High fidelity simulations of failure in fiber-reinforced composites

Los ensayos virtuales de materiales compuestos han aparecido como un nuevo concepto dentro de la industria aeroespacial, y disponen de un vasto potencial para reducir los enormes costes de certificación y desarrollo asociados con las tediosas campañas experimentales, que incluyen un gran número de paneles, subcomponentes y componentes. El objetivo de los ensayos virtuales es sustituir algunos ensayos por simulaciones computacionales con alta fidelidad. Esta tesis es una contribución a la aproximación multiescala desarrollada en el Instituto IMDEA Materiales para predecir el comportamiento mecánico de un laminado de material compuesto dadas las propiedades de la lámina y la intercara. La mecánica de daño continuo (CDM) formula el daño intralaminar a nivel constitutivo de material. El modelo de daño intralaminar se combina con elementos cohesivos para representar daño interlaminar. Se desarrolló e implementó un modelo de daño continuo, y se aplicó a configuraciones simples de ensayos en laminados: impactos de baja y alta velocidad, ensayos de tracción, tests a cortadura. El análisis del método y la correlación con experimentos sugiere que los métodos son razonablemente adecuados para los test de impacto, pero insuficientes para el resto de ensayos. Para superar estas limitaciones de CDM, se ha mejorado la aproximación discreta de elementos finitos enriqueciendo la cinemática para incluir discontinuidades embebidas: el método extendido de los elementos finitos (X-FEM). Se adaptó X-FEM para un esquema explícito de integración temporal. El método es capaz de representar cualitativamente los mecanismos de fallo detallados en laminados. Sin embargo, los resultados muestran inconsistencias en la formulación que producen resultados cuantitativos erróneos. Por último, se ha revisado el método tradicional de X-FEM, y se ha desarrollado un nuevo método para superar sus limitaciones: el método cohesivo X-FEM estable. Las propiedades del nuevo método se estudiaron en detalle, y se concluyó que el método es robusto para implementación en códigos explícitos dinámicos escalables, resultando una nueva herramienta útil para la simulación de daño en composites. Virtual testing of composite materials has emerged as a new concept within the aerospace industry. It presents a very large potential to reduce the large certification costs and the long development times associated with the experimental campaigns, involving the testing of a large number of panels, sub-components and components. The aim of virtual testing is to replace some experimental tests by high-fidelity numerical simulations. This work is a contribution to the multiscale approach developed in Institute IMDEA Materials to predict the mechanical behavior of a composite laminate from the properties of the ply and the interply. Continuum Damage Mechanics (CDM) formulates intraply damage at the the material constitutive level. Intraply CDM is combined with cohesive elements to model interply damage. A CDM model was developed, implemented, and applied to simple mechanical tests of laminates: low and high velocity impact, tension of coupons, and shear deformation. The analysis of the results and the comparison with experiments indicated that the performance was reasonably good for the impact tests, but insuficient in the other cases. To overcome the limitations of CDM, the kinematics of the discrete finite element approximation was enhanced to include mesh embedded discontinuities, the eXtended Finite Element Method (X-FEM). The X-FEM was adapted to an explicit time integration scheme and was able to reproduce qualitatively the physical failure mechanisms in a composite laminate. However, the results revealed an inconsistency in the formulation that leads to erroneous quantitative results. Finally, the traditional X-FEM was reviewed, and a new method was developed to overcome its limitations, the stable cohesive X-FEM. The properties of the new method were studied in detail, and it was demonstrated that the new method was robust and can be implemented in a explicit finite element formulation, providing a new tool for damage simulation in composite materials.

AquaData and AquaGIS: Two computer utilities for temporal and spatial simulations of water-limited yield with AquaCrop.

