measurements are employed to track the microscopic spin reconfiguration throughout both the hysteresis loop and the related relaxation. Comparing the SANS data to inhomogeneous mean-field calculations performed on a box of one million unit cells provides a real-space picture of the spin configuration. We discover that the avalanche is being driven by released Zeeman energy, which heats the sample and creates positive feedback, continuing the avalanche. The combination of SANS and mean-field simulations reveal that the conventional distribution of cluster sizes is replaced by one with a depletion of intermediate cluster sizes for much of the hysteresis loop.

Temporally Coherent Disparity Maps Using CRFs with Fast 4D Filtering

State of the art methods for disparity estimation achieve good results for single stereo frames, but temporal coherence in stereo videos is often neglected. In this paper we present a method to compute temporally coherent disparity maps. We define an energy over whole stereo sequences and optimize their Conditional Random Field (CRF) distributions using mean-field approximation. We introduce novel terms for smoothness and consistency between the left and right views, and perform CRF optimization by fast, iterative spatio-temporal filtering with linear complexity in the total number of pixels. Our results rank among the state of the art while having significantly less flickering artifacts in stereo sequences.

The Effects of Credit Risk on Dynamic Portfolio Management: A New Computational Approach

The study investigates the role of credit risk in a continuous time stochastic asset allocation model, since the traditional dynamic framework does not provide credit risk flexibility. The general model of the study extends the traditional dynamic efficiency framework by explicitly deriving the optimal value function for the infinite horizon stochastic control problem via a weighted volatility measure of market and credit risk. The model's optimal strategy was then compared to that obtained from a benchmark Markowitz-type dynamic optimization framework to determine which specification adequately reflects the optimal terminal investment returns and strategy under credit and market risks. The paper shows that an investor's optimal terminal return is lower than typically indicated under the traditional mean-variance framework during periods of elevated credit risk. Hence I conclude that, while the traditional dynamic mean-variance approach may indicate the ideal, in the presence of credit-risk it does not accurately reflect the observed optimal returns, terminal wealth and portfolio selection strategies.

Conservación de zapallos (Cucurbita pepo L.) var. Frontera : cultivo orgánico y tradicional

Objetivos: Determinar el período de conservación de zapallo orgánico respecto del tradicional, en dos condiciones de almacenamiento. Materiales y métodos: Zapallos variedad Frontera se limpiaron en seco y se pesaron individualmente para controlar pérdida de peso; se consignaron características externas. Para determinar deshidratación se midió humedad en la pulpa (estufa 105 °C). Para conservación, acondicionamiento en cajones de madera con viruta, en galpón (temperatura y humedad ambiente) y antecámara (15- 20 °C y 70-85 % HR). Duración 187 días. Comparación sensorial, al inicio y al final de la conservación, considerando: color, olor, sabor, retrogusto, jugosidad, textura y calidad general. Se utilizó planilla con escala mixta estructurada de 9 puntos y participaron jueces semientrenados (n = 10). Evaluación de datos por análisis de varianza = 0.05. Conclusiones: En las condiciones del ensayo, el período de conservación no debe ser superior a los 105 días por aparición de podredumbre. Por deshidratación superior al 60 %, debe ser inferior a 68 días para antecámara, 105 días para orgánicos de galpón y 105-126 días para tradicionales de galpón. Las características sensoriales iniciales de los zapallos orgánicos fueron mejores; al final se destacaron los tradicionales en galpón, luego los orgánicos en galpón y los conservados en antecámara presentaron características inferiores.

