La Recàrrega Artificial d'aqüífers és una tècnica extremadamente poderosa per optimitzar la gestió dels recursos hídrics. De cara a eliminar actituds escèptiques respecte a la seva aplicabilitat en nombroses situacions, és essencial adquirir més coneixements sobre els conceptes quantitatius més importants. Un tema crític és el de la minimització de la colmatació en dispositius de recàrrega. Atesa la extraòrdinaria importància d'aquest problema, es va efectuar una intensa recerca bibliogràfica que permetés determinar els processos bàsics que tenen lloc en la colmatació de plantes de recàrrega. Això, juntament amb la informació de tipus tecnológic subministrada per gestors de plantes de recàrrega, ha permès proposar un model matemàtic conceptual que integra els processos principals: retenció de partícules en suspensió portades per l'aigua de recàrrega, precipitació de minerals, creixement bacterià, generació de gas y compactació. Amb l'ajuda dels codis ja existents, l'esmentat model fou posteriorment incorporat a un programa d'elements finits tridimensionals que és capaç de tractar els cinc processos citats. El programa ha estat aplicat a tres casos de laboratori i a un experiment de camp amb el fi d'establir la validesa del marc conceptual adoptat.Aquesta tesi descriu els aspectes principals del model, els seus fonaments teòrics, la implementació numèrica i l'aplicació als exemples citats. La varietat de condicions simulades i els resultats aconseguits confirmen que el programa pot reproduir de forma satisfactòria una ampli ventall de problemes de colmatació, entre les quals s'inclouen sistemes superficials (bassas) i profunds (pous), flux radial i vertical, transport reactiu multicomponent, i d'altres. Això demostra la utilitat del programa per integrar dades de naturalesa completament diferente. A pesar de les limitacions inherents a tota formulació matemàtica, la modelació integrada proporciona estimacions quantitatives del potencial colmatant. Consegüentment, pot ser considerada com a una eina bàsica per al disseny i gestió de plantes de recàrrega i, eventualment, amb un fi predictiu. / La Recarga Artificial de acuíferos es una técnica extremadamente poderosa para optimizar la gestión de los recursos hídricos. De cara a eliminar actitudes escépticas respecto a su aplicabilidad en numerosas situaciones, es esencial adquirir más conocimientos sobre los conceptos cuantitativos más importantes. Un tema crítico es el de la minimización de la colmatación en dispositivos de recarga. Dada la extraordinaria importancia de este problema, se efectuó una intensa búsqueda bibliográfica que permitiera determinar los procesos básicos que tienen lugar en la colmatación de plantas de recarga. Esto, junto con la información de tipo tecnológico suministrada por gestores de plantas de recarga, ha permitido proponer un modelo matemático conceptual que integra los procesos principales: retención de partículas en suspensión en el agua de recarga, precipitación de minerales, crecimiento bacteriano, generación de gas y compactación. Con la ayuda de códigos ya existentes, dicho modelo fue posteriormente incorporado en un programa de elementos finitos tridimensional que es capaz de tratar los cinco procesos citados. El programa ha sido aplicado a tres casos de laboratorio y a un experimento de campo con el fin de establecer la validez del marco conceptual adoptado.Esta tesis describe los aspectos principales del modelo, sus fundamentos teóricos, la implementación numérica y la aplicación a los ejemplos citados. La variedad de condiciones simuladas y los resultados logrados confirman que el programa puede reproducir de forma satisfactoria una amplia gama de problemas de colmatación, entre las que se incluyen sistemas superficiales (balsas) y profundos (pozos), flujo radial y vertical, transporte reactivo multicomponente, y otros. Esto demuestra la utilidad del programa para integrar datos de naturaleza completamente diferente. A pesar de las limitaciones inherentes a toda formulación matemática, la modelación integrada proporciona estimaciones cuantitativas del potencial colmatante. Por consiguiente, puede ser considerada como una herramienta básica de cara al diseño y gestión de plantas de recarga y, eventualmente, de cara a la predicción. / Artificial Recharge of groundwater is an extremely powerful technique to optimise