MMonCa: A flexible and powerful new Kinetic Monte Carlo simulator

Kinetic Monte Carlo (KMC) is a widely used technique to simulate the evolution of radiation damage inside solids. Despite de fact that this technique was developed several decades ago, there is not an established and easy to access simulating tool for researchers interested in this field, unlike in the case of molecular dynamics or density functional theory calculations. In fact, scientists must develop their own tools or use unmaintained ones in order to perform these types of simulations. To fulfil this need, we have developed MMonCa, the Modular Monte Carlo simulator. MMonCa has been developed using professional C++ programming techniques and has been built on top of an interpreted language to allow having a powerful yet flexible, robust but customizable and easy to access modern simulator. Both non lattice and Lattice KMC modules have been developed. We will present in this conference, for the first time, the MMonCa simulator. Along with other (more detailed) contributions in this meeting, the versatility of MMonCa to study a number of problems in different materials (particularly, Fe and W) subject to a wide range of conditions will be shown. Regarding KMC simulations, we have studied neutron-generated cascade evolution in Fe (as a model material). Starting with a Frenkel pair distribution we have followed the defect evolution up to 450 K. Comparison with previous simulations and experiments shows excellent agreement. Furthermore, we have studied a more complex system (He-irradiated W:C) using a previous parametrization [1]. He-irradiation at 4 K followed by isochronal annealing steps up to 500 K has been simulated with MMonCa. The He energy was 400 eV or 3 keV. In the first case, no damage is associated to the He implantation, whereas in the second one, a significant Frenkel pair concentration (evolving into complex clusters) is associated to the He ions. We have been able to explain He desorption both in the absence and in the presence of Frenkel pairs and we have also applied MMonCa to high He doses and fluxes at elevated temperatures. He migration and trapping dominate the kinetics of He desorption. These processes will be discussed and compared to experimental results. [1] C.S. Becquart et al. J. Nucl. Mater. 403 (2010) 75