Preliminary results and documentation of sediment cores CRP2 and CRP-2A from the Ross Sea off Cape Roberts, Antarctica

The site for CRP-2, 14 km east of Cape Roberts (77.006°S; 163.719°E), was selected to overlap the early Miocene strata cored in nearby CRP-1, and to sample deeper into the east-dipping strata near the western margin ofe he Victoria Land Basin to investigate Palaeogene climatic and tectonic history. CRP-2 was cored from 5 to 57 mbsf (metres below the sea floor) (core recovery 91 %), with a deviation resulting in CRP-2A being cored at the same site. CRP-2A reached down to 624mbsf (recovery 95%), and to strata with an age of c. 33-35 Ma. Drilling took place from 16 October to 25 November 1998, on 2.0-2.2 m of sea ice and through 178 m of water. Core fractures and other physical properties, such as sonic velocity, density and magnetic susceptibility, were measured throughout the core. Down-hole logs for these and other properties were run from 63 to 167 mbsf and subsequently from 200 to 623 mbsf, although density and velocity data could be obtained only to 440 mbsf because of hole collapse. Sonic velocity averages c. 2.0 km S-1 for the upper part of the hole, but there is an sharp increase to c. 3.0 km s-1 and also a slight angular unconformity, at 306 mbsf, corresponding most likely to the early/late Oligocene boundary (c. 28-30 Ma). Velocity then increases irregularly to around 3.6 km s-1 at the bottom of the hole, which is estimated to lie 120 m above the V4/V5 boundary. The higher velocities below 306 mbsf probably reflect more extensive carbonate and common pyrite cementation, in patches, nodules, bedding-parallel masses and as vein infills. Dip of the strata also increases down-hole from 3° in the upper 300 in to over 10° at the bottom. Temperature gradient is 21° k-1. Over 2 000 fractures were logged through the hole. Borehole televiewer imagery was obtained for the interval from 200 to 440 mbsf to orient the fractures for stress field analysis. Lithostratigraphical descriptions on a scale of 1:20 are presented for the full length of the core, along with core box images, as a 200 page supplement to this issue. The hole initially passed through a layer of muddy gravel to 5.5 mbsf (Lithological Sub-Unit or LSU 1.1), and then into a Quaternary diatom-bearing clast-rich diamicton to 21 mbsf (LSU 2. l), with an interval of alternating compact diamicton and loose sand, and containing a rich Pliocene foraminiferal fauna, to 27 mbsf (LSU 2.2). The unit beneath this (LSU 3.1) has similar physical properties (sonic velocity, porosity, magnetic susceptibility) and includes diamictites of similar character to those of LSU 2.1 and 2.2, but an early Miocene (c. 19 Ma) diatom assemblage at 28 mbsf (top of LSU 3.1) shows that this sub-unit is part of the older section. The strata beneath 27 mbsf, primary target for the project, extend from early Miocene to perhaps latest Eocene age, and are largely cyclic glacimarine nearshore to offshore sediments. They are described as 41 lithological sub-units and interpreted in terms of 12 recurrent lithofacies. These are 1) mudstone, 2) inter-stratified mudstone and sandstone, 3) muddy very fine to coarse sandstone, 4) well-sorted stratified fine sandstone, 5) moderately to well-sorted, medium-grained sandstone, 6) stratified diamictite, 7) massive diamictite, 8) rhythmically inter-stratified sandstone and mudstone, 9) clast-supported conglomerate, 10) matrix-supported conglomerate, 11) mudstone breccia and 12) volcaniclastic sediment. Sequence stratigraphical analysis has identified 22 unconformity-bounded depositional sequences in pre- Pliocene strata. They typically comprise a four-part architecture involving, in ascending order, 1) a sharp-based coarse-grained unit (Facies 6,7,9 or 10), 2) a fining-upward succession of sandstones (Facies 3 and 4), 3) a mudstone interval (Facies l), in some cases coarsening upward to muddy sandstones (Facies 3), and 4) a sharp-based sandstone dominated succession (mainly Facies 4). The cyclicity recorded by the strata is interpreted in terms of a glacier ice margin retreating and advancing from land to the west, and of rises and falls in sea level. Analysis of sequence periodicity awaits afirmer chronology. However, apreliminary spectral analysis of magnetic susceptibility for a deepwater mudstone within one of the sequences (from 339 to 347 mbsf) reveals ratios between hierarchical levels that are similar to those of the three Milankovitch orbital forcing periodicities. The strata contain a wide range of fossils, the most abundant being marine diatoms. These commonly form up to 5% of the sediment, though in places the core is barren (notably between 300 and 412 mbsf). Fifty samples out of 250 reviewed were studied in detail. The assemblages define ten biostratigraphical zones, some of them based on local or as yet undescribed forms. The assemblages are neritic, and largely planktonic, suggesting that the sea floor was mostly below the photic zone throughout deposition of the corcd sequence. Calcareous nannofossils, representing incursions of ocean surface waters, are much less common (72 out of 183 samples examined) and restricted to mudstone intervals a few tens of metres thick, but are important for dating. Foraminifera are also sparse (73 out of 135 samples) and represented only by calcareous benthic species. Changing assemblages indicate a shift from inshore environments in the early Oligocenc to outer shelf in the late Oligocenc, returning to inshore in the early Miocene. Marine palynomorplis yielded large numbers