Simulation of thermal performance of glazing in architecture using scale models = Simulación del comportamiento térmico de los acristalamientos en la arquitectura mediante modelos a escala

El propósito de esta tesis es estudiar la aproximación a los fenómenos de transporte térmico en edificación acristalada a través de sus réplicas a escala. La tarea central de esta tesis es, por lo tanto, la comparación del comportamiento térmico de modelos a escala con el correspondiente comportamiento térmico del prototipo a escala real. Los datos principales de comparación entre modelo y prototipo serán las temperaturas. En el primer capítulo del Estado del Arte de esta tesis se hará un recorrido histórico por los usos de los modelos a escala desde la antigüedad hasta nuestro días. Dentro de éste, en el Estado de la Técnica, se expondrán los beneficios que tiene su empleo y las dificultades que conllevan. A continuación, en el Estado de la Investigación de los modelos a escala, se analizarán artículos científicos y tesis. Precisamente, nos centraremos en aquellos modelos a escala que son funcionales. Los modelos a escala funcionales son modelos a escala que replican, además, una o algunas de las funciones de sus prototipos. Los modelos a escala pueden estar distorsionados o no. Los modelos a escala distorsionados son aquellos con cambios intencionados en las dimensiones o en las características constructivas para la obtención de una respuesta específica por ejemplo, replicar el comportamiento térmico. Los modelos a escala sin distorsión, o no distorsionados, son aquellos que mantienen, en la medida de lo posible, las proporciones dimensionales y características constructivas de sus prototipos de referencia. Estos modelos a escala funcionales y no distorsionados son especialmente útiles para los arquitectos ya que permiten a la vez ser empleados como elementos funcionales de análisis y como elementos de toma de decisiones en el diseño constructivo. A pesar de su versatilidad, en general, se observará que se han utilizado muy poco estos modelos a escala funcionales sin distorsión para el estudio del comportamiento térmico de la edificación. Posteriormente, se expondrán las teorías para el análisis de los datos térmicos recogidos de los modelos a escala y su aplicabilidad a los correspondientes prototipos a escala real. Se explicarán los experimentos llevados a cabo, tanto en laboratorio como a intemperie. Se han realizado experimentos con modelos sencillos cúbicos a diferentes escalas y sometidos a las mismas condiciones ambientales. De estos modelos sencillos hemos dado el salto a un modelo reducido de una edificación acristalada relativamente sencilla. Los experimentos consisten en ensayos simultáneos a intemperie del prototipo a escala real y su modelo reducido del Taller de Prototipos de la Escuela Técnica Superior de Arquitectura de Madrid (ETSAM). Para el análisis de los datos experimentales hemos aplicado las teorías conocidas, tanto comparaciones directas como el empleo del análisis dimensional. Finalmente, las simulaciones nos permiten comparaciones flexibles con los datos experimentales, por ese motivo, hemos utilizado tanto programas comerciales como un algoritmo de simulación desarrollado ad hoc para esta investigación. Finalmente, exponemos la discusión y las conclusiones de esta investigación. Abstract The purpose of this thesis is to study the approximation to phenomena of heat transfer in glazed buildings through their scale replicas. The central task of this thesis is, therefore, the comparison of the thermal performance of scale models without distortion with the corresponding thermal performance of their full-scale prototypes. Indoor air temperatures of the scale model and the corresponding prototype are the data to be compared. In the first chapter on the State of the Art, it will be shown a broad vision, consisting of a historic review of uses of scale models, from antiquity to our days. In the section State of the Technique, the benefits and difficulties associated with their implementation are presented. Additionally, in the section State of the Research, current scientific papers and theses on scale models are reviewed. Specifically, we focus on functional scale models. Functional scale models are scale models that replicate, additionally, one or some of the functions of their corresponding prototypes. Scale models can be distorted or not. Scale models with distortion are considered scale models with intentional changes, on one hand, in dimensions scaled unevenly and, on the other hand, in constructive characteristics or materials, in order to get a specific performance for instance, a specific thermal performance. Consequently, scale models without distortion, or undistorted scale models scaled evenly, are those replicating, to the extent possible, without distortion, the dimensional proportions and constructive configurations of their prototypes of reference. These undistorted and functional scale models are especially useful for architects because they can be used, simultaneously, as functional elements of analysis and as decision-making elements during the design. Although they are versatile, in general, it is remarkable that these types of models are used very little for the study of the thermal performance of buildings. Subsequently, the theories related to the analysis of the experimental thermal data collected from the scale models and their applicability to the corresponding full-scale prototypes, will be explained. Thereafter, the experiments in laboratory and at outdoor conditions are detailed. Firstly, experiments carried out with simple cube models at different scales are explained. The prototype larger in size and the corresponding undistorted scale model have been subjected to same environmental conditions in every experimental test. Secondly, a step forward is taken carrying out some simultaneous experimental tests of an undistorted scale model, replica of a relatively simple lightweight and glazed building construction. This experiment consists of monitoring the undistorted scale model of the prototype workshop located in the School of Architecture (ETSAM) of the Technical University of Madrid (UPM). For the analysis of experimental data, known related theories and resources are applied, such as, direct comparisons, statistical analyses, Dimensional Analysis and last, but not least important, simulations. Simulations allow us, specifically, flexible comparisons with experimental data. Here, apart the use of the simulation software EnergyPlus, a simulation algorithm is developed ad hoc for this research. Finally, the discussion and conclusions of this research are exposed.