Co-simulation Methodologies for Hybrid and Electric Vehicle Dynamics

In recent decades, full electric and hybrid electric vehicles have emerged as an alternative to conventional cars due to a range of factors, including environmental and economic aspects. These vehicles are the result of considerable efforts to seek ways of reducing the use of fossil fuel for vehicle propulsion. Sophisticated technologies such as hybrid and electric powertrains require careful study and optimization. Mathematical models play a key role at this point. Currently, many advanced mathematical analysis tools, as well as computer applications have been built for vehicle simulation purposes. Given the great interest of hybrid and electric powertrains, along with the increasing importance of reliable computer-based models, the author decided to integrate both aspects in the research purpose of this work. Furthermore, this is one of the first final degree projects held at the ETSII (Higher Technical School of Industrial Engineers) that covers the study of hybrid and electric propulsion systems. The present project is based on MBS3D 2.0, a specialized software for the dynamic simulation of multibody systems developed at the UPM Institute of Automobile Research (INSIA). Automobiles are a clear example of complex multibody systems, which are present in nearly every field of engineering. The work presented here benefits from the availability of MBS3D software. This program has proven to be a very efficient tool, with a highly developed underlying mathematical formulation. On this basis, the focus of this project is the extension of MBS3D features in order to be able to perform dynamic simulations of hybrid and electric vehicle models. This requires the joint simulation of the mechanical model of the vehicle, together with the model of the hybrid or electric powertrain. These sub-models belong to completely different physical domains. In fact the powertrain consists of energy storage systems, electrical machines and power electronics, connected to purely mechanical components (wheels, suspension, transmission, clutch…). The challenge today is to create a global vehicle model that is valid for computer simulation. Therefore, the main goal of this project is to apply co-simulation methodologies to a comprehensive model of an electric vehicle, where sub-models from different areas of engineering are coupled. The created electric vehicle (EV) model consists of a separately excited DC electric motor, a Li-ion battery pack, a DC/DC chopper converter and a multibody vehicle model. Co-simulation techniques allow car designers to simulate complex vehicle architectures and behaviors, which are usually difficult to implement in a real environment due to safety and/or economic reasons. In addition, multi-domain computational models help to detect the effects of different driving patterns and parameters and improve the models in a fast and effective way. Automotive designers can greatly benefit from a multidisciplinary approach of new hybrid and electric vehicles. In this case, the global electric vehicle model includes an electrical subsystem and a mechanical subsystem. The electrical subsystem consists of three basic components: electric motor, battery pack and power converter. A modular representation is used for building the dynamic model of the vehicle drivetrain. This means that every component of the drivetrain (submodule) is modeled separately and has its own general dynamic model, with clearly defined inputs and outputs. Then, all the particular submodules are assembled according to the drivetrain configuration and, in this way, the power flow across the components is completely determined. Dynamic models of electrical components are often based on equivalent circuits, where Kirchhoff’s voltage and current laws are applied to draw the algebraic and differential equations. Here, Randles circuit is used for dynamic modeling of the battery and the electric motor is modeled through the analysis of the equivalent circuit of a separately excited DC motor, where the power converter is included. The mechanical subsystem is defined by MBS3D equations. These equations consider the position, velocity and acceleration of all the bodies comprising the vehicle multibody system. MBS3D 2.0 is entirely written in MATLAB and the structure of the program has been thoroughly studied and understood by the author. MBS3D software is adapted according to the requirements of the applied co-simulation method. Some of the core functions are modified, such as integrator and graphics, and several auxiliary functions are added in order to compute the mathematical model of the electrical components. By coupling and co-simulating both subsystems, it is possible to evaluate the dynamic interaction among all the components of the drivetrain. ‘Tight-coupling’ method is used to cosimulate the sub-models. This approach integrates all subsystems simultaneously and the results of the integration are exchanged by function-call. This means that the integration is done jointly for the mechanical and the electrical subsystem, under a single integrator and then, the speed of integration is determined by the slower subsystem. Simulations are then used to show the performance of the developed EV model. However, this project focuses more on the validation of the computational and mathematical tool for electric and hybrid vehicle simulation. For