of well-preserved forms from most of the 116 samples examined. The new in situ assemblagc found last year in CRP-1 is extended down into the late Oligocene and a further new assemblage is found in the early Oligoccnc. Many taxa are new, and cannot us yet contribute to an improved understanding of chronology or ecology. Marine invertebrate macrofossils, mostly molluscs and serpulid tubes, are scattered throughout the core. Preservation is good in mudstones but poor in other lithologies. Climate on land is reflected in the content of terrestrial palynomorphs, which are extremely scarce down to c. 300 mbsf. Some forms are reworked, and others represent a low growing sparse tundra with at least one species of Nothofagus. Beneath this level, a significantly greater diversity and abundance suggests a milder climate and a low diversity woody vegetation in the early Oligocene, but still far short of the richness found in known Eocene strata of the region. Sedimentary facies in the oldest strata also suggest a milder climate in the oldest strata cored, with indications of substantial glacial melt-water discharges, but are typical of a coldcr climate in late Oligocene and early Miocene times. Clast analyses from diamictites reveal weak to random fabrics, suggesting either lack of ice-contact deposition or post-depositional modification, but periods when ice grounded at the drill site are inferred from thin zones of in-situ brecciated rock and soft-sediment folding. These are more common above c. 300 mbsf, perhaps reflecting more extensive glacial advances during deposition of those strata. Erosion of the adjacent Transantarctic Mountains through Jurassic basalt and dolerite-intruded Beacon strata into basement rocks beneath is recorded by petrographical studies of clast and sand grain assemblages. Core below 310 mbsf contains a dominance of fine-grained Jurassic dolerite and basalt fragments along with Beacon-derived coal debris and rounded quartz grains, whereas the strata above this level have a much higher proportion of basement derived granitoids, implying that the large areas of the adjacent mountains had been eroded to basement by the end of the early Oligocene. There is little indication of rift-related volcanism below 310 mbsf. Above this, however, basaltic and trachytic tephras are common, especially from 280 to 200 mbsf, from 150 to 46 mbsf, and in Pliocene LSU 2.2 from 21 to 27 mbsf. The largest volcanic eruptions generated layers of coarse (up to 1 cm) trachytic pumice lapilli between 97 and 114 mbsf. The thickest of these (1.2 m at 112 mbsf) may have produced an eruptive column extending tens of km into the stratosphere. A source within a few tens of km of the drill site is considered most likely. Present age estimates for the pre-Pliocene sequence are based mainly on biostratigraphy (using mainly marine diatoms and to a lesser extent calcareous nannofossils), with the age of the tephra from 112 to 114 mbsf (21.44k0.05 Ma from 84 crystals by Ar-Ar) as a key reference point. Although there are varied and well-preserved microfossil assemblages through most of the sequence (notably of diatoms and marine palynomorphs), they comprise largely taxa either known only locally or as yet undescribed. In addition, sequence stratigraphical analysis and features in the core itself indicate numerous disconformities. The present estimate from diatom assemblages is that the interval from 27 to 130 mbsf is early Miocene in age (c. 19 to 23.5 Ma), consistent with the Ar-Ar age from 112 to 114 mbsf. Diatom assemblages also indicate that the late Oligocene epoch extends from c. 130 to 307 mbsf, which is supported by late Oligocene nannofossils from 130 to 185 mbsf. Strata from 307 to 412 mbsf have no age-diagnostic assemblages, but below this early Oligocene diatoms and nannofossils have been recovered. A nannoflora at the bottom of the hole is consistent with an earliest Oligocene or latest Eocene age. Magnetostratigraphical studies based on about 1000 samples, 700 of which have so far undergone demagnetisation treatment, have provided a polarity stratigraphy of 12 pre-Pliocene magnetozones. Samples above 270 mbsf are of consistently high quality. Below this, magnetic behaviour is more variable. A preliminary age-depth plot using the Magnetic Polarity Time Scale (MPTS) and constrained by biostratigraphical data suggests that episodes of relatively rapid sedimentation took place at CRP-2 during Oligocene times (c. 100 m/My), but that more than half of the record was lost in a few major and many minor disconformities. Age estimates from Sr isotopes in shell debris and further tephra dating are expected to lead to a better comparison with the MPTS. CRP-2/2A has recorded a history of subsidence of the Victoria Land Basin margin that is similar to that found in CIROS-170 km to the south, reflecting stability in both basin and the adjacent mountains in late Cenozoic times, but with slow net accumulation in the middle Cenozoic. The climatic indicators from both drill holes show a similar correspondence, indicating polar conditions for the Quaternary but with sub-polar conditions in the early Miocene-late Oligocene and indications of warmer conditions still in the early Oligocene. Correlation between the CRP-2A core and seismic records shows that seismic units V3 and V4, both widespread in the Victoria Land Basin, represent a period of fluctuating ice margins and glacimarine sedimentation. The next drill hole, CRP-3, is expected to core deep into V5 and extend this record of climate and tectonics still further back in time.

