Techniques to accelerate convergence of stress-controlled molecular dynamics simulations of dislocation motion

Dislocation mobility —the relation between applied stress and dislocation velocity—is an important property to model the mechanical behavior of structural materials. These mobilities reflect the interaction between the dislocation core and the host lattice and, thus, atomistic resolution is required to capture its details. Because the mobility function is multiparametric, its computation is often highly demanding in terms of computational requirements. Optimizing how tractions are applied can be greatly advantageous in accelerating convergence and reducing the overall computational cost of the simulations. In this paper we perform molecular dynamics simulations of ½ 〈1 1 1〉 screw dislocation motion in tungsten using step and linear time functions for applying external stress. We find that linear functions over time scales of the order of 10–20 ps reduce fluctuations and speed up convergence to the steady-state velocity value by up to a factor of two.

Dynamic Response Optimization of Vehicles through Efficient Multibody Formulations and Automatic Differentiation Techniques

El diseño y desarrollo de sistemas de suspensión para vehículos se basa cada día más en el diseño por ordenador y en herramientas de análisis por ordenador, las cuales permiten anticipar problemas y resolverlos por adelantado. El comportamiento y las características dinámicas se calculan con precisión, bajo coste, y recursos y tiempos de cálculo reducidos. Sin embargo, existe una componente iterativa en el proceso, que requiere la definición manual de diseños a través de técnicas “prueba y error”. Esta Tesis da un paso hacia el desarrollo de un entorno de simulación eficiente capaz de simular, analizar y evaluar diseños de suspensiones vehiculares, y de mejorarlos hacia la solución optima mediante la modificación de los parámetros de diseño. La modelización mediante sistemas multicuerpo se utiliza aquí para desarrollar un modelo de autocar con 18 grados de libertad, de manera detallada y eficiente. La geometría y demás características de la suspensión se ajustan a las del vehículo real, así como los demás parámetros del modelo. Para simular la dinámica vehicular, se utiliza una formulación multicuerpo moderna y eficiente basada en las ecuaciones de Maggi, a la que se ha incorporado un visor 3D. Así, se consigue simular maniobras vehiculares en tiempos inferiores al tiempo real. Una vez que la dinámica está disponible, los análisis de sensibilidad son cruciales para una optimización robusta y eficiente. Para ello, se presenta una técnica matemática que permite derivar las variables dinámicas dentro de la formulación, de forma algorítmica, general, con la precisión de la maquina, y razonablemente eficiente: la diferenciación automática. Este método propaga las derivadas con respecto a las variables de diseño a través del código informático y con poca intervención del usuario. En contraste con otros enfoques en la bibliografía, generalmente particulares y limitados, se realiza una comparación de librerías, se desarrolla una formulación híbrida directa-automática para el cálculo de sensibilidades, y se presentan varios ejemplos reales. Finalmente, se lleva a cabo la optimización de la respuesta dinámica del vehículo citado. Se analizan cuatro tipos distintos de optimización: identificación de parámetros, optimización de la maniobrabilidad, optimización del confort y optimización multi-objetivo, todos ellos aplicados al diseño del autocar. Además de resultados analíticos y gráficos, se incluyen algunas consideraciones acerca de la eficiencia. En resumen, se mejora el comportamiento dinámico de vehículos por medio de modelos multicuerpo y de técnicas de diferenciación automática y optimización avanzadas, posibilitando un ajuste automático, preciso y eficiente de los parámetros de diseño. ABSTRACT Each day, the design and development of vehicle suspension systems relies more on computer-aided design and computer-aided engineering tools, which allow anticipating the problems and solving them ahead of time. Dynamic behavior and characteristics are thus simulated accurately and inexpensively with moderate computational times and resources. There is, however, an iterative component in the process, which involves the manual definition of designs in a trialand-error manner. This Thesis takes a step towards the development of an efficient simulation framework capable of simulating, analyzing and evaluating vehicle suspension designs, and automatically improving them by varying the design parameters towards the optimal solution. The multibody systems approach is hereby used to model a three-dimensional 18-degrees-of-freedom coach in a comprehensive yet efficient way. The suspension geometry and characteristics resemble the ones from the real vehicle, as do the rest of vehicle parameters. In order to simulate vehicle dynamics, an efficient, state-of-the-art multibody formulation based on Maggi’s equations is employed, and a three-dimensional graphics viewer is developed. As a result, vehicle maneuvers can be simulated faster than real-time. Once the dynamics are ready, a sensitivity analysis is crucial for a robust optimization. To that end, a mathematical technique is introduced, which allows differentiating the dynamic variables within the multibody formulation in a general, algorithmic, accurate to machine precision, and reasonably efficient way: automatic differentiation. This method propagates the derivatives with respect to the design parameters throughout the computer code, with little user interaction. In contrast with other attempts in the literature, mostly not generalpurpose, a benchmarking of libraries is carried out, a hybrid direct-automatic differentiation approach for the computation of sensitivities is developed, and several real-life examples are analyzed. Finally, a design optimization process of the aforementioned vehicle is carried out. Four different types of dynamic response optimization are presented: parameter identification, handling optimization, ride comfort optimization and multi-objective optimization; all of which are applied to the design of the coach example. Together with analytical and visual proof of the results, efficiency considerations are made. In summary, the dynamic behavior of vehicles is improved by using the multibody systems approach, along with advanced differentiation and optimization techniques, enabling an automatic, accurate and efficient tuning of design parameters.

Effectiveness for Ddtecting faults within and outside the scope of testing techniques: an independent replication

The verification and validation activity plays a fundamental role in improving software quality. Determining which the most effective techniques for carrying out this activity are has been an aspiration of experimental software engineering researchers for years. This paper reports a controlled experiment evaluating the effectiveness of two unit testing techniques (the functional testing technique known as equivalence partitioning (EP) and the control-flow structural testing technique known as branch testing (BT)). This experiment is a literal replication of Juristo et al. (2013).Both experiments serve the purpose of determining whether the effectiveness of BT and EP varies depending on whether or not the faults are visible for the technique (InScope or OutScope, respectively). We have used the materials, design and procedures of the original experiment, but in order to adapt the experiment to the context we have: (1) reduced the number of studied techniques from 3 to 2; (2) assigned subjects to experimental groups by means of stratified randomization to balance the influence of programming experience; (3) localized the experimental materials and (4) adapted the training duration. We ran the replication at the Escuela Politécnica del Ejército Sede Latacunga (ESPEL) as part of a software verification & validation course. The experimental subjects were 23 master?s degree students. EP is more effective than BT at detecting InScope faults. The session/program andgroup variables are found to have significant effects. BT is more effective than EP at detecting OutScope faults. The session/program and group variables have no effect in this case. The results of the replication and the original experiment are similar with respect to testing techniques. There are some inconsistencies with respect to the group factor. They can be explained by small sample effects. The results for the session/program factor are inconsistent for InScope faults.We believe that these differences are due to a combination of the fatigue effect and a technique x program interaction. Although we were able to reproduce the main effects, the changes to the design of the original experiment make it impossible to identify the causes of the discrepancies for sure. We believe that further replications closely resembling the original experiment should be conducted to improve our understanding of the phenomena under study.