this purpose, a detailed study and comparison of different integrators within the MATLAB environment is done. Consequently, the main efforts are directed towards the implementation of co-simulation techniques in MBS3D software. In this regard, it is not intended to create an extremely precise EV model in terms of real vehicle performance, although an acceptable level of accuracy is achieved. The gap between the EV model and the real system is filled, in a way, by introducing the gas and brake pedals input, which reflects the actual driver behavior. This input is included directly in the differential equations of the model, and determines the amount of current provided to the electric motor. For a separately excited DC motor, the rotor current is proportional to the traction torque delivered to the car wheels. Therefore, as it occurs in the case of real vehicle models, the propulsion torque in the mathematical model is controlled through acceleration and brake pedal commands. The designed transmission system also includes a reduction gear that adapts the torque coming for the motor drive and transfers it. The main contribution of this project is, therefore, the implementation of a new calculation path for the wheel torques, based on performance characteristics and outputs of the electric powertrain model. Originally, the wheel traction and braking torques were input to MBS3D through a vector directly computed by the user in a MATLAB script. Now, they are calculated as a function of the motor current which, in turn, depends on the current provided by the battery pack across the DC/DC chopper converter. The motor and battery currents and voltages are the solutions of the electrical ODE (Ordinary Differential Equation) system coupled to the multibody system. Simultaneously, the outputs of MBS3D model are the position, velocity and acceleration of the vehicle at all times. The motor shaft speed is computed from the output vehicle speed considering the wheel radius, the gear reduction ratio and the transmission efficiency. This motor shaft speed, somehow available from MBS3D model, is then introduced in the differential equations corresponding to the electrical subsystem. In this way, MBS3D and the electrical powertrain model are interconnected and both subsystems exchange values resulting as expected with tight-coupling approach.When programming mathematical models of complex systems, code optimization is a key step in the process. A way to improve the overall performance of the integration, making use of C/C++ as an alternative programming language, is described and implemented. Although this entails a higher computational burden, it leads to important advantages regarding cosimulation speed and stability. In order to do this, it is necessary to integrate MATLAB with another integrated development environment (IDE), where C/C++ code can be generated and executed. In this project, C/C++ files are programmed in Microsoft Visual Studio and the interface between both IDEs is created by building C/C++ MEX file functions. These programs contain functions or subroutines that can be dynamically linked and executed from MATLAB. This process achieves reductions in simulation time up to two orders of magnitude. The tests performed with different integrators, also reveal the stiff character of the differential equations corresponding to the electrical subsystem, and allow the improvement of the cosimulation process. When varying the parameters of the integration and/or the initial conditions of the problem, the solutions of the system of equations show better dynamic response and stability, depending on the integrator used. Several integrators, with variable and non-variable step-size, and for stiff and non-stiff problems are applied to the coupled ODE system. Then, the results are analyzed, compared and discussed. From all the above, the project can be divided into four main parts: 1. Creation of the equation-based electric vehicle model; 2. Programming, simulation and adjustment of the electric vehicle model; 3. Application of co-simulation methodologies to MBS3D and the electric powertrain subsystem; and 4. Code optimization and study of different integrators. Additionally, in order to deeply understand the context of the project, the first chapters include an introduction to basic vehicle dynamics, current classification of hybrid and electric vehicles and an explanation of the involved technologies such as brake energy regeneration, electric and non-electric propulsion systems for EVs and HEVs (hybrid electric vehicles) and their control strategies. Later, the problem of dynamic modeling of hybrid and electric vehicles is discussed. The integrated development environment and the simulation tool are also briefly described. The core chapters include an explanation of the major co-simulation methodologies and how they have been programmed and applied to the electric powertrain model together with the multibody system dynamic model. Finally, the last chapters summarize the main results and conclusions of the project and propose further research topics. In conclusion, co-simulation methodologies are applicable within the integrated development environments MATLAB and Visual Studio, and the simulation tool MBS3D 2.0, where equation-based models of multidisciplinary subsystems, consisting of mechanical and electrical components, are coupled and integrated in a very efficient way.