Phase transitions in number theory: from the birthday problem to Sidon sets

In this work, we show how number theoretical problems can be fruitfully approached with the tools of statistical physics. We focus on g-Sidon sets, which describe sequences of integers whose pairwise sums are different, and propose a random decision problem which addresses the probability of a random set of k integers to be g-Sidon. First, we provide numerical evidence showing that there is a crossover between satisfiable and unsatisfiable phases which converts to an abrupt phase transition in a properly defined thermodynamic limit. Initially assuming independence, we then develop a mean-field theory for the g-Sidon decision problem. We further improve the mean-field theory, which is only qualitatively correct, by incorporating deviations from independence, yielding results in good quantitative agreement with the numerics for both finite systems and in the thermodynamic limit. Connections between the generalized birthday problem in probability theory, the number theory of Sidon sets and the properties of q-Potts models in condensed matter physics are briefly discussed

Vacíos urbanos en la ciudad de Zaragoza (1975-2010). Oportunidades para la estructuración y continuidad urbana

La expansión de las ciudades hacia la periferia en las últimas décadas ha generado una serie de tejidos en colisión, donde los intersticios y los espacios residuales muestran la realidad de una ciudad dispersa. A esta serie de espacios intermedios los denominaremos “vacíos urbanos” y determinaremos una serie de factores que hagan posible su identificación Los vacíos urbanos son el objeto de la Tesis. El concepto “vacío urbano” adquiere un determinado significado para la investigación y se acota formulando una serie de parámetros para su definición. Definiremos los “vacíos urbanos” como espacios que han aparecido en el extrarradio de las ciudades, fruto de una expansión sin precedentes de las áreas urbanas. Han surgido como lugares residuales condicionados por elementos naturales o por infraestructuras, ligados a una temporalidad incierta, no inmersos en la dinámicas urbanas o habiendo perdido su funcionalidad. El objetivo de esta investigación es localizar y clasificar los vacíos existentes en la ciudad partiendo de la hipótesis de que es posible establecer una metodología para su reconocimiento y comprobación de los parámetros que los definen. La investigación centra su estudio en la ciudad de Zaragoza, como un ejemplo paradigmático, confirmando que la nueva fenomenología territorial, no sólo se manifiesta en dicha ciudad y en las áreas en concreto donde se ha estudiado, sino que más bien se trata de observarla como una serie de modelos tipológicos que respondan a un proceso de análisis. La propuesta metodológica de loa tesis pasa por reconocerlos, mostrarlos y darles una visibilidad que permita su clasificación, el desarrollo de un estudio de Áreas de la ciudad donde se localizan y un análisis de cada tipología de vacío urbano. Como instrumento metodológico se ha elaborado una detallada cartografía a diferentes escalas. La realización de los planos ha sido el medio de análisis que ha permitido localizar e interpretar los vacíos, complementado con unas escogidas fotografías de estos entornos. La metodología se convierte en un modo de descubrir y analizar los vacíos, el proceso conlleva la comprobación y la clasificación en una tipología. Según se han ido analizando nuevas áreas, se confirma como un hecho repetitivo exitoso y se observa que es aplicable a otras áreas urbanas de similares características, donde se den las condiciones principales de cada tipo. En general, deberán ser espacios localizados en la periferia de núcleos urbanos donde aparezcan fenómenos ligados a una expansión discontinua. Parece probable que el futuro de la ciudad se tenga que resolver en las próximas décadas sobre su actual extensión; bajo este supuesto, es trascendente la función que los vacíos puedan desempeñar en el futuro desarrollo urbano. Toda posibilidad