The crop simulation model AquaCrop, recently developed by FAO can be used for a wide range of purposes. However, in its present form, its use over large areas or for applications that require a large number of simulations runs (e.g., long-term analysis), is not practical without developing software to facilitate such applications. Two tools for managing the inputs and outputs of AquaCrop, named AquaData and AquaGIS, have been developed for this purpose and are presented here. Both software utilities have been programmed in Delphi v. 5 and in addition, AquaGIS requires the Geographic Information System (GIS) programming tool MapObjects. These utilities allow the efficient management of input and output files, along with a GIS module to develop spatial analysis and effect spatial visualization of the results, facilitating knowledge dissemination. A sample of application of the utilities is given here, as an AquaCrop simulation analysis of impact of climate change on wheat yield in Southern Spain, which requires extensive input data preparation and output processing. The use of AquaCrop without the two utilities would have required approximately 1000 h of work, while the utilization of AquaData and AquaGIS reduced that time by more than 99%. Furthermore, the use of GIS, made it possible to perform a spatial analysis of the results, thus providing a new option to extend the use of the AquaCrop model to scales requiring spatial and temporal analyses.

Land cover dynamics and climate change implications on water resources in South Pacific Costa Rica

Water is fundamental to human life and the availability of freshwater is often a constraint on human welfare and economic development. Consequently, the potential effects of global changes on hydrology and water resources are considered among the most severe and vital ones. Water scarcity is one of the main problems in the rural communities of Central America, as a result of an important degradation of catchment areas and the over-exploitation of aquifers. The present Thesis is focused on two critical aspects of global changes over water resources: (1) the potential effects of climate change on water quantity and (2) the impacts of land cover and land use changes on the hydrological processes and water cycle. Costa Rica is among the few developing countries that have recently achieved a land use transition with a net increase in forest cover. Osa Region in South Pacific Costa Rica is an appealing study site to assess water supply management plans and to measure the effects of deforestation, forest transitions and climate change projections reported in the region. Rural Community Water Supply systems (ASADAS) in Osa are dealing with an increasing demand of freshwater due to the growing population and the change in the way of life in the rural livelihoods. Land cover mosaics which have resulted from the above mentioned processes are characterized by the abandonment of marginal farmland with the spread over these former grasslands of high return crops and the expansion of secondary forests due to reforestation initiatives. These land use changes have a significant impact on runoff generation in priority water-supply catchments in the humid tropics, as evidenced by the analysis of the Tinoco Experimental Catchment in the Southern Pacific area of Costa Rica. The monitoring system assesses the effects of the different land uses on the runoff responses and on the general water cycle of the basin. Runoff responses at plot scale are analyzed for secondary forests, oil palm plantations, forest plantations and grasslands. The Oil palm plantation plot presented the highest runoff coefficient (mean RC=32.6%), twice that measured under grasslands (mean RC=15.3%) and 20-fold greater than in secondary forest (mean RC=1.7%). A Thornthwaite-type water balance is proposed to assess the impact of land cover and climate change scenarios over water availability for rural communities in Osa Region. Climate change projections were obtained by the downscaling of BCM2, CNCM3 and ECHAM5 models. Precipitation and temperature were averaged and conveyed by the A1B, A2 and B1 IPCC climate scenario for 2030, 2060 and 2080. Precipitation simulations exhibit a positive increase during the dry season for the three scenarios and a decrease during the rainy season, with the highest magnitude (up to 25%) by the end of the 21st century under scenario B1. Monthly mean temperature simulations increase for the three scenarios throughout the year with a maximum increase during the dry season of 5% under A1B and A2 scenarios and 4% under B1 scenario. The Thornthwaite-type Water Balance model indicates important decreases of water surplus for the three climate scenarios during the rainy season, with a maximum decrease on May, which under A1B scenario drop up to 20%, under A2 up to 40% and under B1 scenario drop up to almost 60%. Land cover scenarios were created taking into account current land cover dynamics of the region. Land cover scenario 1 projects a deforestation situation, with forests decreasing up to 15% due to urbanization of the upper catchment areas; land cover scenario 2 projects a forest recovery situation where forested areas increase due to grassland abandonment on areas with more than 30% of slope. Deforestation scenario projects an annual water surplus decrease of 15% while the reforestation scenario projects a water surplus increase of almost 25%. This water balance analysis indicates that climate scenarios are equal contributors as land cover scenarios to future water resource estimations.