Brownian dynamics simulations of protein folding: Access to milliseconds time scale and beyond

Protein folding occurs on a time scale ranging from milliseconds to minutes for a majority of proteins. Computer simulation of protein folding, from a random configuration to the native structure, is nontrivial owing to the large disparity between the simulation and folding time scales. As an effort to overcome this limitation, simple models with idealized protein subdomains, e.g., the diffusion–collision model of Karplus and Weaver, have gained some popularity. We present here new results for the folding of a four-helix bundle within the framework of the diffusion–collision model. Even with such simplifying assumptions, a direct application of standard Brownian dynamics methods would consume 10,000 processor-years on current supercomputers. We circumvent this difficulty by invoking a special Brownian dynamics simulation. The method features the calculation of the mean passage time of an event from the flux overpopulation method and the sampling of events that lead to productive collisions even if their probability is extremely small (because of large free-energy barriers that separate them from the higher probability events). Using these developments, we demonstrate that a coarse-grained model of the four-helix bundle can be simulated in several days on current supercomputers. Furthermore, such simulations yield folding times that are in the range of time scales observed in experiments.

Instability of signaling resolution models of parent–offspring conflict

Recent signaling resolution models of parent–offspring conflict have provided an important framework for theoretical and empirical studies of communication and parental care. According to these models, signaling of need is stabilized by its cost. However, our computer simulations of the evolutionary dynamics of chick begging and parental investment show that in Godfray’s model the signaling equilibrium is evolutionarily unstable: populations that start at the signaling equilibrium quickly depart from it. Furthermore, the signaling and nonsignaling equilibria are linked by a continuum of equilibria where chicks above a certain condition do not signal and we show that, contrary to intuition, fitness increases monotonically as the proportion of young that signal decreases. This result forces us to reconsider much of the current literature on signaling of need and highlights the need to investigate the evolutionary stability of signaling equilibria based on the handicap principle.

Folding protein models with a simple hydrophobic energy function: The fundamental importance of monomer inside/outside segregation

The present study explores a “hydrophobic” energy function for folding simulations of the protein lattice model. The contribution of each monomer to conformational energy is the product of its “hydrophobicity” and the number of contacts it makes, i.e., E(h⃗, c⃗) = −Σi=1N cihi = −(h⃗.c⃗) is the negative scalar product between two vectors in N-dimensional cartesian space: h⃗ = (h1, … , hN), which represents monomer hydrophobicities and is sequence-dependent; and c⃗ = (c1, … , cN), which represents the number of contacts made by each monomer and is conformation-dependent. A simple theoretical analysis shows that restrictions are imposed concomitantly on both sequences and native structures if the stability criterion for protein-like behavior is to be satisfied. Given a conformation with vector c⃗, the best sequence is a vector h⃗ on the direction upon which the projection of c⃗ − c̄⃗ is maximal, where c̄⃗ is the diagonal vector with components equal to c̄, the average number of contacts per monomer in the unfolded state. Best native conformations are suggested to be not maximally compact, as assumed in many studies, but the ones with largest variance of contacts among its monomers, i.e., with monomers tending to occupy completely buried or completely exposed positions. This inside/outside segregation is reflected on an apolar/polar distribution on the corresponding sequence. Monte Carlo simulations in two dimensions corroborate this general scheme. Sequences targeted to conformations with large contact variances folded cooperatively with thermodynamics of a two-state transition. Sequences targeted to maximally compact conformations, which have lower contact variance, were either found to have degenerate ground state or to fold with much lower cooperativity.