the management of water resources. In order to eliminate sceptical misconceptions concerning its applicability to numerous situations, it is essential to gain insight into the fundamental quantitative concepts. A critical point is the minimisation of clogging of the recharge device. Given the extraordinary importance of this problem, an intensive bibliographic research was conducted to determine the basic processes underlying the clogging of recharge plants. This, in combination with technological information supplied by Artificial Recharge operators, allowed to propose a conceptual mathematical model that could integrate the main processes. Attachment of suspended solids carried by recharge water, mineral precipitation, bacterial growth, gas binding and compaction of the upper soil layer were found to be determinant in clogging development. Based on existing investigation codes, such model was implemented into a three-dimensional finite element code that is able to cope with the referred mechanisms. The code was applied to three laboratory cases and to one field experiment in order to assess the validity of the adopted framework.This thesis includes the main concepts of the model, its theoretical background, numerical implementation and the application to the referred cases. The variety of simulated conditions and the results achieved with the model confirm that the code can reproduce successfully a wide range of clogging problems, including surface (basins) and deep (wells) systems, vertical and radial flow, multiphase transport and other options. This demonstrates the usefulness of the code to integrate data which are completely different in nature. In spite of the limitations inherent to all mathematical formulations, integrated modelling provides quantitative estimates of the clogging potential. Consequently, can be considered as a basic tool for design and management of recharge plants, and, eventually, for predictive purposes.

El objetivo de la presente tesis es el de aportar conocimiento sobre la bioquímica y la farmacología de los receptores de adenosina, así como entender las relaciones entre estructura química y actividad farmacológica de los ligandos existentes para estos receptores. Con este objetivo se han empleado distintas técnicas y metodologías del diseño de fármacos asistido por ordenador. Los resultados presentados en este trabajo incluyen:· El desarrollo de una estrategia original para la selección de una muestra que cubra adecuadamente la diversidad molecular existente en una base de datos de compuestos químicos· La construcción de un modelo de la región transmembrana del receptor A1 humano de adenosina, en el que se ha localizado y caracterizado un sitio de unión de agonistas compatible con los datos experimentales.· Predicciones teóricas de las energías de unión de ligandos, realizadas a partir de los complejos agonista-receptor predichos sobre el modelo mencionado, obteniendo un grado de acuerdo con los datos experimentales que resulta esperanzador / The goal of the present thesis is to gain knowledge about the biochemistry and pharmacology of adenosine receptors, as well as to understand structure-activity relationships for the existing ligands for this receptors. In order to achieve this goal, we have used several techniques and methodologies from the computer-aided drug design field. Results presented in this work include:· The development of an original strategy of selection of a maximum diversity sample that adequately covers the original molecular diversity contained in a compound database· The building of the transmembrane region of a human A1 adenosine receptor model. In such a model, an agonists binding site has been located and characterized, showing agreement with experimental data.· The resulting ligand-receptor complexes have been studied with computational approaches for the prediction of ligand-binding free energies. A nice correlation with experimental results was observed