Hybrid wind-diesel power plant valuation and optimization using real option theory and dynamic programming

El sistema de energía eólica-diesel híbrido tiene un gran potencial en la prestación de suministro de energía a comunidades remotas. En comparación con los sistemas tradicionales de diesel, las plantas de energía híbridas ofrecen grandes ventajas tales como el suministro de capacidad de energía extra para "microgrids", reducción de los contaminantes y emisiones de gases de efecto invernadero, y la cobertura del riesgo de aumento inesperado del precio del combustible. El principal objetivo de la presente tesis es proporcionar nuevos conocimientos para la evaluación y optimización de los sistemas de energía híbrido eólico-diesel considerando las incertidumbres. Dado que la energía eólica es una variable estocástica, ésta no puede ser controlada ni predecirse con exactitud. La naturaleza incierta del viento como fuente de energía produce serios problemas tanto para la operación como para la evaluación del valor del sistema de energía eólica-diesel híbrido. Por un lado, la regulación de la potencia inyectada desde las turbinas de viento es una difícil tarea cuando opera el sistema híbrido. Por otro lado, el bene.cio económico de un sistema eólico-diesel híbrido se logra directamente a través de la energía entregada a la red de alimentación de la energía eólica. Consecuentemente, la incertidumbre de los recursos eólicos incrementa la dificultad de estimar los beneficios globales en la etapa de planificación. La principal preocupación del modelo tradicional determinista es no tener en cuenta la incertidumbre futura a la hora de tomar la decisión de operación. Con lo cual, no se prevé las acciones operativas flexibles en respuesta a los escenarios futuros. El análisis del rendimiento y simulación por ordenador en el Proyecto Eólico San Cristóbal demuestra que la incertidumbre sobre la energía eólica, las estrategias de control, almacenamiento de energía, y la curva de potencia de aerogeneradores tienen un impacto significativo sobre el rendimiento del sistema. En la presente tesis, se analiza la relación entre la teoría de valoración de opciones y el proceso de toma de decisiones. La opción real se desarrolla con un modelo y se presenta a través de ejemplos prácticos para evaluar el valor de los sistemas de energía eólica-diesel híbridos. Los resultados muestran que las opciones operacionales pueden aportar un valor adicional para el sistema de energía híbrida, cuando esta flexibilidad operativa se utiliza correctamente. Este marco se puede aplicar en la optimización de la operación a corto plazo teniendo en cuenta la naturaleza dependiente de la trayectoria de la política óptima de despacho, dadas las plausibles futuras realizaciones de la producción de energía eólica. En comparación con los métodos de valoración y optimización existentes, el resultado del caso de estudio numérico muestra que la política de operación resultante del modelo de optimización propuesto presenta una notable actuación en la reducción del con- sumo total de combustible del sistema eólico-diesel. Con el .n de tomar decisiones óptimas, los operadores de plantas de energía y los gestores de éstas no deben centrarse sólo en el resultado directo de cada acción operativa, tampoco deberían tomar decisiones deterministas. La forma correcta es gestionar dinámicamente el sistema de energía teniendo en cuenta el valor futuro condicionado en cada opción frente a la incertidumbre. ABSTRACT Hybrid wind-diesel power systems have a great potential in providing energy supply to remote communities. Compared with the traditional diesel systems, hybrid power plants are providing many advantages such as providing extra energy capacity to the micro-grid, reducing pollution and greenhouse-gas emissions, and hedging the risk of unexpected fuel price increases. This dissertation aims at providing novel insights for assessing and optimizing hybrid wind-diesel power systems considering the related uncertainties. Since wind power can neither be controlled nor accurately predicted, the energy harvested from a wind turbine may be considered a stochastic variable. This uncertain nature of wind energy source results in serious problems for both the operation and value assessment of the hybrid wind-diesel power system. On the one hand, regulating the uncertain power injected from wind turbines is a difficult task when operating the hybrid system. On the other hand, the economic profit of a hybrid wind-diesel system is achieved directly through the energy delivered to the power grid from the wind energy. Therefore, the uncertainty of wind resources has increased the difficulty in estimating the total benefits in the planning stage. The main concern of the traditional deterministic model is that it does not consider the future uncertainty when making the dispatch decision. Thus, it does not provide flexible operational actions in response to the uncertain future scenarios. Performance analysis and computer simulation on the San Cristobal Wind Project demonstrate that the wind power uncertainty, control strategies, energy storage, and the wind turbine power curve have a significant impact on the performance of the system. In this dissertation, the relationship between option pricing theory and decision making process is discussed. A real option model is developed and presented through practical examples for assessing the value of hybrid wind-diesel power systems. Results show that operational options can provide additional value to the hybrid power system when this operational flexibility is correctly utilized. This framework can be applied in optimizing short term dispatch decisions considering the path-dependent nature of the optimal dispatch policy, given the plausible future realizations of the wind power production. Comparing with the existing valuation and optimization methods, result from numerical example shows that the dispatch policy resulting from the proposed optimization model exhibits a remarkable performance in minimizing the total fuel consumption of the wind-diesel system. In order to make optimal decisions, power plant operators and managers should not just focus on the direct outcome of each operational action; neither should they make deterministic decisions. The correct way is to dynamically manage the power system by taking into consideration the conditional future value in each option in response to the uncertainty.