de intervención precisará de una necesaria reinterpretación, puestas las miras en su potencial como elementos capaces de generar una rehabilitación urbana. A su vez se hace conveniente plantear una reflexión sobre estos espacios cargados de una dimensión social y cultural, como lugares capaces de articular y dotar de identidad al medio urbano. Los vacíos deberían protagonizar un papel relevante en la estructuración urbana, abriendo posibilidades para el tramado de la ciudad desde nuevas perspectivas. Una apuesta para que estos espacios libres pasen de ser el objetivo de procesos urbanizadores tradicionales, a ser considerados como oportunos elementos vertebradores de los entornos periurbanos, colaborando en el objetivo de una ciudad contemporánea sostenible. ABSTRACT In the last decades the city periphary expansion has provoked a series of matters to collide, where interstices and waste lands show the reality of a divided city. We shall determine a number of factors allowing us to treat these “in between” spaces, also called "urban voids" as identifiable elements. We will consider them the subject of the thesis and establish them as a "concept", delimiting the meaning of the research specifically acquired, defining, and formulating a set of parameters. "Urban voids" are defined as spaces that have appeared on the outskirts of cities, the result of an unprecedented expansion of urban areas. They have emerged as waste lands, conditioned by natural elements or infrastructure, related to uncertain temporality, not immersed in the urban dynamics, or having lost their functionality. It seems likely that in the upcoming decades, the future of the city will have to resolve its current way of expanding . It is under this assumption that urban voids, as intermediate spaces, will play an important role in future urban developments. Any possible intervention will require a necessary reinterpretation, closely watching their potential as elements capable of generating an urban rehabilitation. At the same time, we wish to reflect on these spaces, in many cases loaded with a social and cultural dimension, as places able to articulate and give identity to the urban environment. Based on the hypothesis that it is possible to establish a methodology for recognition and verification, the purpose of this research is to locate and classify the existing urban voids in the city. The research focuses its study on the city of Saragossa which can be seen as a paradigmatic example. The objective is to confirm that this new territorial phenomenology, not only manifests itself in Saragossa and specific areas under study, but also, can be observed as a series of typological models that respond to a review process. The methodological proposal will recognize, demonstrate, and exhibit these urban voids, in a light that will allow us to classify them, examine the different areas where they can be found, and develop a tipology analysis of each type of urban void found. The technical tool used in this research is a detailed mapping at different scales. A realization of plans, as a mean of analysis, supplemented with a few selected pictures of these environments, will facilitate the location and interpretation of these voids. This scholarly approach to discover and analyze urban voids will involve checking and classifying them in a typology. It has been confirmed as a successful constant regulator while exploring new areas. It will be apply to other urban areas with similar characteristics, that is, spaces located on the periphery of urban areas where expansion is linked to the appearence of discontinuous phenomena. The urban voids play a fundamental role within the urban structure, providing the city a weaving scheme with opportunities of fresh perspectives. The challenge for these free spaces is to move from being the consequence of traditional urban development processes, to being considered opportune backbone elements of peri-urban environments, and to finally contribute to the objectives of a sustainable contemporary city.