Fertilization Management: Assessing New Techniques and Key Interactions to Increase Crop Yields With Less N2O Emissions

El óxido nitroso (N2O) es un potente gas de efecto invernadero (GHG) proveniente mayoritariamente de la fertilización nitrogenada de los suelos agrícolas. Identificar estrategias de manejo de la fertilización que reduzcan estas emisiones sin suponer un descenso de los rendimientos es vital tanto a nivel económico como medioambiental. Con ese propósito, en esta Tesis se han evaluado: (i) estrategias de manejo directo de la fertilización (inhibidores de la nitrificación/ureasa); y (ii) interacciones de los fertilizantes con (1) el manejo del agua, (2) residuos de cosecha y (3) diferentes especies de plantas. Para conseguirlo se llevaron a cabo meta-análisis, incubaciones de laboratorio, ensayos en invernadero y experimentos de campo. Los inhibidores de la nitrificación y de la actividad ureasa se proponen habitualmente como medidas para reducir las pérdidas de nitrógeno (N), por lo que su aplicación estaría asociada al uso eficiente del N por parte de los cultivos (NUE). Sin embargo, su efecto sobre los rendimientos es variable. Con el objetivo de evaluar en una primera fase su efectividad para incrementar el NUE y la productividad de los cultivos, se llevó a cabo un meta-análisis. Los inhibidores de la nitrificación dicyandiamide (DCD) y 3,4-dimetilepyrazol phosphate (DMPP) y el inhibidor de la ureasa N-(n-butyl) thiophosphoric triamide (NBPT) fueron seleccionados para el análisis ya que generalmente son considerados las mejores opciones disponibles comercialmente. Nuestros resultados mostraron que su uso puede ser recomendado con el fin de incrementar tanto el rendimiento del cultivo como el NUE (incremento medio del 7.5% y 12.9%, respectivamente). Sin embargo, se observó que su efectividad depende en gran medida de los factores medioambientales y de manejo de los estudios evaluados. Una mayor respuesta fue encontrada en suelos de textura gruesa, sistemas irrigados y/o en cultivos que reciben altas tasas de fertilizante nitrogenado. En suelos alcalinos (pH ≥ 8), el inhibidor de la ureasa NBPT produjo el mayor efecto. Dado que su uso representa un coste adicional para los agricultores, entender las mejores prácticas que permitan maximizar su efectividad es necesario para posteriormente realizar comparaciones efectivas con otras prácticas que incrementen la productividad de los cultivos y el NUE. En base a los resultados del meta-análisis, se seleccionó el NBPT como un inhibidor con gran potencial. Inicialmente desarrollado para reducir la volatilización de amoniaco (NH3), en los últimos años algunos investigadores han demostrado en estudios de campo un efecto mitigador de este inhibidor sobre las pérdidas de N2O provenientes de suelos fertilizados bajo condiciones de baja humedad del suelo. Dada la alta variabilidad de los experimentos de campo, donde la humedad del suelo cambia rápidamente, ha sido imposible entender mecanísticamente el potencial de los inhibidores de la ureasa (UIs) para reducir emisiones de N2O y su dependencia con respecto al porcentaje de poros llenos de agua del suelo (WFPS). Por lo tanto se realizó una incubación en laboratorio con el propósito de evaluar cuál es el principal mecanismo biótico tras las emisiones de N2O cuando se aplican UIs bajo diferentes condiciones de humedad del suelo (40, 60 y 80% WFPS), y para analizar hasta qué punto el WFPS regula el efecto del inhibidor sobre las emisiones de N2O. Un segundo UI (i.e. PPDA) fue utilizado para comparar el efecto del NBPT con el de otro inhibidor de la ureasa disponible comercialmente; esto nos permitió comprobar si el efecto de NBPT es específico de ese inhibidor o no. Las emisiones de N2O al 40% WFPS fueron despreciables, siendo significativamente más bajas que las de todos los tratamientos fertilizantes al 60 y 80% WFPS. Comparado con la urea sin inhibidor, NBPT+U redujo las emisiones de N2O al 60% WFPS pero no tuvo efecto al 80% WFPS. La aplicación de PPDA incrementó significativamente las emisiones con respecto a la urea al 80% WFPS mientras que no se encontró un efecto significativo al 60% WFPS. Al 80% WFPS la desnitrificación fue la principal fuente de las emisiones de N2O en todos los tratamientos mientras que al 60% tanto la nitrificación como la desnitrificación tuvieron un papel relevante. Estos resultados muestran que un correcto manejo del NBPT puede suponer una estrategia efectiva para mitigar las emisiones de N2O. Con el objetivo de trasladar nuestros resultados de los estudios previos a condiciones de campo reales, se desarrolló un experimento en el que se evaluó la efectividad del NBPT para reducir pérdidas de N y aumentar la productividad durante un cultivo de cebada (Hordeum vulgare L.) en secano Mediterráneo. Se determinó el rendimiento del cultivo, las concentraciones de N mineral del suelo, el carbono orgánico disuelto (DOC), el potencial de desnitrificación, y los flujos de NH3, N2O y óxido nítrico (NO). La adición del inhibidor redujo las emisiones de NH3 durante los 30 días posteriores a la aplicación de urea en un 58% y las emisiones netas de N2O y NO durante los 95 días posteriores a la aplicación de urea en un 86 y 88%, respectivamente. El uso de NBPT también incrementó el rendimiento en grano en un 5% y el consumo de N en un 6%, aunque ninguno de estos incrementos fue estadísticamente significativo. Bajo las condiciones experimentales dadas, estos resultados demuestran el potencial del inhibidor de la ureasa NBPT para mitigar las emisiones de NH3, N2O y NO provenientes de suelos arables fertilizados con urea, mediante la ralentización de la hidrólisis de la urea y posterior liberación de menores concentraciones de NH4 + a la capa superior del suelo. El riego por goteo combinado con la aplicación dividida de fertilizante nitrogenado disuelto en el agua de riego (i.e. fertirriego por goteo) se considera normalmente una práctica eficiente para el uso del agua y de los nutrientes. Algunos de los principales factores (WFPS, NH4 + y NO3 -) que regulan las emisiones de GHGs (i.e. N2O, CO2 y CH4) y NO pueden ser fácilmente manipulados por medio del fertirriego por goteo sin que se generen disminuciones del rendimiento. Con ese propósito se evaluaron opciones de manejo para reducir estas emisiones en un experimento de campo durante un cultivo de melón (Cucumis melo L.). Los tratamientos incluyeron distintas frecuencias de riego (semanal/diario) y tipos de fertilizantes nitrogenados (urea/nitrato cálcico) aplicados por fertirriego. Fertirrigar con urea en lugar de nitrato cálcico aumentó las emisiones de N2O y NO por un factor de 2.4 y 2.9, respectivamente (P < 0.005). El riego diario redujo las emisiones de NO un 42% (P < 0.005) pero aumentó las emisiones de CO2 un 21% (P < 0.05) comparado con el riego semanal. Analizando el Poder de Calentamiento global en base al rendimiento así como los factores de emisión del NO, concluimos