Construcción modular ligera energéticamente eficiente

Esta tesis trata sobre la construcción modular ligera, dentro del contexto de la eficiencia energética y de cara a los conceptos de nZEB (near Zero Energy Building) y NZEB (Net Zero Energy Building) que se manejan en el ámbito europeo y específicamente dentro del marco regulador de la Directiva 2010/31 UE. En el contexto de la Unión Europea, el sector de la edificación representa el 40% del total del consumo energético del continente. Asumiendo la necesidad de reducir este consumo se han planteado, desde los organismos de dirección europeos, unos objetivos (objetivos 20-20-20) para hacer más eficiente el parque edificatorio. Estos objetivos, que son vinculantes en términos de legislación, comprometen a todos los estados miembros a conseguir la meta de reducción de consumo y emisiones de GEI (Gases de Efecto Invernadero) antes del año 2020. Estos conceptos de construcción modular ligera (CML) y eficiencia energética no suelen estar asociados por el hecho de que este tipo de construcción no suele estar destinada a un uso intensivo y no cuenta con unos cerramientos con niveles de aislamiento de acuerdo a las normativas locales o códigos de edificación de cada país. El objetivo de nZEB o NZEB, e incluso Energy Plus, según sea el caso, necesariamente (y así queda establecido en las normativas), dependerá no sólo de la mejora de los niveles de aislamiento de los edificios, sino también de la implementación de sistemas de generación renovables, independientemente del tipo de sistema constructivo con el que se trabaje e incluso de la tipología edificatoria. Si bien es cierto que los niveles de industrialización de la sociedad tecnológica actual han alcanzado varias de las fases del proceso constructivo - sobre todo en cuanto a elementos compositivos de los edificios- también lo es el hecho de que las cotas de desarrollo conseguidas en el ámbito de la construcción no llegan al nivel de evolución que se puede apreciar en otros campos de las ingenierías como la aeronáutica o la industria del automóvil. Aunque desde finales del siglo pasado existen modelos y proyectos testimoniales de construcción industrializada ligera (CIL) e incluso ya a principios del siglo XX, ejemplos de construcción modular ligera (CML), como la Casa Voisin, la industrialización de la construcción de edificios no ha sido una constante progresiva con un nivel de comercialización equiparable al de la construcción masiva y pesada. Los términos construcción industrializada, construcción prefabricada, construcción modular y construcción ligera, no siempre hacen referencia a lo mismo y no siempre son sinónimos entre sí. Un edificio puede ser prefabricado y no ser modular ni ligero y tal es el caso, por poner un ejemplo, de la construcción con paneles de hormigón prefabricado. Lo que sí es una constante es que en el caso de la construcción modular ligera, la prefabricación y la industrialización, casi siempre vienen implícitas en muchos ejemplos históricos y actuales. Con relación al concepto de eficiencia energética (nZEB o incluso NZEB), el mismo no suele estar ligado a la construcción modular ligera y/o ligera industrializada; más bien se le ve unido a la idea de cerramientos masivos con gran inercia térmica propios de estándares de diseño como el Passivhaus; y aunque comúnmente a la construcción ligera se le asocian otros conceptos que le restan valor (corta vida útil; función y formas limitadas, fuera de todo orden estético; limitación en los niveles de confort, etc.), los avances que se van alcanzando en materia de tecnologías para el aprovechamiento de la energía y sistemas de generación renovables, pueden conseguir revertir estas ideas y unificar el criterio de eficiencia + construcción modular ligera. Prototipos y proyectos académicos– como el concurso Solar Decathlon que se celebra desde el año 2002 promovido por el DOE (Departamento de Energía de los Estados Unidos), y que cuenta con ediciones europeas como las de los años 2010 y 2012, replantean la idea de la construcción industrializada, modular y ligera dentro del contexto de la eficiencia energética, con prototipos de viviendas de ± 60m2, propuestos por las universidades concursantes, y cuyo objetivo es alcanzar y/o desarrollar el concepto de NZEB (Net Zero Energy Building) o edificio de energía cero. Esta opción constructiva no sólo representa durabilidad, seguridad y estética, sino también, rapidez en la fabricación y montaje, además de altas prestaciones energéticas como se ha podido demostrar en las sucesivas ediciones del Solar Decathlon. Este tipo de iniciativas de desarrollo de tecnologías constructivas, no sólo apuntan a la eficiencia energética sino al concepto global de energía neta, Energía plus o cero emisiones de CO2. El nivel de emisiones por la fabricación y puesta en obra de los materiales de construcción depende, en muchos casos, no solo de la propia naturaleza del material, sino también de la cantidad de recursos utilizados para producir una unidad de medida determinada (kg, m3, m2, ml, etc). En este sentido podría utilizarse, en muchos casos, el argumento válido de que a menos peso, y a menos tamaño, menos emisiones globales de gases de efecto invernadero y menos contaminación. Para el trabajo de investigación de esta tesis se han tomado como referencias válidas para estudio, prototipos tanto de CML (Modular 3D) como de CIL (panelizado y elementos 2D), dado que para los fines de análisis de las prestaciones energéticas de los materiales de cerramiento, ambos sistemas son equiparables. Para poder llegar a la conclusión fundamental de este trabajo de tesis doctoral - que consiste en demostrar la viabilidad tecnológica/ industrial que supone la combinación de la eficiencia energética y la construcción modular ligera - se parte del estudio del estado de la técnica ( desde la selección de los materiales y los posibles procesos de industrialización en fábrica, hasta su puesta en obra, funcionamiento y uso, bajo los conceptos de consumo cero, cero emisiones de carbono y plus energético). Además -y con un estado de la técnica que identifica la situación actual- se llevan a cabo pruebas y ensayos con un prototipo a escala natural y células de ensayo, para comprobar el comportamiento de los elementos compositivos de los mismos, frente a unas condicionantes climáticas