In der vorliegenden Arbeit wurden die molekularen Grundlagen für die Agonistspezifität des G-Protein-gekoppelten Rezeptors GPR34 untersucht. Mittels verschiedener funktioneller Versuche konnte an ausgewählten Orthologen des Rezeptors gezeigt werden, dass, im Gegensatz zu publizierten Daten, Lysophosphatidylserin (Lyso-PS) nicht der natürliche Agonist des GPR34 ist. Lediglich an einigen cyprinoiden Subtypen des GPR34 hat Lyso-PS surrogat-agonistische Effekte. Anhand eines detaillierten evolutionären Vergleichs von Orthologen konnten Bereiche des Rezeptors ermittelt werden, welche an der Ligandenbindung, und damit an der Agonistspezifität des GPR34 beteiligt sind. Durch Übertragung dieser Bereiche vom Karpfen-GPR34-Subtyp 2a auf den humanen GPR34 konnte dieser zu einem Lyso-PS-sensitiven Rezeptor modelliert werden. Weiterhin wurde Aminoethyl-Carbamoyl-ATP (EDA-ATP) als inverser Agonist an cyprinoiden Orthologen des GPR34 identifiziert. Die Erweiterung des möglichen Ligandenspektrums von Lipiden zu Nukleotidderivaten gibt Hinweise auf die Promiskuität der Bindungsstelle des GPR34. Die Ergebnisse zeigen, dass Lyso-PS nur eine zufällige Aktivität an einigen Orthologen des GPR34 hat. Mit Identifizierung eines Nichtlipides als invers-agonistischen Liganden ist die Suche nach dem natürlichen Liganden des GPR34 noch nicht abgeschlossen und sollte auf weitere chemische Entitäten ausgeweitet werden. / Lyso-PS (lyso-phosphatidylserine) has been shown to activate the G(i/o)-protein-coupled receptor GPR34. Since in vitro and in vivo studies provided controversial results in assigning lyso-PS as the endogenous agonist for GPR34, we investigated the evolutionary conservation of agonist specificity in more detail. Except for some fish GPR34 subtypes, lyso-PS has no or very weak agonistic activity at most vertebrate GPR34 orthologues investigated. Using chimaeras we identified single positions in the second extracellular loop and the transmembrane helix 5 of carp subtype 2a that, if transferred to the human orthologue, enabled lyso-PS to activate the human GPR34. Significant improvement of agonist efficacy by changing only a few positions strongly argues against the hypothesis that nature optimized GPR34 as the receptor for lyso-PS. Phylogenetic analysis revealed several positions in some fish GPR34 orthologues which are under positive selection. These structural changes may indicate functional specification of these orthologues which can explain the species- and subtype-specific pharmacology of lyso-PS. Furthermore, we identified aminoethyl-carbamoyl ATP as an antagonist of carp GPR34, indicating ligand promiscuity with non-lipid compounds. The results of the present study suggest that lyso-PS has only a random agonistic activity at some GPR34 orthologues and the search for the endogenous agonist should consider additional chemical entities.

This study explores incidents in a spatial and temporal context to achieve suitable strategies for urban planning and policing in crime prevention/reduction. For this purpose, space and time related incidents are analyzed through new crime ecology theories within the designed loose-coupled GIS-based system at mezo-micro ecological levels in a case area within Ankara Metropolis, in 2000. Its main argument is that incidents display differences in the spatial and/or temporal distribution among planned, squatter, and in-transition settlements. In exploring distribution of incidents at global and local scales, it also searches the validity and critical adaptability of the new theories developed/practiced in North American and European countries. In line with new theories, incidents at global scale displayed clustering in space and time. Generally, incidents in aggregate, concentrated mostly in planned / less in in-transition / least in squatter areas / and particularly during spring-summer months. However, incidents against people and against property predominated respectively in squatter and planned areas, and between 18:00-00:00, and 00:00-08:00. As for local scale, incidents in aggregate, displayed spatial interaction (clustering), but no space-time interaction. Spatial distribution in time suggested that incidents persistently occur mainly in planned areas. v Incidents against property displayed highest level of spatial, and also temporal clustering at global scale / and particularly spatial clustering (particularly for commercial burglaries/thefts) and space-time clustering (for residential burglaries) at local scale. Complementarily, relatively homogenous global scale spatial distribution of incidents against people is accompanied by their non local scale spatial clustering or space-time clustering, whereby space-time dispersion was observed for simple batteries.