que el fertirriego semanal con un fertilizante de tipo nítrico es la mejor opción para combinar productividad agronómica con sostenibilidad medioambiental en este tipo de agroecosistemas. Los suelos agrícolas en las áreas semiáridas Mediterráneas se caracterizan por su bajo contenido en materia orgánica y bajos niveles de fertilidad. La aplicación de residuos de cosecha y/o abonos es una alternativa sostenible y eficiente desde el punto de vista económico para superar este problema. Sin embargo, estas prácticas podrían inducir cambios importantes en las emisiones de N2O de estos agroecosistemas, con impactos adicionales en las emisiones de CO2. En este contexto se llevó a cabo un experimento de campo durante un cultivo de cebada (Hordeum vulgare L.) bajo condiciones Mediterráneas para evaluar el efecto de combinar residuos de cosecha de maíz con distintos inputs de fertilizantes nitrogenados (purín de cerdo y/o urea) en estas emisiones. La incorporación de rastrojo de maíz incrementó las emisiones de N2O durante el periodo experimental un 105%. Sin embargo, las emisiones de NO se redujeron significativamente en las parcelas enmendadas con rastrojo. La sustitución parcial de urea por purín de cerdo redujo las emisiones netas de N2O un 46 y 39%, con y sin incorporación de residuo de cosecha respectivamente. Las emisiones netas de NO se redujeron un 38 y un 17% para estos mismos tratamientos. El ratio molar DOC:NO3 - demostró predecir consistentemente las emisiones de N2O y NO. El efecto principal de la interacción entre el fertilizante nitrogenado y el rastrojo de maíz se dio a los 4-6 meses de su aplicación, generando un aumento del N2O y una disminución del NO. La sustitución de urea por purín de cerdo puede considerarse una buena estrategia de manejo dado que el uso de este residuo orgánico redujo las emisiones de óxidos de N. Los pastos de todo el mundo proveen numerosos servicios ecosistémicos pero también suponen una importante fuente de emisión de N2O, especialmente en respuesta a la deposición de N proveniente del ganado mientras pasta. Para explorar el papel de las plantas como mediadoras de estas emisiones, se analizó si las emisiones de N2O dependen de la riqueza en especies herbáceas y/o de la composición específica de especies, en ausencia y presencia de una deposición de orina. Las hipótesis fueron: 1) las emisiones de N2O tienen una relación negativa con la productividad de las plantas; 2) mezclas de cuatro especies generan menores emisiones que monocultivos (dado que su productividad será mayor); 3) las emisiones son menores en combinaciones de especies con distinta morfología radicular y alta biomasa de raíz; y 4) la identidad de las especies clave para reducir el N2O depende de si hay orina o no. Se establecieron monocultivos y mezclas de dos y cuatro especies comunes en pastos con rasgos funcionales divergentes: Lolium perenne L. (Lp), Festuca arundinacea Schreb. (Fa), Phleum pratense L. (Php) y Poa trivialis L. (Pt), y se cuantificaron las emisiones de N2O durante 42 días. No se encontró relación entre la riqueza en especies y las emisiones de N2O. Sin embargo, estas emisiones fueron significativamente menores en ciertas combinaciones de especies. En ausencia de orina, las comunidades de plantas Fa+Php actuaron como un sumidero de N2O, mientras que los monocultivos de estas especies constituyeron una fuente de N2O. Con aplicación de orina la comunidad Lp+Pt redujo (P < 0.001) las emisiones de N2O un 44% comparado con los monocultivos de Lp. Las reducciones de N2O encontradas en ciertas combinaciones de especies pudieron explicarse por una productividad total mayor y por una complementariedad en la morfología radicular. Este estudio muestra que la composición de especies herbáceas es un componente clave que define las emisiones de N2O de los ecosistemas de pasto. La selección de combinaciones de plantas específicas en base a la deposición de N esperada puede, por lo tanto, ser clave para la mitigación de las emisiones de N2O. ABSTRACT Nitrous oxide (N2O) is a potent greenhouse gas (GHG) directly linked to applications of nitrogen (N) fertilizers to agricultural soils. Identifying mitigation strategies for these emissions based on fertilizer management without incurring in yield penalties is of economic and environmental concern. With that aim, this Thesis evaluated: (i) the use of nitrification and urease inhibitors; and (ii) interactions of N fertilizers with (1) water management, (2) crop residues and (3) plant species richness/identity. Meta-analysis, laboratory incubations, greenhouse mesocosm and field experiments were carried out in order to understand and develop effective mitigation strategies. Nitrification and urease inhibitors are proposed as means to reduce N losses, thereby increasing crop nitrogen use efficiency (NUE). However, their effect on crop yield is variable. A meta-analysis was initially conducted to evaluate their effectiveness at increasing NUE and crop productivity. Commonly used nitrification inhibitors (dicyandiamide (DCD) and 3,4-dimethylepyrazole phosphate (DMPP)) and the urease inhibitor N-(n-butyl) thiophosphoric triamide (NBPT) were selected for analysis as they are generally considered the best available options. Our results show that their use can be recommended in order to increase both crop yields and NUE (grand mean increase of 7.5% and 12.9%, respectively). However, their effectiveness was dependent on the environmental and management factors of the studies evaluated. Larger responses were found in coarse-textured soils, irrigated systems and/or crops receiving high nitrogen fertilizer rates. In alkaline soils (pH ≥ 8), the urease inhibitor NBPT produced the largest effect size. Given that their use represents an additional cost for farmers, understanding the best management practices to maximize their effectiveness is paramount to allow effective comparison with other practices that increase crop productivity and NUE. Based on the meta-analysis results, NBPT was identified as a mitigation option with large potential. Urease inhibitors (UIs) have shown to promote high N use efficiency by reducing ammonia (NH3) volatilization. In the last few years, however, some field researches have shown an effective mitigation of UIs over N2O losses from fertilized soils under conditions of low soil moisture. Given the inherent high variability of field experiments where soil moisture content changes rapidly, it has been impossible to mechanistically understand the potential of UIs to reduce N2O emissions and its dependency on the soil water-filled pore space (WFPS). An incubation experiment was carried out aiming to assess what is the main biotic mechanism behind N2O emission when UIs are applied under different soil moisture conditions (40, 60 and 80% WFPS), and to analyze to what extent the soil WFPS regulates the effect of the inhibitor over N2O emissions. A second UI (i.e. PPDA) was also used aiming to