determinadas. Este tipo de resultados se contrastan con los obtenidos mediante simulaciones informáticas basadas en los mismos parámetros y realizadas en su mayoría mediante métodos simplificados de cálculos, validados por los organismos competentes en materia de eficiencia energética en la edificación en España y de acuerdo a la normativa vigente. ABSTRACT This thesis discusses lightweight modular construction within the context of energy efficiency in nZEB (near Zero Energy Building) and NZEB (Net Zero Energy Building) both used in Europe and, specifically, within the limits of the regulatory framework of the EU Directive 2010/31. In the European Union the building sector represents 40% of the total energy consumption of the continent. Due to the need to reduce this consumption, European decision-making institutions have proposed aims (20-20-20 aims) to render building equipment more efficient. These aims are bound by law and oblige all member States to endeavour to reduce consumption and GEI emissions before the year 2020. Lightweight modular construction concepts and energy efficiency are not generally associated because this type of building is not normally meant for intensive use and does not have closures with insulation levels which fit the local regulations or building codes of each country. The objective of nZEB or NZEB and even Energy Plus, depending on each case, will necessarily be associated (as established in the guidelines) not only with the improvement of insulation levels in buildings, but also with the implementation of renewable systems of generation, independent of the type of building system used and of the building typology. Although it is true that the levels of industrialisation in the technological society today have reached several of the building process phases - particularly in the composite elements of buildings - it is also true that the quotas of development achieved in the area of construction have not reached the evolutionary levelfound in other fields of engineering, such as aeronautics or the automobile industry. Although there have been models and testimonial projects of lightweight industrialised building since the end of last century, even going back as far as the beginning of the XX century with examples of lightweight modular construction such as the Voisin House, industrialisation in the building industry has not been constant nor is its comercialisation comparable to massive and heavy construction. The terms industrialised building, prefabricated building, modular building and lightweight building, do not always refer to the same thing and they are not always synonymous. A building can be prefabricated yet not be modular or lightweight. To give an example, this is the case of building with prefabricated concrete panels. What is constant is that, in the case of lightweight modular construction, prefabrication and industrialisation are almost always implicit in many historical and contemporary examples. Energy efficiency (nZEB or even NZEB) is not normally linked to lightweight modular construction and/or industrialised lightweight; rather, it is united to the idea of massive closureswith high thermal inertia typical of design standards such as the Passive House; and although other concepts that subtract value from it are generally associated with lightweight building (short useful life, limited forms and function, inappropriate toany aesthetic pattern; limitation in comfort levels, etc.), the advances being achieved in technology for benefitting from energy and renewable systems of generation may well reverse these ideas and unify the criteria of efficiency + lightweight modular construction. Academic prototypes and projects - such as the Solar Decathlon competition organised by the US Department of Energy and celebrated since 2002, with its corresponding European events such as those held in 2010 and 2012, place a different slant on the idea of industrialised, modular and lightweight building within the context of energy efficiency, with prototypes of homes measuring approximately 60m2, proposed by university competitors, whose aim is to reach and/or develop the NZEB concept, or the zero energy building. This building option does not only signify durability, security and aesthetics, but also fast manufacture and assembly. It also has high energy benefits, as has been demonstrated in successive events of the Solar Decathlon. This type of initiative for the development of building technologies, does not only aim at energy efficiency, but also at the global concept of net energy, Energy Plus and zero CO2 emissions. The level of emissions in the manufacture and introduction of building materials in many cases depends not only on the inherent nature of the material, but also on the quantity of resources used to produce a specific unit of measurement (kg, m3, m2, ml, etc.). Thus in many cases itcould be validly arguedthat with less weight and smaller size, there will be fewer global emissions of greenhouse effect gases and less contamination. For the research carried out in this thesis prototypes such as the CML (3D Module) and CIL (panelled and elements) have been used as valid study references, becauseboth systems are comparablefor the purpose of analysing the energy benefits of closure materials. So as to reach a basic conclusion in this doctoral thesis - that sets out to demonstrate the technological/industrial viability of the combination of energy efficiency and lightweight modular construction - the departure point is the study of the state of the technique (from the selection of materials and the possible processes of industrialisation in manufacture, to their use on site, functioning and use, respecting the concepts of zero consumption, zero emissions of carbon and Energy Plus). Moreover, with the state of the technique identifying the current situation, tests and practices have been carried out with a natural scale prototype and test cells so as to verify the behaviour of the composite elements of these in certain climatic conditions. These types of result are contrasted with those obtained through computer simulation based on the same parameters and done, principally, using simplified methods of calculation, validated by institutions competent in energy efficiency in Spanish building and in line with the rules in force.