Inertial Measurement Unit (IMU) and Global Positioning System (GPS) receivers are sensors that are widely used for land vehicle navigation. GPS receivers provide position and/or velocity data to any user on the Earth&rsquo / s surface independent of his position. Yet, there are some conditions that the receiver encounters difficulties, such as weather conditions and some blockage problems due to buildings, trees etc. Due to these difficulties, GPS receivers&rsquo / errors increase. On the other hand, IMU works with respect to Newton&rsquo / s laws. Thus, in stark contrast with other navigation sensors (i.e. radar, ultrasonic sensors etc.), it is not corrupted by external signals. Owing to this feature, IMU is used in almost all navigation applications. However, it has some disadvantages such as possible alignment errors, computational errors and instrumentation errors (e.g., bias, scale factor, random noise, nonlinearity etc.). Therefore, a fusion or integration of GPS and IMU provides a more accurate navigation data compared to only GPS or only IMU navigation data. v In this thesis, loosely coupled GPS/IMU integration systems are implemented using feed forward and feedback configurations. The mechanization equations, which convert the IMU navigation data (i.e. acceleration and angular velocity components) with respect to an inertial reference frame to position, velocity and orientation data with respect to any desired frame, are derived for the geographical frame. In other words, the mechanization equations convert the IMU data to the Inertial Navigation System (INS) data. Concerning this conversion, error model of INS is developed using the perturbation of the mechanization equations and adding the IMU&rsquo / s sensor&rsquo / s error model to the perturbed mechanization equation. Based on this error model, a Kalman filter is constructed. Finally, current navigation data is calculated using IMU data with the help of the mechanization equations. GPS receiver supplies external measurement data to Kalman filter. Kalman filter estimates the error of INS using the error mathematical model and current navigation data is updated using Kalman filter error estimates. Within the scope of this study, some real experimental tests are carried out using the software developed as a part of this study. The test results verify that feedback GPS/INS integration is more accurate and reliable than feed forward GPS/INS. In addition, some tests are carried out to observe the results when the GPS receiver&rsquo / s data lost. In these tests also, the feedback GPS/INS integration is observed to have better performance than the feed forward GPS/INS integration.

Heat actuated adsorption heat pumps offer the opportunity to improve overall energy efficiency in waste heat applications by eliminating shaft work requirements accompanying vapor compression cycles. The coefficient of performance (COP) in adsorption heat pumps is generally low. The objective of this thesis is to model the adsorption system to gain critical insight into how its performance can be improved. Because adsorption heat pumps are intermittent devices, which induce cooling by adsorbing refrigerant in a sorption bed heat/mass exchanger, transient models must be used to predict performance. In this thesis, such models are developed at the adsorbent particle level, heat/mass exchanger component level and system level. Adsorption heat pump modeling is a coupled heat and mass transfer problem. Intra-particle mass transfer resistance and sorption bed heat transfer resistance are shown to be significant, but for very fine particle sizes, inter-particle resistance may also be important. The diameter of the adsorbent particle in a packed bed is optimized to balance inter- and intra-particle resistances and improve sorption rate. In the literature, the linear driving force (LDF) approximation for intra-particle mass transfer is commonly used in place of the Fickian diffusion equation to reduce computation time; however, it is shown that the error in uptake prediction associated with the LDF depends on the working pair, half-cycle time, adsorbent particle radius, and operating temperatures at hand. Different methods for enhancing sorption bed heat/mass transfer have been proposed in the literature including the use of binders, adsorbent compacting, and complex extended surface geometries. To maintain high reliability, the simple, robust annular-finned-tube geometry with packed adsorbent is specified in this work. The effects of tube diameter, fin pitch and fin height on thermal conductance, metal/adsorbent mass ratio and COP are studied. As one might expect, many closely spaced fins, or high fin density, yields high thermal conductance; however, it is found that the increased inert metal mass associated with the high fin density diminishes COP. It is also found that thin adsorbent layers with low effective conduction resistance lead to high thermal conductance. As adsorbent layer thickness decreases, the relative importance of tube-side convective resistance rises, so mini-channel sized tubes are used. After selecting the proper tube geometry, an overall thermal conductance is calculated for use in a lumped-parameter sorption bed simulation. To evaluate the accuracy of the lumped-parameter approach, a distributed parameter sorption bed simulation is developed for comparison. Using the finite difference method, the distributed parameter model is used to track temperature and refrigerant distributions in the finned tube and adsorbent layer. The distributed-parameter tube model is shown to be in agreement with the lumped-parameter model, thus independently verifying the overall UA calculation and the lumped-parameter sorption bed model. After evaluating the accuracy of the lumped-parameter model, it is used to develop a system-level heat pump simulation. This simulation is used to investigate a non-recuperative two-bed heat pump containing activated carbon fiber-ethanol and silica gel-water working pairs. The two-bed configuration is investigated because it yields a desirable compromise between the number of components (heat exchangers, pumps, valves, etc.) and steady cooling rate. For non-recuperative two-bed adsorption heat pumps, the average COP prediction in the literature is 0.39 for experiments and 0.44 for models. It is important to improve the COP in mobile waste heat applications because without high COP, the available waste heat during startup or idle may be insufficient to deliver the desired cooling duty. In this thesis, a COP of 0.53 is predicted for the non-recuperative, silica gel-water chiller. If thermal energy recovery is incorporated into the cycle, a COP as high as 0.64 is predicted for a 90, 35 and 7.0°C source, ambient and average evaporator temperature, respectively. The improvement in COP over heat pumps appearing in the literature is attributed to the adsorbent particle size optimization and careful selection of sorption bed heat exchanger geometry.