Casas de la oligarquía castellana en la Granada del siglo XVI : tipologías, adaptación y contexto urbano, fundamentos para su recuperación

El tema de estudio de esta tesis es el análisis morfológico y cronológico de diez ejemplares emblemáticos de la arquitectura doméstica señorial de la Granada del siglo XVI, analizados en comparación con otros casos de referencia construidos en el mismo período en la propia ciudad, conservados y desaparecidos. También se han tenido en cuenta las principales manifestaciones arquitectónicas de los mayores focos urbanos contemporáneos en el reino de Castilla. El trabajo se ha desarrollado partiendo de la realización de una planimetría precisa y completa de las diez casas documentadas, uniendo al trabajo in situ sobre los datos materiales el estudio de las fuentes de archivo y de la bibliografía especializada existente sobre la materia. El análisis formal de las unidades domésticas ha sido enfocado al estudio tipológico de lo construido, haciendo especial hincapié en las pervivencias andalusíes sobre las cuales los nuevos moradores edificaron o adaptaron sus casas solariegas. En apoyo a las hipótesis presentadas se aporta la documentación arqueológica derivada de las excavaciones realizadas en los solares de las viviendas objeto de análisis, además de los planos de los estados previos a las recientes reformas sufridas por muchos de estos edificios. El análisis comparativo con algunos edificios contemporáneos en los que se ha documentado y estudiado cronológicamente su evolución histórica, ha permitido afianzar las hipótesis de datación y de reconstrucción de la distribución espacial de las fábricas originarias de la época tratada. Los objetivos de la investigación han sido orientados a poner de manifiesto la delicada y compleja transición de la medina nazarí a la ciudad cristiana, tratando también ciertas características multiculturales propias de las técnicas constructivas y de sociedad de la época. Los resultados de este estudio multidisciplinar se han registrado en un mapa de datos creado con el Sistema de Información Geográfico, en el que se han incluido tanto los datos cronológicos como formales, individualizando los ambientes que constituyen las pervivencias medievales y los que se han construido después, aportando sus distintas dataciones. Se ha querido dar respuesta a varios interrogativos: ¿Cómo se adapta la arquitectura castellana al tejido urbano andalusí? ¿Reaprovecha las preexistencias o las elimina en cada momento? ¿De qué modo la ciudad ha ido modificándose hasta configurarse como una ciudad moderna? ¿Cuánto se ha mantenido este patrimonio de casas? ¿Cómo se debería conservar? Se ha tratado de resolver estas cuestiones formulando síntesis gráficas en las que se puede comprender la evolución histórica de las viviendas acontecida a lo largo del siglo XVI, junto con sus transformaciones recientes provocadas por las intervenciones contemporáneas. Asimismo se aporta el estudio de las principales características de las intervenciones acometidas sobre este patrimonio único de viviendas, que por su propia naturaleza es altamente perecedero y necesita que se formulen criterios eficaces y correctos para su mayor conservación. El punto de partida de este trabajo no ha sido solamente el análisis de campo sino también la recopilación y ordenación de los datos procedentes de la bibliografía existente para formular discursos coherentes y precisos sobre la evolución de este tipo de viviendas históricas, cuyos valores son tan expuestos a graves deterioros que su catalogación, documentación y valoración se hacen imprescindibles. Pese a que las diez viviendas incluidas en los capítulos de estudio detallado estén catalogadas en los Planes Especiales de Protección (Albaicín, 1990 y Centro, 2002), sus caracteres formales y sus elementos estructurales y decorativos de valor histórico han sufrido un evidente proceso de expolio o destrucción, hecho grave que esta Tesis quiere reflejar de cara a la deseable futura puesta en valor real de estos edificios así como, indirectamente, de sus ámbitos urbanísticos de pertenencia. ABSTRACT The purpose of this thesis is to study the morphological and chronological characteristics of ten emblematic mansions belonging to the architectural period of the 16th Century in Granada, Spain. These houses are compared with other similar outstanding constructions of the same period that are located in the city, which have either been preserved or disappeared. Also, this study has taken into account the main architectural expressions of greater contemporary urban areas of the Kingdom of Castile. The work carried out began, first of all, by drawing a precise and thorough planimetry of the ten surveyed houses, together with in situ tasks based on physical data, a study of archival data, and the specialized existing bibliography on the subject. The formal analysis of the home units is focused as a typological study of erected buildings, with a special attention on Al Andalus remains over which the new householders constructed or adapted their mansions. The hypotheses brought forward have been supported by the archaeological documentation that had been elaborated during the excavation works of the houses concerned in this study. Moreover, the drawings of the states of the sites, previously to the most recent renovation works many of these buildings have undergone, have been presented. The comparative analysis made with some contemporary buildings, which have been chronologically documented and studied in their historical evolution, has confirmed the dating hypotheses, and that of the reconstruction of the spatial distribution of the original factories the period discussed. The aims of this research have been oriented to bring to light the delicate and complex transition of the town, from the Nasrid period to Christian times. The research has also dealt with some special multicultural characteristics of the constructive techniques, as well as of the society of that period. The results of this multidisciplinary study have been registered on a data map created with the Geographical Information System, which includes both the chronological and formal data. The Medieval settings, and those of later constructions, have been individualised and dated. Several questions have been answered: how the Castilian architecture adapts to the Al Andalus urban design? Have the pre-existing structures been reused or eliminated at each stage? How has the town evolved until becoming a modern city? To which degree this heritage of houses has remained? How should it been preserved? These questions have been approached by means of graphical syntheses in an attempt to bring an understanding of the historical evolution of the houses throughout the 16th Century. But also, this work shows the more recent transformations these structures suffered over the contemporary period. Moreover, there is a study of the main characteristics of interventions over this unique patrimony of housing which by nature is perishable and needs a formulation of correct and efficient criteria for better conservation. The starting point of this work has not only been that of field analysis, but also the gathering and ordering of the existing bibliographical data, in order to formulate coherent and precise statements on the evolution of this type of historical housing. Its treasures are so exposed to severe deterioration that their cataloguing, documentation and appreciation are becoming crucial. Despite the fact that the ten houses considered in the chapters of this detailed study are listed in the special protection plans (Planes Especiales de Protección, Albaicín plan of 1990 and the town centre plan of 2002) their formal characteristics, as well as structural and decorative historical value, have suffered gradual plunders or destruction. This thesis tries to reflect how serious is that matter and the need in the future to give this heritage and the surrounding urban environment, a real value.