A neuronal model of a global workspace in effortful cognitive tasks

A minimal hypothesis is proposed concerning the brain processes underlying effortful tasks. It distinguishes two main computational spaces: a unique global workspace composed of distributed and heavily interconnected neurons with long-range axons, and a set of specialized and modular perceptual, motor, memory, evaluative, and attentional processors. Workspace neurons are mobilized in effortful tasks for which the specialized processors do not suffice. They selectively mobilize or suppress, through descending connections, the contribution of specific processor neurons. In the course of task performance, workspace neurons become spontaneously coactivated, forming discrete though variable spatio-temporal patterns subject to modulation by vigilance signals and to selection by reward signals. A computer simulation of the Stroop task shows workspace activation to increase during acquisition of a novel task, effortful execution, and after errors. We outline predictions for spatio-temporal activation patterns during brain imaging, particularly about the contribution of dorsolateral prefrontal cortex and anterior cingulate to the workspace.

Modeling stochastic gene expression: Implications for haploinsufficiency

There is increasing recognition that stochastic processes regulate highly predictable patterns of gene expression in developing organisms, but the implications of stochastic gene expression for understanding haploinsufficiency remain largely unexplored. We have used simulations of stochastic gene expression to illustrate that gene copy number and expression deactivation rates are important variables in achieving predictable outcomes. In gene expression systems with non-zero expression deactivation rates, diploid systems had a higher probability of uninterrupted gene expression than haploid systems and were more successful at maintaining gene product above a very low threshold. Systems with relatively rapid expression deactivation rates (unstable gene expression) had more predictable responses to a gradient of inducer than systems with slow or zero expression deactivation rates (stable gene expression), and diploid systems were more predictable than haploid, with or without dosage compensation. We suggest that null mutations of a single allele in a diploid organism could decrease the probability of gene expression and present the hypothesis that some haploinsufficiency syndromes might result from an increased susceptibility to stochastic delays of gene initiation or interruptions of gene expression.

How amoeboids self-organize into a fruiting body: Multicellular coordination in Dictyostelium discoideum

When individual amoebae of the cellular slime mold Dictyostelium discoideum are starving, they aggregate to form a multicellular migrating slug, which moves toward a region suitable for culmination. The culmination of the morphogenesis involves complex cell movements that transform a mound of cells into a globule of spores on a slender stalk. The movement has been likened to a “reverse fountain,” whereby prestalk cells in the upper part form a stalk that moves downwards and anchors to the substratum, while prespore cells in the lower part move upwards to form the spore head. So far, however, no satisfactory explanation has been produced for this process. Using a computer simulation that we developed, we now demonstrate that the processes that are essential during the earlier stages of the morphogenesis are in fact sufficient to produce the dynamics of the culmination stage. These processes are cAMP signaling, differential adhesion, cell differentiation, and production of extracellular matrix. Our model clarifies the processes that generate the observed cell movements. More specifically, we show that periodic upward movements, caused by chemotactic motion, are essential for successful culmination, because the pressure waves they induce squeeze the stalk downwards through the cell mass. The mechanisms revealed by our model have a number of self-organizing and self-correcting properties and can account for many previously unconnected and unexplained experimental observations.

Computer simulations of enzyme catalysis: Finding out what has been optimized by evolution

The origin of the catalytic power of enzymes is discussed, paying attention to evolutionary constraints. It is pointed out that enzyme catalysis reflects energy contributions that cannot be determined uniquely by current experimental approaches without augmenting the analysis by computer simulation studies. The use of energy considerations and computer simulations allows one to exclude many of the popular proposals for the way enzymes work. It appears that the standard approaches used by organic chemists to catalyze reactions in solutions are not used by enzymes. This point is illustrated by considering the desolvation hypothesis and showing that it cannot account for a large increase in kcat relative to the corresponding kcage for the reference reaction in a solvent cage. The problems associated with other frequently invoked mechanisms also are outlined. Furthermore, it is pointed out that mutation studies are inconsistent with ground state destabilization mechanisms. After considering factors that were not optimized by evolution, we review computer simulation studies that reproduced the overall catalytic effect of different enzymes. These studies pointed toward electrostatic effects as the most important catalytic contributions. The nature of this electrostatic stabilization mechanism is far from being obvious because the electrostatic interaction between the reacting system and the surrounding area is similar in enzymes and in solution. However, the difference is that enzymes have a preorganized dipolar environment that does not have to pay the reorganization energy for stabilizing the relevant transition states. Apparently, the catalytic power of enzymes is stored in their folding energy in the form of the preorganized polar environment.