Computer based simulation models have often been used to study the multimodal freight transportation system. But these studies have not been able to dynamically couple the various modes into one model; therefore, they are limited in their ability to inform on dynamic system level interactions. This research thesis is motivated by the need to dynamically couple the multimodal freight transportation system to operate at multiple spatial and temporal scales. It is part of a larger research program to develop a systems modeling framework applicable to freight transportation. This larger research program attempts to dynamically couple railroad, seaport, and highway freight transportation models. The focus of this thesis is the development of the coupled railroad and seaport models. A separate volume (Wall 2010) on the development of the highway model has been completed. The model railroad and seaport was developed using Arena® simulation software and it comprises of the Ports of Savannah, GA, Charleston, NC, Jacksonville, FL, their adjacent CSX rail terminal, and connecting CSX railroads in the southeastern U.S. However, only the simulation outputs for the Port of Savannah are discussed in this paper. It should be mentioned that the modeled port layout is only conceptual; therefore, any inferences drawn from the model's outputs do not represent actual port performance. The model was run for 26 continuous simulation days, generating 141 containership calls, 147 highway truck deliveries of containers, 900 trains, and a throughput of 28,738 containers at the Port of Savannah, GA. An analysis of each train's trajectory from origin to destination shows that trains spend between 24 - 67 percent of their travel time idle on the tracks waiting for permission to move. Train parking demand analysis on the adjacent shunting area at the multimodal terminal seems to indicate that there aren't enough containers coming from the port because the demand is due to only trains waiting to load. The simulation also shows that on average it takes containerships calling at the Port of Savannah about 3.2 days to find an available dock to berth and unload containers. The observed mean turnaround time for containerships was 4.5 days. This experiment also shows that container residence time within the port and adjacent multimodal rail terminal varies widely. Residence times within the port range from about 0.2 hours to 9 hours with a mean of 1 hour. The average residence time inside the rail terminal is about 20 minutes but observations varied from as little as 2 minutes to a high of 2.5 hours. In addition, about 85 percent of container residence time in the port is spent idle. This research thesis demonstrates that it is possible to dynamically couple the different sub-models of the multimodal freight transportation system. However, there are challenges that need to be addressed by future research. The principal challenge is the development of a more efficient train movement algorithm that can incorporate the actual Direct Traffic Control (DTC) and / or Automatic Block Signal (ABS) track segmentation. Such an algorithm would likely improve the capacity estimates of the railroad network. In addition, future research should seek to reduce the high computational cost imposed by a discrete process modeling methodology and the adoption of single container resolution level for terminal operations. A methodology combining both discrete and continuous process modeling as proposed in this study could lessen computational costs and lower computer system requirements at a cost of some of the feedback capabilities of the model This tradeoff must be carefully examined.