Multiple quantum solid-state NMR indicates a parallel, not antiparallel, organization of β-sheets in Alzheimer's β-amyloid fibrils

Senile plaques associated with Alzheimer's disease contain deposits of fibrils formed by 39- to 43-residue β-amyloid peptides with possible neurotoxic effects. X-ray diffraction measurements on oriented fibril bundles have indicated an extended β-sheet structure for Alzheimer's β-amyloid fibrils and other amyloid fibrils, but the supramolecular organization of the β-sheets and other structural details are not well established because of the intrinsically noncrystalline, insoluble nature of amyloid fibrils. Here we report solid-state NMR measurements, using a multiple quantum (MQ) 13C NMR technique, that probe the β-sheet organization in fibrils formed by the full-length, 40-residue β-amyloid peptide (Aβ1–40). Although an antiparallel β-sheet organization often is assumed and is invoked in recent structural models for full-length β-amyloid fibrils, the MQNMR data indicate an in-register, parallel organization. This work provides site-specific, atomic-level structural constraints on full-length β-amyloid fibrils and applies MQNMR to a significant problem in structural biology.

Slip complexity in earthquake fault models.

We summarize studies of earthquake fault models that give rise to slip complexities like those in natural earthquakes. For models of smooth faults between elastically deformable continua, it is critical that the friction laws involve a characteristic distance for slip weakening or evolution of surface state. That results in a finite nucleation size, or coherent slip patch size, h*. Models of smooth faults, using numerical cell size properly small compared to h*, show periodic response or complex and apparently chaotic histories of large events but have not been found to show small event complexity like the self-similar (power law) Gutenberg-Richter frequency-size statistics. This conclusion is supported in the present paper by fully inertial elastodynamic modeling of earthquake sequences. In contrast, some models of locally heterogeneous faults with quasi-independent fault segments, represented approximately by simulations with cell size larger than h* so that the model becomes "inherently discrete," do show small event complexity of the Gutenberg-Richter type. Models based on classical friction laws without a weakening length scale or for which the numerical procedure imposes an abrupt strength drop at the onset of slip have h* = 0 and hence always fall into the inherently discrete class. We suggest that the small-event complexity that some such models show will not survive regularization of the constitutive description, by inclusion of an appropriate length scale leading to a finite h*, and a corresponding reduction of numerical grid size.

Long-time quantum simulation of the primary charge separation in bacterial photosynthesis.

Accurate quantum mechanical simulations of the primary charge transfer in photosynthetic reaction centers are reported. The process is modeled by three coupled electronic states corresponding to the photoexcited chlorophyll special pair (donor), the reduced bacteriopheophytin (acceptor), and the reduced accessory chlorophyll (bridge) that interact with a dissipative medium of protein and solvent degrees of freedom. The time evolution of the excited special pair is followed over 17 ps by using a fully quantum mechanical path integral scheme. We find that a free energy of the reduced accessory chlorophyll state approximately equal to 400 cm(-1) lower than that of the excited special pair state yields state populations in agreement with experimental results on wild-type and modified reaction centers. For this energetic configuration electron transfer is a two-step process.

Reconfigurable computing for Monte Carlo simulations: results and prospects of the Janus project

We describe Janus, a massively parallel FPGA-based computer optimized for the simulation of spin glasses, theoretical models for the behavior of glassy materials. FPGAs (as compared to GPUs or many-core processors) provide a complementary approach to massively parallel computing. In particular, our model problem is formulated in terms of binary variables, and floating-point operations can be (almost) completely avoided. The FPGA architecture allows us to run many independent threads with almost no latencies in memory access, thus updating up to 1024 spins per cycle. We describe Janus in detail and we summarize the physics results obtained in four years of operation of this machine; we discuss two types of physics applications: long simulations on very large systems (which try to mimic and provide understanding about the experimental non equilibrium dynamics), and low-temperature equilibrium simulations using an artificial parallel tempering dynamics. The time scale of our non-equilibrium simulations spans eleven orders of magnitude (from picoseconds to a tenth of a second). On the other hand, our equilibrium simulations are unprecedented both because of the low temperatures reached and for the large systems that we have brought to equilibrium. A finite-time scaling ansatz emerges from the detailed comparison of the two sets of simulations. Janus has made it possible to perform spin glass simulations that would take several decades on more conventional architectures. The paper ends with an assessment of the potential of possible future versions of the Janus architecture, based on state-of-the-art technology.