Direct molecular level measurements of the electrostatic properties of a protein surface

In this work, we used direct measurements with the surface force apparatus to determine the pH-dependent electrostatic charge density of a single binding face of streptavidin. Mean field calculations have been used with considerable success to model electrostatic potential fields near protein surfaces, but these models and their inherent assumptions have not been tested directly at the molecular level. Using the force apparatus and immobilized, oriented monolayers of streptavidin, we measured a pI of 5–5.5 for the biotin-binding face of the protein. This differs from the pI of 6.3 for the soluble protein and confirms that we probed the local electrostatic features of the macromolecule. With finite difference solutions of the linearized Poisson–Boltzmann equation, we then calculated the pH-dependent charge densities adjacent to the same face of the protein. These calculated values agreed quantitatively with those obtained by direct force measurements. Although our study focuses on the pH-dependence of surface electrostatics, this direct approach to probing the electrostatic features of proteins is applicable to investigations of any perturbations that alter the charge distribution of the surfaces of immobilized molecules.

Computational method to reduce the search space for directed protein evolution

We introduce a computational method to optimize the in vitro evolution of proteins. Simulating evolution with a simple model that statistically describes the fitness landscape, we find that beneficial mutations tend to occur at amino acid positions that are tolerant to substitutions, in the limit of small libraries and low mutation rates. We transform this observation into a design strategy by applying mean-field theory to a structure-based computational model to calculate each residue's structural tolerance. Thermostabilizing and activity-increasing mutations accumulated during the experimental directed evolution of subtilisin E and T4 lysozyme are strongly directed to sites identified by using this computational approach. This method can be used to predict positions where mutations are likely to lead to improvement of specific protein properties.