compare the effect of NBPT with that of another commercially available urease inhibitor; this allowed us to see if the effect of NBPT was inhibitor-specific or not. The N2O emissions at 40% WFPS were almost negligible, being significantly lower from all fertilized treatments than that produced at 60 and 80% WFPS. Compared to urea alone, NBPT+U reduced the N2O emissions at 60% WFPS but had no effect at 80% WFPS. The application of PPDA significantly increased the emissions with respect to U at 80% WFPS whereas no significant effect was found at 60% WFPS. At 80% WFPS denitrification was the main source of N2O emissions for all treatments. Both nitrification and denitrification had a determinant role on these emissions at 60% WFPS. These results suggest that adequate management of the UI NBPT can provide, under certain soil conditions, an opportunity for N2O mitigation. We translated our previous results to realistic field conditions by means of a field experiment with a barley crop (Hordeum vulgare L.) under rainfed Mediterranean conditions in which we evaluated the effectiveness of NBPT to reduce N losses and increase crop yields. Crop yield, soil mineral N concentrations, dissolved organic carbon (DOC), denitrification potential, NH3, N2O and nitric oxide (NO) fluxes were measured during the growing season. The inclusion of the inhibitor reduced NH3 emissions in the 30 d following urea application by 58% and net N2O and NO emissions in the 95 d following urea application by 86 and 88%, respectively. NBPT addition also increased grain yield by 5% and N uptake by 6%, although neither increase was statistically significant. Under the experimental conditions presented here, these results demonstrate the potential of the urease inhibitor NBPT in abating NH3, N2O and NO emissions from arable soils fertilized with urea, slowing urea hydrolysis and releasing lower concentrations of NH4 + to the upper soil layer. Drip irrigation combined with split application of N fertilizer dissolved in the irrigation water (i.e. drip fertigation) is commonly considered best management practice for water and nutrient efficiency. Some of the main factors (WFPS, NH4 + and NO3 -) regulating the emissions of GHGs (i.e. N2O, carbon dioxide (CO2) and methane (CH4)) and NO can easily be manipulated by drip fertigation without yield penalties. In this study, we tested management options to reduce these emissions in a field experiment with a melon (Cucumis melo L.) crop. Treatments included drip irrigation frequency (weekly/daily) and type of N fertilizer (urea/calcium nitrate) applied by fertigation. Crop yield, environmental parameters, soil mineral N concentrations, N2O, NO, CH4, and CO2 fluxes were measured during the growing season. Fertigation with urea instead of calcium nitrate increased N2O and NO emissions by a factor of 2.4 and 2.9, respectively (P < 0.005). Daily irrigation reduced NO emissions by 42% (P < 0.005) but increased CO2 emissions by 21% (P < 0.05) compared with weekly irrigation. Based on yield-scaled Global Warming Potential as well as NO emission factors, we conclude that weekly fertigation with a NO3 --based fertilizer is the best option to combine agronomic productivity with environmental sustainability. Agricultural soils in semiarid Mediterranean areas are characterized by low organic matter contents and low fertility levels. Application of crop residues and/or manures as amendments is a cost-effective and sustainable alternative to overcome this problem. However, these management practices may induce important changes in the nitrogen oxide emissions from these agroecosystems, with additional impacts on CO2 emissions. In this context, a field experiment was carried out with a barley (Hordeum vulgare L.) crop under Mediterranean conditions to evaluate the effect of combining maize (Zea mays L.) residues and N fertilizer inputs (organic and/or mineral) on these emissions. Crop yield and N uptake, soil mineral N concentrations, dissolved organic carbon (DOC), denitrification capacity, N2O, NO and CO2 fluxes were measured during the growing season. The incorporation of maize stover increased N2O emissions during the experimental period by c. 105 %. Conversely, NO emissions were significantly reduced in the plots amended with crop residues. The partial substitution of urea by pig slurry reduced net N2O emissions by 46 and 39 %, with and without the incorporation of crop residues respectively. Net emissions of NO were reduced 38 and 17 % for the same treatments. Molar DOC:NO3 - ratio was found to be a robust predictor of N2O and NO fluxes. The main effect of the interaction between crop residue and N fertilizer application occurred in the medium term (4-6 month after application), enhancing N2O emissions and decreasing NO emissions as consequence of residue incorporation. The substitution of urea by pig slurry can be considered a good management strategy since N2O and NO emissions were reduced by the use of the organic residue. Grassland ecosystems worldwide provide many important ecosystem services but they also function as a major source of N2O, especially in response to N deposition by grazing animals. In order to explore the role of plants as mediators of these emissions, we tested whether and how N2O emissions are dependent on grass species richness and/or specific grass species composition in the absence and presence of urine deposition. We hypothesized that: 1) N2O emissions relate negatively to plant productivity; 2) four-species mixtures have lower emissions than monocultures (as they are expected to be more productive); 3) emissions are lowest in combinations of species with diverging root morphology and high root biomass; and 4) the identity of the key species that reduce N2O emissions is dependent on urine deposition. We established monocultures and two- and four-species mixtures of common grass species with diverging functional traits: Lolium perenne L. (Lp), Festuca arundinacea Schreb. (Fa), Phleum pratense L. (Php) and Poa trivialis L. (Pt), and quantified N2O emissions for 42 days. We found no relation between plant species richness and N2O emissions. However, N2O emissions were significantly reduced in specific plant species combinations. In the absence of urine, plant communities of Fa+Php acted as a sink for N2O, whereas the monocultures of these species constituted a N2O source. With urine application Lp+Pt plant communities reduced (P < 0.001) N2O emissions by 44% compared to monocultures of Lp. Reductions in N2O emissions by species mixtures could be explained by total biomass productivity and by complementarity in root morphology. Our study shows that plant species composition is a key component underlying N2O emissions from grassland ecosystems. Selection of specific grass species combinations in the context of the expected nitrogen deposition regimes may therefore provide a key management practice for mitigation of N2O emissions.