Critical behavior of three-dimensional disordered Potts models with many states

We study the 3D Disordered Potts Model with p = 5 and p = 6. Our numerical simulations (that severely slow down for increasing p) detect a very clear spin glass phase transition. We evaluate the critical exponents and the critical value of the temperature, and we use known results at lower p values to discuss how they evolve for increasing p. We do not find any sign of the presence of a transition to a ferromagnetic regime.

Fano-Rashba effect in quantum dots

We consider the electronic transport through a Rashba quantum dot coupled to ferromagnetic leads. We show that the interference of localized electron states with resonant electron states leads to the appearance of the Fano-Rashba effect. This effect occurs due to the interference of bound levels of spin-polarized electrons with the continuum of electronic states with an opposite spin polarization. We investigate this Fano-Rashba effect as a function of the applied magnetic field and Rashba spin-orbit coupling.

Quantum simulation of a topological Mott insulator with Rydberg atoms in a Lieb lattice

We propose a realistic scheme to quantum simulate the so-far experimentally unobserved topological Mott insulator phase-an interaction-driven topological insulator-using cold atoms in an optical Lieb lattice. To this end, we study a system of spinless fermions in a Lieb lattice, exhibiting repulsive nearest-and next-to-nearest-neighbor interactions and derive the associated zero-temperature phase diagram within mean-field approximation. In particular, we analyze how the interactions can dynamically generate a charge density wave ordered, a nematic, and a topologically nontrivial quantum anomalous Hall phase. We characterize the topology of the different phases by the Chern number and discuss the possibility of phase coexistence. Based on the identified phases, we propose a realistic implementation of this model using cold Rydberg-dressed atoms in an optical lattice. The scheme, which allows one to access, in particular, the topological Mott insulator phase, robustly and independently of its exact position in parameter space, merely requires global, always-on off-resonant laser coupling to Rydberg states and is feasible with state-of-the-art experimental techniques that have already been demonstrated in the laboratory.

Dinâmica molecular de sistemas iônicos poliatômicos: modelos polarizável e não-polarizável

Simulações de sais de carbonato fundidos pelo método de Dinâmica Molecular (MD) foram efetuadas com o modelo polarizável de cargas flutuantes (FC). O modelo de cargas flutuantes implementa os efeitos de polarização pelo método de Lagrangiano estendido, onde as variáveis extras são as próprias cargas parciais do íon poliatômico. O modelo FC foi parametrizado por meio de cálculos ab inito, aplicado ao ânion carbonato. Cálculos de Química Quântica ab initio foram utilizados para corroborar o modelo proposto para o ânion carbonato. Os sistemas investigados consistem em misturas de carbonatos alcalinos fundidos, Li2CO3/K2CO3, os quais são utilizados como eletrólitos em células a combustível. As simulações MD foram utilizadas para verificar o efeito da polarização dos ânions sobre a estrutura e dinâmica do líquido. Estudamos o efeito da inclusão de polarização sobre a condutividade do eletrólito.

Caracterização elétrica de túnel-FET em estrutura de nanofio com fontes de SiGe e Ge em função da temperatura.