The main objective of this study is to develop a modeling methodology that facilitates incorporating the plant pathway into environmental contamination models recognizing the fact that plants are dynamic entities that regulate their life cycle according to natural and anthropogenic environmental conditions. A modeling framework that incorporates the plant pathway into an integrated water flow and contaminant transport model in terrestrial systems is developed. The modeling framework is aimed to provide a tool to analyze the plant pathway of exposure to contaminants. The model developed using this framework describes the temporal and spatial variation of the contaminant concentration within the plant as it is interacting with the soil and the atmosphere. The first part of the study focuses on the integration of the dynamics of water and contaminant distribution and plant related processes within the vadose zone. A soil-plant system model is developed by coupling soil-water flow, contaminant transport, plant life-cycle, and plant pathway models. The outcome unifies single media continuous models with multimedia compartmental models in a flexible framework. The coupling of the models was established at multiple interfaces and at different levels of solution steps (i.e. model development phase vs. numerical solution phase). In the second part of the study, the soil-plant system model is extended to cover large spatial areas by describing the environmental system as a collection of soil-plant systems connected through overland flow and transport processes on the ground surface and through lateral interactions in the subsurface. An overland flow model is integrated with the previously coupled model of unsaturated zone soil-water flow and plant life-cycle by solving the flow model equations simultaneously within a single global matrix structure. An overland / subsurface interaction algorithm is developed to handle the ground surface conditions. The simultaneous solution, single-matrix approach is also adopted when integrating the overland transport model with the previously coupled models of vadose zone transport and plant pathway. The model developed is applied to various environmental contamination scenarios where the effect of the presence of plants on the contaminant migration within environmental systems is investigated.

High power Gallium Nitride (GaN) based field effect transistors are used in many high power applications from RADARs to communications. These devices dissipate a large amount of power and sustain high electric fields during operation. High power dissipation occurs in the form of heat generation through Joule heating which also results in localized hot spot formation that induces thermal stresses. In addition, because GaN is strongly piezoelectric, high electric fields result in large inverse piezoelectric stresses. Combined with residual stresses due to growth conditions, these effects are believed to lead to device degradation and reliability issues. This work focuses on studying these effects in detail through modeling of Heterostructure Field Effect Transistors (HFETs) and metal oxide semiconductor hetero-structure field effect transistor (MOSHFETs) under various operational conditions. The goal is to develop a thorough understanding of device operation in order to better predict device failure and eventually aid in device design through modeling. The first portion of this work covers the development of a continuum scale model which couples temperature and thermal stress to find peak temperatures and stresses in the device. The second portion of this work focuses on development of a micro-scale model which captures phonon-interactions at the device scale and can resolve local perturbations in phonon population due to electron-phonon interactions combined with ballistic transport. This portion also includes development of phonon relaxation times for GaN. The model provides a framework to understand the ballistic diffusive phonon transport near the hotspot in GaN transistors which leads to thermally related degradation in these devices.

One of the common research goals in disciplines such as computer graphics and robotics is to understand the subtleties of human motion and develop tools for recreating natural and meaningful motion. Physical simulation of virtual human characters is a promising approach since it provides a testbed for developing and testing control strategies required to execute various human behaviors. Designing generic control algorithms for simulating a wide range of human activities, which can robustly adapt to varying physical environments, has remained a primary challenge. This dissertation introduces methods for generic and robust control of virtual characters in an interactive physical environment. Our approach is to use the information of the physical contacts between the character and her environment in the control design. We leverage high-level knowledge of the kinematics goals and the interaction with the surroundings to develop active control strategies that robustly adapt to variations in the physical scene. For synthesizing intentional motion requiring long-term planning, we exploit properties of the physical model for creating efficient and robust controllers in an interactive framework. The control design leverages the reference motion capture data and the contact information with the environment for interactive long-term planning. Finally, we propose a compact soft contact model for handling contacts for rigid body virtual characters. This model aims at improving the robustness of existing control methods without adding any complexity to the control design and opens up possibilities for new control algorithms to synthesize agile human motion.