Analysis of Meshfree Methods for Lagrangian Fluid-Structure Interaction

In this dissertation a new numerical method for solving Fluid-Structure Interaction (FSI) problems in a Lagrangian framework is developed, where solids of different constitutive laws can suffer very large deformations and fluids are considered to be newtonian and incompressible. For that, we first introduce a meshless discretization based on local maximum-entropy interpolants. This allows to discretize a spatial domain with no need of tessellation, avoiding the mesh limitations. Later, the Stokes flow problem is studied. The Galerkin meshless method based on a max-ent scheme for this problem suffers from instabilities, and therefore stabilization techniques are discussed and analyzed. An unconditionally stable method is finally formulated based on a Douglas-Wang stabilization. Then, a Langrangian expression for fluid mechanics is derived. This allows us to establish a common framework for fluid and solid domains, such that interaction can be naturally accounted. The resulting equations are also in the need of stabilization, what is corrected with an analogous technique as for the Stokes problem. The fully Lagrangian framework for fluid/solid interaction is completed with simple point-to-point and point-to-surface contact algorithms. The method is finally validated, and some numerical examples show the potential scope of applications.

Human-robot interaction for telemanipulation in large workspaces

Independientemente de la existencia de técnicas altamente sofisticadas y capacidades de cómputo cada vez más elevadas, los problemas asociados a los robots que interactúan con entornos no estructurados siguen siendo un desafío abierto en robótica. A pesar de los grandes avances de los sistemas robóticos autónomos, hay algunas situaciones en las que una persona en el bucle sigue siendo necesaria. Ejemplos de esto son, tareas en entornos de fusión nuclear, misiones espaciales, operaciones submarinas y cirugía robótica. Esta necesidad se debe a que las tecnologías actuales no pueden realizar de forma fiable y autónoma cualquier tipo de tarea. Esta tesis presenta métodos para la teleoperación de robots abarcando distintos niveles de abstracción que van desde el control supervisado, en el que un operador da instrucciones de alto nivel en la forma de acciones, hasta el control bilateral, donde los comandos toman la forma de señales de control de bajo nivel. En primer lugar, se presenta un enfoque para llevar a cabo la teleoperación supervisada de robots humanoides. El objetivo es controlar robots terrestres capaces de ejecutar tareas complejas en entornos de búsqueda y rescate utilizando enlaces de comunicación limitados. Esta propuesta incorpora comportamientos autónomos que el operador puede utilizar para realizar tareas de navegación y manipulación mientras se permite cubrir grandes áreas de entornos remotos diseñados para el acceso de personas. Los resultados experimentales demuestran la eficacia de los métodos propuestos. En segundo lugar, se investiga el uso de dispositivos rentables para telemanipulación guiada. Se presenta una aplicación que involucra un robot humanoide bimanual y un traje de captura de movimiento basado en sensores inerciales. En esta aplicación, se estudian las capacidades de adaptación introducidas por el factor humano y cómo estas pueden compensar la falta de sistemas robóticos de alta precisión. Este trabajo es el resultado de una colaboración entre investigadores del Biorobotics Laboratory de la Universidad de Harvard y el Centro de Automática y Robótica UPM-CSIC. En tercer lugar, se presenta un nuevo controlador háptico que combina velocidad y posición. Este controlador bilateral híbrido hace frente a los problemas relacionados con la teleoperación de un robot esclavo con un gran espacio de trabajo usando un dispositivo háptico pequeño como maestro. Se pueden cubrir amplias áreas de trabajo al cambiar automáticamente entre los modos de control de velocidad y posición. Este controlador háptico es ideal para sistemas maestro-esclavo con cinemáticas diferentes, donde los comandos se transmiten en el espacio de la tarea del entorno remoto. El método es validado para realizar telemanipulación hábil de objetos con un robot industrial. Por último, se introducen dos contribuciones en el campo de la manipulación robótica. Por un lado, se presenta un nuevo algoritmo de cinemática inversa, llamado método iterativo de desacoplamiento cinemático. Este método se ha desarrollado para resolver el problema cinemático inverso de un tipo de robot de seis grados de libertad donde una solución cerrada no está disponible. La eficacia del método se compara con métodos numéricos convencionales. Además, se ha diseñado una taxonomía robusta de agarres que permite controlar diferentes manos robóticas utilizando una correspondencia, basada en gestos, entre los espacios de trabajo de la mano humana y de la mano robótica. El gesto de la mano humana se identifica mediante la lectura de los movimientos relativos del índice, el pulgar y el dedo medio del usuario durante las primeras etapas del agarre. ABSTRACT Regardless of the availability of highly sophisticated techniques and ever increasing computing capabilities, the problems associated with robots interacting with unstructured environments remains an open challenge. Despite great advances in autonomous robotics, there are some situations where a humanin- the-loop is still required, such as, nuclear, space, subsea and robotic surgery operations. This is because the current technologies cannot reliably perform all kinds of task autonomously. This thesis presents methods for robot teleoperation strategies at different levels of abstraction ranging from supervisory control, where the operator gives high-level task actions, to bilateral teleoperation, where the commands take the form of low-level control inputs. These strategies contribute to improve the current human-robot interfaces specially in the case of slave robots deployed at large workspaces. First, an approach to perform supervisory teleoperation of humanoid robots is presented. The goal is to control ground robots capable of executing complex tasks in disaster relief environments under constrained communication links. This proposal incorporates autonomous behaviors that the operator can use to perform navigation and manipulation tasks which allow covering large human engineered areas of the remote environment. The experimental results demonstrate the efficiency of the proposed methods. Second, the use of cost-effective devices for guided telemanipulation is investigated. A case study involving a bimanual humanoid robot and an Inertial Measurement Unit (IMU) Motion Capture (MoCap) suit is introduced. Herein, it is corroborated how the adaptation capabilities offered by the human-in-the-loop factor can compensate for the lack of high-precision robotic systems. This work is the result of collaboration between researchers from the Harvard Biorobotics Laboratory and the Centre for Automation and Robotics UPM-CSIC. Thirdly, a new haptic rate-position controller is presented. This hybrid bilateral controller copes with the problems related to the teleoperation of a slave robot with large workspace using a small haptic device as master. Large workspaces can be covered by automatically switching between rate and position control modes. This haptic controller is ideal to couple kinematic dissimilar master-slave systems where the commands are transmitted in the task space of the remote environment. The method is validated to perform dexterous telemanipulation of objects with a robotic manipulator. Finally, two contributions for robotic manipulation are introduced. First, a new algorithm, the Iterative Kinematic Decoupling method, is presented. It is a numeric method developed to solve the Inverse Kinematics (IK) problem of a type of six-DoF robotic arms where a close-form solution is not available. The effectiveness of this IK method is compared against conventional numerical methods. Second, a robust grasp mapping has been conceived. It allows to control a wide range of different robotic hands using a gesture based correspondence between the human hand space and the robotic hand space. The human hand gesture is identified by reading the relative movements of the index, thumb and middle fingers of the user during the early stages of grasping.