Este trabalho teve como objetivo estudar os transistores de tunelamento por efeito de campo em estruturas de nanofio (NW-TFET), sendo realizado através de analises com base em explicações teóricas, simulações numéricas e medidas experimentais. A fim de avaliar melhorar o desempenho do NW-TFET, este trabalho utilizou dispositivos com diferentes materiais de fonte, sendo eles: Si, liga SiGe e Ge, além da variação da espessura de HfO2 no material do dielétrico de porta. Com o auxílio de simulações numéricas foram obtidos os diagramas de bandas de energia dos dispositivos NW-TFET com fonte de Si0,73Ge0,27 e foi analisada a influência de cada um dos mecanismos de transporte de portadores para diversas condições de polarização, sendo observado a predominância da influência da recombinação e geração Shockley-Read-Hall (SRH) na corrente de desligamento, do tunelamento induzido por armadilhas (TAT) para baixos valores de tensões de porta (0,5V > VGS > 1,5V) e do tunelamento direto de banda para banda (BTBT) para maiores valores tensões de porta (VGS > 1,5V). A predominância de cada um desses mecanismos de transporte foi posteriormente comprovada com a utilização do método de Arrhenius, sendo este método adotado em todas as análises do trabalho. O comportamento relativamente constante da corrente dos NW-TFETs com a temperatura na região de BTBT tem chamado a atenção e por isso foi realizado o estudo dos parâmetros analógicos em função da temperatura. Este estudo foi realizado comparando a influência dos diferentes materiais de fonte. O uso de Ge na fonte, permitiu a melhora na corrente de tunelamento, devido à sua menor banda proibida, aumentando a corrente de funcionamento (ION) e a transcondutância do dispositivo. Porém, devido à forte dependência de BTBT com o campo elétrico, o uso de Ge na fonte resulta em uma maior degradação da condutância de saída. Entretanto, a redução da espessura de HfO2 no dielétrico de porta resultou no melhor acoplamento eletrostático, também aumentando a corrente de tunelamento, fazendo com que o dispositivo com fonte Ge e menor HfO2 apresentasse melhores resultados analógicos quando comparado ao puramente de Si. O uso de diferentes materiais durante o processo de fabricação induz ao aumento de defeitos nas interfaces do dispositivo. Ao longo deste trabalho foi realizado o estudo da influência da densidade de armadilhas de interface na corrente do dispositivo, demonstrando uma relação direta com o TAT e a formação de uma região de platô nas curvas de IDS x VGS, além de uma forte dependência com a temperatura, aumentando a degradação da corrente para temperaturas mais altas. Além disso, o uso de Ge introduziu maior número de impurezas no óxido, e através do estudo de ruído foi observado que o aumento na densidade de armadilhas no óxido resultou no aumento do ruído flicker em baixa frequência, que para o TFET, ocorre devido ao armadilhamento e desarmadilhamento de elétrons na região do óxido. E mais uma vez, o melhor acoplamento eletrostático devido a redução da espessura de HfO2, resultou na redução desse ruído tornando-se melhor quando comparado à um TFET puramente de Si. Neste trabalho foi proposto um modelo de ruído em baixa frequência para o NW-TFET baseado no modelo para MOSFET. Foram realizadas apenas algumas modificações, e assim, obtendo uma boa concordância com os resultados experimentais na região onde o BTBT é o mecanismo de condução predominante.

Models and methods for the direct simulation of rough and micropatterned surfaces

Friction in hydrodynamic bearings are a major source of losses in car engines ([69]). The extreme loading conditions in those bearings lead to contact between the matching surfaces. In such conditions not only the overall geometry of the bearing is relevant, but also the small-scale topography of the surface determines the bearing performance. The possibility of shaping the surface of lubricated bearings down to the micrometer ([57]) opened the question of whether friction can be reduced by mean of micro-textures, with mixed results. This work focuses in the development of efficient numerical methods to solve thin film (lubrication) problems down to the roughness scale of measured surfaces. Due to the high velocities and the convergent-divergent geometries of hydrodynamic bearings, cavitation takes place. To treat cavitation in the lubrication problem the Elrod- Adams model is used, a mass-conserving model which has proven in careful numerical ([12]) and experimental ([119]) tests to be essential to obtain physically meaningful results. Another relevant aspect of the modeling is that the bearing inertial effects are considered, which is necessary to correctly simulate moving textures. As an application, the effects of micro-texturing the moving surface of the bearing were studied. Realistic values are assumed for the physical parameters defining the problems. Extensive fundamental studies were carried out in the hydrodynamic lubrication regime. Mesh-converged simulations considering the topography of real measured surfaces were also run, and the validity of the lubrication approximation was assessed for such rough surfaces.

Quantum interference in atomic-sized point contacts

The conductance of atomic-sized metallic point contacts is shown to be strongly voltage dependent due to quantum interference with impurities even in samples with low impurity concentrations. Transmission through these small contacts depends not only on the local atomic structure at the contact but also on the distribution of impurities or defects within a coherence length of the contact. In contrast with other mesoscopic systems we show that transport through atomic contacts is coherent even at room temperature. The use of a scanning tunneling microscope (STM) makes it possible to fabricate one atom contacts of gold whose transmission can be controlled by manipulation of the contact allowing inelastic spectroscopy in such small contacts.