Computer-modeling origin of a simple genetic apparatus

This computer simulation is based on a model of the origin of life proposed by H. Kuhn and J. Waser, where the evolution of short molecular strands is assumed to take place in a distinct spatiotemporal structured environment. In their model, the prebiotic situation is strongly simplified to grasp essential features of the evolution of the genetic apparatus without attempts to trace the historic path. With the tool of computer implementation confining to principle aspects and focused on critical features of the model, a deeper understanding of the model's premises is achieved. Each generation consists of three steps: (i) construction of devices (entities exposed to selection) presently available; (ii) selection; and (iii) multiplication of the isolated strands (R oligomers) by complementary copying with occasional variation by copying mismatch. In the beginning, the devices are single strands with random sequences; later, increasingly complex aggregates of strands form devices such as a hairpin-assembler device which develop in favorable cases. A monomers interlink by binding to the hairpin-assembler device, and a translation machinery, called the hairpin-assembler-enzyme device, emerges, which translates the sequence of R1 and R2 monomers in the assembler strand to the sequence of A1 and A2 monomers in the A oligomer, working as an enzyme.

Desenvolvimento de microssensores eletroquímicos e aplicações no estudo de processos dinâmicos interfaciais utilizando microscopia eletroquímica de varredura

O trabalho descrito nesta tese mostra de forma detalhada a fabricação e caracterização de diferentes microssensores eletroquímicos os quais têm sido recentemente utilizados como sondas em grupo de técnicas conhecida como Scanning Electrochemical Probe Microscopy (SEPM). Desta forma, a caracterização de superfícies pode ser feita explorando diferentes fenômenos interfaciais relevantes à Ciência. Neste sentido, as interfaces de materiais cristalinos como hidroxiapatita (materiais dentários) e calcita foram o foco de estudo neste trabalho. Assim, diferentes técnicas SEPM foram exploradas no sentido de se obter informações relevantes relacionadas aos processos dentários, como a erosão ácida e hipersensibilidade. Inicialmente, microeletrodos de platina foram desenvolvidos empregando uma metodologia convencional na qual são utilizados microfibras encapsuladas em capilares de vidro. Scanning Electrochemical Microscopy (SECM) no modo amperométrico foi utilizada para obtenção de informações com relação às alterações de topografia do esmalte dentário causadas pelo contato com substâncias ácidas. Adicionalmente, SECM foi empregada no estudo do transporte de espécies eletroativas em amostras de dentina e investigações relacionadas ao bloqueio dos túbulos empregando-se cremes dentais comerciais foram realizadas. A permeação de peróxido de hidrogênio pela dentina também foi estudada. Os resultados de SECM foram comparados com imagens SEM obtidas nas mesmas condições experimentais. Microeletrodos de membrana ionófora íon-seletiva (Ion Selective Microelectrodes-ISMEs) sensíveis a íons cálcio também foram desenvolvidos e caracterizados, com subsequente aplicação em SECM no modo potenciométrico. A dissolução ácida de esmalte bovino (erosão dentária) foi investigada em diferentes valores de pH (2,5; 4,5; 6,8). Além disso, o transporte de íons cálcio através de membranas porosas sintéticas foi avaliado a uma distância tip/substrato de 300µm. Alterações no fluxo de íons cálcio foram correlacionadas em experimentos realizados na presença e ausência de campos magnéticos gerados por nanopartículas de magnetita incorporadas à membrana porosa. Microcristais de calcita facilmente sintetizados pelo método de precipitação foram utilizados como superfície modelo para investigações interfaciais, cujos resultados podem ser correlacionados aos materiais dentários. Desta forma, nanopipetas de vidro preenchidas com eletrólito suporte foram fabricadas e utilizadas como sonda em Scanning Ion Conductance Microscopy (SICM). O mapeamento topográfico de alta resolução espacial da superfície de um microcristal de calcita foi obtido utilizando o modo de varredura hopping mode. Adicionalmente, sondas multifuncionais ISME-SICM também foram desenvolvidas e caracterizadas para investigações simultâneas com relação às alterações topográficas e quantificação de íons cálcio sobre a superfície de um microcristal de calcita. A adição de reagentes ácidos no canal SICM promoveu a dissolução da superfície do microcristal, sendo obtidos dados cinéticos de dissolução. Investigações em meio neutro também foram realizadas utilizando a sonda ISME-SICM. Os resultados experimentais obtidos também foram comparados com aqueles oriundos de simulação computacional.

Proceedings : Stormwater Management Model (SWMM) Users Group meeting, 10-11 January 1980.

Mode of access: Internet.

Graphical remote-access simulation system (GRASS), the communication and monitor components (GASP/GLASP).

"Supported in part by contract U.S. AEC AT(11-1)1469."

A universal language for continuous network simulation /

Typescript.

A multiprocessor for simulation applications.

Vita.

Scheduling and simulation of computation graphs for multiple resource computers /

"UILU Eng 79 1709."