Effectiveness for detecting faults within and outside the scope of testing techniques: an independent replication

The verification and validation activity plays a fundamental role in improving software quality. Determining which the most effective techniques for carrying out this activity are has been an aspiration of experimental software engineering researchers for years. This paper reports a controlled experiment evaluating the effectiveness of two unit testing techniques (the functional testing technique known as equivalence partitioning (EP) and the control-flow structural testing technique known as branch testing (BT)). This experiment is a literal replication of Juristo et al. (2013). Both experiments serve the purpose of determining whether the effectiveness of BT and EP varies depending on whether or not the faults are visible for the technique (InScope or OutScope, respectively). We have used the materials, design and procedures of the original experiment, but in order to adapt the experiment to the context we have: (1) reduced the number of studied techniques from 3 to 2; (2) assigned subjects to experimental groups by means of stratified randomization to balance the influence of programming experience; (3) localized the experimental materials and (4) adapted the training duration. We ran the replication at the Escuela Polite?cnica del Eje?rcito Sede Latacunga (ESPEL) as part of a software verification & validation course. The experimental subjects were 23 master?s degree students. EP is more effective than BT at detecting InScope faults. The session/program and group variables are found to have significant effects. BT is more effective than EP at detecting OutScope faults. The session/program and group variables have no effect in this case. The results of the replication and the original experiment are similar with respect to testing techniques. There are some inconsistencies with respect to the group factor. They can be explained by small sample effects. The results for the session/program factor are inconsistent for InScope faults. We believe that these differences are due to a combination of the fatigue effect and a technique x program interaction. Although we were able to reproduce the main effects, the changes to the design of the original experiment make it impossible to identify the causes of the discrepancies for sure. We believe that further replications closely resembling the original experiment should be conducted to improve our understanding of the phenomena under study.

Polymer interaction with macroscopic carbon nanotube fibres and fabrication of nanostructured composites

El ensamblado de nanotubos de carbono (CNT) como una fibra macroscópica en la cual están orientados preferentemente paralelos entre sí y al eje de la fibra, ha dado como resultado un nuevo tipo de fibra de altas prestaciones derivadas de la explotación eficiente de las propiedades axiales de los CNTs, y que tiene un gran número de aplicaciones potenciales. Fibras continuas de CNTs se produjeron en el Instituto IMDEA Materiales mediante el proceso de hilado directo durante la reacción de síntesis por deposición química de vapores. Uno de los objetivos de esta tesis es el estudio de la estructura de estas fibras mediante técnicas del estado del arte de difracción de rayos X de sincrotrón y la elaboración de un modelo estructural de dicho material. Mediciones texturales de adsorción de gases, análisis de micrografías de electrones y dispersión de rayos X de ángulo alto y bajo (WAXS/SAXS) indican que el material tiene una estructura mesoporosa con una distribución de tamaño de poros ancha derivada del amplio rango de separaciones entre manojos de CNTs, así como una superficie específica de 170m2/g. Los valores de dimensión fractal obtenidos mediante SAXS y análisis Barrett-Joyner-Halenda (BJH) de mediciones texturales coinciden en 2.4 y 2.5, respectivamente, resaltando el carácter de red de la estructura de dichas fibras. La estructura mesoporosa y tipo hilo de las fibra de CNT es accesible a la infiltración de moléculas externas (líquidos o polímeros). En este trabajo se estudian los cambios en la estructura multiescala de las fibras de CNTs al interactuar con líquidos y polímeros. Los efectos de la densificación en la estructura de fibras secas de CNT son estudiados mediante WAXS/SAXS. El tratamiento de densificación junta los manojos de la fibra (los poros disminuyen de tamaño), resultando en un incremento de la densidad de la fibra. Sin embargo, los dominios estructurales correspondientes a la transferencia de esfuerzo mecánica y carga eléctrica en los nanotubos no son afectados durante este proceso de densificación; como consecuencia no se produce un efecto sustancial en las propiedades mecánicas y eléctricas. Mediciones de SAXS and fibra de CNT antes y después de infiltración de líquidos confirman la penetración de una gran cantidad de líquidos que llena los poros internos de la fibra pero no se intercalan entre capas de nanotubos adyacentes. La infiltración de cadenas poliméricas de bajo peso molecular tiende a expandir los manojos en la fibra e incrementar el ángulo de apertura de los poros. Los resultados de SAXS indican que la estructura interna de la fibra en términos de la organización de las capas de tubos y su orientación no es afectada cuando las muestras consisten en fibras infiltradas con polímeros de alto peso molecular. La cristalización de varios polímeros semicristalinos es acelerada por la presencia de fibras de CNTs alineados y produce el crecimiento de una capa transcristalina normal a la superficie de la fibra. Esto es observado directamente mediante microscopía óptica polarizada, y detectado mediante calorimetría DSC. Las lamelas en la capa transcristalina tienen orientación de la cadena polimérica paralela a la fibra y por lo tanto a los nanotubos, de acuerdo con los patrones de WAXS. Esta orientación preferencial se sugiere como parte de la fuerza impulsora en la nucleación. La nucleación del dominio cristalino polimérico en la superficie de los CNT no es epitaxial. Ocurre sin haber correspondencia entre las estructuras cristalinas del polímero y los nanotubos. Estas observaciones contribuyen a la compresión del fenómeno de nucleación en CNTs y otros nanocarbonos, y sientan las bases para el desarrollo de composites poliméricos de gran escala basados en fibra larga de CNTs alineados. ABSTRACT The assembly of carbon nanotubes into a macroscopic fibre material where they are preferentially aligned parallel to each other and to the fibre axis has resulted in a new class of high-performance fibres, which efficiently exploits the axial properties of the building blocks and has numerous applications. Long, continuous CNT fibres were produced in IMDEA Materials Institute by direct fibre spinning from a chemical vapour deposition reaction. These fibres have a complex hierarchical structure covering multiple length scales. One objective of this thesis is to reveal this structure by means of state-of-the-art techniques such as synchrotron X-ray diffraction, and to build a model to link the fibre structural elements. Texture and gas absorption measurements, using electron microscopy, wide angle and small angle X-ray scattering (WAXS/SAXS), and pore size distribution analysis by Barrett-Joyner-Halenda (BJH), indicate that the material has a mesoporous structure with a wide pore size distribution arising from the range of fibre bundle separation, and a high surface area _170m2/g. Fractal dimension values of 2.4_2.5 obtained from the SAXS and BJH measurements highlight the network structure of the fibre. Mesoporous and yarn-like structure of CNT fibres make them accessible to the infiltration of foreign molecules (liquid or polymer). This work studies multiscale structural changes when CNT fibres interact with liquids and polymers. The effects of densification on the structure of dry CNT fibres were measured by WAXS/SAXS. The densification treatment brings the fibre bundles closer (pores become smaller), leading to an increase in fibre density. However, structural domains made of the load and charge carrying nanotubes are not affected; consequently, it has no substantial effect on mechanical and electrical properties. SAXS measurements on the CNT fibres before and after liquid infiltration imply that most liquids are able to fill the internal pores but not to intercalate between nanotubes. Successful infiltration of low molecular weight polymer chains tends to expand the fibre bundles and increases the pore-opening angle. SAXS results indicate that the inner structure of the fibre, in terms of the nanotube layer arrangement and the fibre alignment, are not largely affected when infiltrated with polymers of relatively high molecular weight. The crystallisation of a variety of semicrystalline polymers is accelerated by the presence of aligned fibres of CNTs and results in the growth of a transcrystalline layer perpendicular to the fibre surface. This can be observed directly under polarised optical microscope, and detected by the exothermic peaks during differential scanning calorimetry. The discussion on the driving forces for the enhanced nucleation points out the preferential chain orientation of polymer lamella with the chain axis parallel to the fibre and thus to the nanotubes, which is confirmed by two-dimensional WAXS patterns. A non-epitaxial polymer crystal growth habit at the CNT-polymer interface is proposed, which is independent of lattice matching between the polymer and nanotubes. These findings contribute to the discussion on polymer nucleation on CNTs and other nanocarbons, and their implication for the development of large polymer composites based on long and aligned fibres of CNTs.

Context modelling for natural Human Computer Interaction applications in e-health

The conception of IoT (Internet of Things) is accepted as the future tendency of Internet among academia and industry. It will enable people and things to be connected at anytime and anyplace, with anything and anyone. IoT has been proposed to be applied into many areas such as Healthcare, Transportation，Logistics, and Smart environment etc. However, this thesis emphasizes on the home healthcare area as it is the potential healthcare model to solve many problems such as the limited medical resources, the increasing demands for healthcare from elderly and chronic patients which the traditional model is not capable of. A remarkable change in IoT in semantic oriented vision is that vast sensors or devices are involved which could generate enormous data. Methods to manage the data including acquiring, interpreting, processing and storing data need to be implemented. Apart from this, other abilities that IoT is not capable of are concluded, namely, interoperation, context awareness and security & privacy. Context awareness is an emerging technology to manage and take advantage of context to enable any type of system to provide personalized services. The aim of this thesis is to explore ways to facilitate context awareness in IoT. In order to realize this objective, a preliminary research is carried out in this thesis. The most basic premise to realize context awareness is to collect, model, understand, reason and make use of context. A complete literature review for the existing context modelling and context reasoning techniques is conducted. The conclusion is that the ontology-based context modelling and ontology-based context reasoning are the most promising and efficient techniques to manage context. In order to fuse ontology into IoT, a specific ontology-based context awareness framework is proposed for IoT applications. In general, the framework is composed of eight components which are hardware, UI (User Interface), Context modelling, Context fusion, Context reasoning, Context repository, Security unit and Context dissemination. Moreover, on the basis of TOVE (Toronto Virtual Enterprise), a formal ontology developing methodology is proposed and illustrated which consists of four stages: Specification & Conceptualization, Competency Formulation, Implementation and Validation & Documentation. In addition, a home healthcare scenario is elaborated by listing its well-defined functionalities. Aiming at representing this specific scenario, the proposed ontology developing methodology is applied and the ontology-based model is developed in a free and open-source ontology editor called Protégé. Finally, the accuracy and completeness of the proposed ontology are validated to show that this proposed ontology is able to accurately represent the scenario of interest.

Development of a hand-gesture recognition system for human-computer interaction

The aim of this Master Thesis is the analysis, design and development of a robust and reliable Human-Computer Interaction interface, based on visual hand-gesture recognition. The implementation of the required functions is oriented to the simulation of a classical hardware interaction device: the mouse, by recognizing a specific hand-gesture vocabulary in color video sequences. For this purpose, a prototype of a hand-gesture recognition system has been designed and implemented, which is composed of three stages: detection, tracking and recognition. This system is based on machine learning methods and pattern recognition techniques, which have been integrated together with other image processing approaches to get a high recognition accuracy and a low computational cost. Regarding pattern recongition techniques, several algorithms and strategies have been designed and implemented, which are applicable to color images and video sequences. The design of these algorithms has the purpose of extracting spatial and spatio-temporal features from static and dynamic hand gestures, in order to identify them in a robust and reliable way. Finally, a visual database containing the necessary vocabulary of gestures for interacting with the computer has been created.

The oculomotor system as a model for the study of neuronal interaction processes

Identified neurons that control eye movements offer an excellent experimental target for the study of Information coding and neuronal interaction processes wíthin the central nervous system. Here are presented some prelimínary results of the motoneuron behaviour during steady eye fíxation, obtained by regressíon and analysis of variance techniques. A flexible information system intended for the systematic acquisitíon and analysis of simultaneous records of neuronal activity and both eyes angular position in a great amount of cells, oriented to the defínition of mathematical models, is also briefly outlíned.

Interaction of the poliovirus receptor with poliovirus

The structure of the extracellular, three-domain poliovirus receptor (CD155) complexed with poliovirus (serotype 1) has been determined to 22-Å resolution by means of cryo-electron microscopy and three-dimensional image-reconstruction techniques. Density corresponding to the receptor was isolated in a difference electron density map and fitted with known structures, homologous to those of the three individual CD155 Ig-like domains. The fit was confirmed by the location of carbohydrate moieties in the CD155 glycoprotein, the conserved properties of elbow angles in the structures of cell surface molecules with Ig-like folds, and the concordance with prior results of CD155 and poliovirus mutagenesis. CD155 binds in the poliovirus “canyon” and has a footprint similar to that of the intercellular adhesion molecule-1 receptor on human rhinoviruses. However, the orientation of the long, slender CD155 molecule relative to the poliovirus surface is quite different from the orientation of intercellular adhesion molecule-1 on rhinoviruses. In addition, the residues that provide specificity of recognition differ for the two receptors. The principal feature of receptor binding common to these two picornaviruses is the site in the canyon at which binding occurs. This site may be a trigger for initiation of the subsequent uncoating step required for viral infection.

Study of interaction between Si(O,C) nanowires and the biological system

Nanomedicine is a new branch of medicine, based on the potentiality and intrinsic properties of nanomaterials. Indeed, the nanomaterials ( i.e. the materials with nano and under micron size) can be suitable to different applications in biomedicine. The nanostructures can be used by taking advantage of their properties (for example superparamagnetic nanoparticles) or functionalized to deliver the drug in a specific target, thanks the ability to cross biological barriers. The size and the shape of 1D-nanostructures (nanotubes and nanowires) have an important role on the cell fate: their morphology plays a key role on the interaction between nanostructure and the biological system. For this reason the 1D nanostructure are interesting for their ability to mime the biological system. An implantable material or device must therefore integrate with the surrounding extracellular matrix (ECM), a complex network of proteins with structural and signaling properties. Innovative techniques allow the generation of complex surface patterns that can resemble the structure of the ECM, such as 1D nanostructures. NWs based on cubic silicon carbide (3C-SiC), either bare (3C-SiC NWs) or surrounded by an amorphous shell (3C-SiC/SiO2 core/shell NWs), and silicon oxycarbide nanowires (SiOxCy NWs) can meet the chemical, mechanical and electrical requirements for tissue engineering and have a strong potential to pave the way for the development of a novel generation of implantable nano-devices. Silicon oxycarbide shows promising physical and chemical properties as elastic modulus, bending strength and hardness, chemical durability superior to conventional silicate glasses in aggressive environments and high temperature stability up to 1300 °C. Moreover, it can easily be engineered through functionalization and decoration with macro-molecules and nanoparticles. Silicon carbide has been extensively studied for applications in harsh conditions, as chemical environment, high electric field and high and low temperature, owing to its high hardness, high thermal conductivity, chemical inertness and high electron mobility. Also, its cubic polytype (3C) is highly biocompatible and hemocompatible, and some prototypes of biomedical applications and biomedical devices have been already realized starting from 3C-SiC thin films. Cubic SiC-based NWs can be used as a biomimetic biomaterial, providing a robust and novel biocompatible biological interface . We cultured in vitro A549 human lung adenocarcinoma epithelial cells and L929 murine fibroblast cells over core/shell SiC/SiO2, SiOxCy and bare 3C-SiC nanowire platforms, and analysed the cytotoxicity, by indirect and direct contact tests, the cell adhesion, and the cell proliferation. These studies showed that all the nanowires are biocompatible according to ISO 10993 standards. We evaluated the blood compatibility through the interaction of the nanowires with platelet rich plasma. The adhesion and activation of platelets on the nanowire bundles, assessed via SEM imaging and soluble P-selectin quantification, indicated that a higher platelet activation is induced by the core/shell structures compared to the bare ones. Further, platelet activation is higher with 3C-SiC/SiO2 NWs and SiOxCyNWs, which therefore appear suitable in view of possible tissue regeneration. On the contrary, bare 3C-SiC NWs show a lower platelet activation and are therefore promising in view of implantable bioelectronics devices, as cardiovascular implantable devices. The NWs properties are suitable to allow the design of a novel subretinal Micro Device (MD). This devices is based on Si NWs and PEDOT:PSS, though the well know principle of the hybrid ordered bulk heterojunction (OBHJ). The aim is to develop a device based on a well-established photovoltaic technology and to adapt this know-how to the prosthetic field. The hybrid OBHJ allows to form a radial p–n junction on a nanowire/organic structure. In addition, the nanowires increase the light absorption by means of light scattering effects: a nanowires based p-n junction increases the light absorption up to the 80%, as previously demonstrated, overcoming the Shockley-Queisser limit of 30 % of a bulk p-n junction. Another interesting employment of these NWs is to design of a SiC based epicardial-interacting patch based on teflon that include SiC nanowires. . Such contact patch can bridge the electric conduction across the cardiac infarct as nanowires can ‘sense’ the direction of the wavefront propagation on the survival cardiac tissue and transmit it to the downstream surivived regions without discontinuity. The SiC NWs are tested in terms of toxicology, biocompatibility and conductance among cardiomyocytes and myofibroblasts.

On the development of advanced techniques for mixed-elastohydrodynamic lubrification modelling of journal and sliding bearing systems.

The present thesis is focused on the development of a thorough mathematical modelling and computational solution framework aimed at the numerical simulation of journal and sliding bearing systems operating under a wide range of lubrication regimes (mixed, elastohydrodynamic and full film lubrication regimes) and working conditions (static, quasi-static and transient conditions). The fluid flow effects have been considered in terms of the Isothermal Generalized Equation of the Mechanics of the Viscous Thin Films (Reynolds equation), along with the massconserving p-Ø Elrod-Adams cavitation model that accordingly ensures the so-called JFO complementary boundary conditions for fluid film rupture. The variation of the lubricant rheological properties due to the viscous-pressure (Barus and Roelands equations), viscous-shear-thinning (Eyring and Carreau-Yasuda equations) and density-pressure (Dowson-Higginson equation) relationships have also been taken into account in the overall modelling. Generic models have been derived for the aforementioned bearing components in order to enable their applications in general multibody dynamic systems (MDS), and by including the effects of angular misalignments, superficial geometric defects (form/waviness deviations, EHL deformations, etc.) and axial motion. The bearing exibility (conformal EHL) has been incorporated by means of FEM model reduction (or condensation) techniques. The macroscopic in fluence of the mixedlubrication phenomena have been included into the modelling by the stochastic Patir and Cheng average ow model and the Greenwood-Williamson/Greenwood-Tripp formulations for rough contacts. Furthermore, a deterministic mixed-lubrication model with inter-asperity cavitation has also been proposed for full-scale simulations in the microscopic (roughness) level. According to the extensive mathematical modelling background established, three significant contributions have been accomplished. Firstly, a general numerical solution for the Reynolds lubrication equation with the mass-conserving p - Ø cavitation model has been developed based on the hybridtype Element-Based Finite Volume Method (EbFVM). This new solution scheme allows solving lubrication problems with complex geometries to be discretized by unstructured grids. The numerical method was validated in agreement with several example cases from the literature, and further used in numerical experiments to explore its exibility in coping with irregular meshes for reducing the number of nodes required in the solution of textured sliding bearings. Secondly, novel robust partitioned techniques, namely: Fixed Point Gauss-Seidel Method (PGMF), Point Gauss-Seidel Method with Aitken Acceleration (PGMA) and Interface Quasi-Newton Method with Inverse Jacobian from Least-Squares approximation (IQN-ILS), commonly adopted for solving uid-structure interaction problems have been introduced in the context of tribological simulations, particularly for the coupled calculation of dynamic conformal EHL contacts. The performance of such partitioned methods was evaluated according to simulations of dynamically loaded connecting-rod big-end bearings of both heavy-duty and high-speed engines. Finally, the proposed deterministic mixed-lubrication modelling was applied to investigate the in fluence of the cylinder liner wear after a 100h dynamometer engine test on the hydrodynamic pressure generation and friction of Twin-Land Oil Control Rings.

Augmented and Virtual Reality techniques for footwear

The use of 3D imaging techniques has been early adopted in the footwear industry. In particular, 3D imaging could be used to aid commerce and improve the quality and sales of shoes. Footwear customization is an added value aimed not only to improve product quality, but also consumer comfort. Moreover, customisation implies a new business model that avoids the competition of mass production coming from new manufacturers settled mainly in Asian countries. However, footwear customisation implies a significant effort at different levels. In manufacturing, rapid and virtual prototyping is required; indeed the prototype is intended to become the final product. The whole design procedure must be validated using exclusively virtual techniques to ensure the feasibility of this process, since physical prototypes should be avoided. With regard to commerce, it would be desirable for the consumer to choose any model of shoes from a large 3D database and be able to try them on looking at a magic mirror. This would probably reduce costs and increase sales, since shops would not require storing every shoe model and the process of trying several models on would be easier and faster for the consumer. In this paper, new advances in 3D techniques coming from experience in cinema, TV and games are successfully applied to footwear. Firstly, the characteristics of a high-quality stereoscopic vision system for footwear are presented. Secondly, a system for the interaction with virtual footwear models based on 3D gloves is detailed. Finally, an augmented reality system (magic mirror) is presented, which is implemented with low-cost computational elements that allow a hypothetical customer to check in real time the goodness of a given virtual footwear model from an aesthetical point of view.