Direct Vlasov simulations of electron-attracting cylindrical Langmuir probes in flowing plasmas

Current collection by positively polarized cylindrical Langmuir probes immersed in flowing plasmas is analyzed using a non-stationary direct Vlasov-Poisson code. A detailed description of plasma density spatial structure as a function of the probe-to-plasma relative velocity U is presented. Within the considered parametric domain, the well-known electron density maximum close to the probe is weakly affected by U. However, in the probe wake side, the electron density minimum becomes deeper as U increases and a rarified plasma region appears. Sheath radius is larger at the wake than at the front side. Electron and ion distribution functions show specific features that are the signature of probe motion. In particular, the ion distribution function at the probe front side exhibits a filament with positive radial velocity. It corresponds to a population of rammed ions that were reflected by the electric field close to the positively biased probe. Numerical simulations reveal that two populations of trapped electrons exist: one orbiting around the probe and the other with trajectories confined at the probe front side. The latter helps to neutralize the reflected ions, thus explaining a paradox in past probe theory.

A study on the inclusion of forest canopy morphology data in numerical simulations for the purpose of wind resource assessment

A series of numerical simulations of the flow over a forest stand have been conducted using two different turbulence closure models along with various levels of canopy morphology data. Simulations have been validated against Stereoscopic Particle Image Velocimetry measurements from a wind tunnel study using one hundred architectural model trees, the porosities of which have been assessed using a photographic technique. It has been found that an accurate assessment of the porosity of the canopy, and specifically the variability with height, improves simulation quality regardless of the turbulence closure model used or the level of canopy geometry included. The observed flow field and recovery of the wake is in line with characteristic canopy flows published in the literature and it was found that the shear stress transport turbulence model was best able to capture this detail numerically.

Modified Gutenberg-Richter coefficient for damage evaluation in reinforced concrete structures subjected to seismic simulations on a shaking table

This paper presents analysis and discussion of the b- and ib-values calculated from the acoustic emission (AE) signals recorded during dynamic shake-table tests conducted on a reinforced concrete (RC) frame subjected to several uniaxial seismic simulations of increasing intensity until collapse. The intensity of shaking was controlled by the peak acceleration applied to the shake-table in each seismic simulation, and it ranged from 0.08 to 0.47 times the acceleration of gravity. The numerous spurious signals not related to concrete damage that inevitably contaminate AE measurements obtained from complex dynamic shake-table tests were properly filtered with an RMS filter and the use of guard sensors. Comparing the b- and ib-values calculated through the tests with the actual level of macro-cracking and damage observed during testing, it was concluded that the limit value of 0.05 proposed in previous research to determine the onset of macro-cracks should be revised in the case of earthquake-type dynamic loading. Finally, the b- and ibvalues were compared with the damage endured by the RC frame evaluated both visually and quantitatively in terms of the inter-story drift index.

Multiscale modeling of the plastic behaviour in single crystal tungsten: from atomistic to crystal plasticity simulations

En una planta de fusión, los materiales en contacto con el plasma así como los materiales de primera pared experimentan condiciones particularmente hostiles al estar expuestos a altos flujos de partículas, neutrones y grandes cargas térmicas. Como consecuencia de estas diferentes y complejas condiciones de trabajo, el estudio, desarrollo y diseño de estos materiales es uno de los más importantes retos que ha surgido en los últimos años para la comunidad científica en el campo de los materiales y la energía. Debido a su baja tasa de erosión, alta resistencia al sputtering, alta conductividad térmica, muy alto punto de fusión y baja retención de tritio, el tungsteno (wolframio) es un importante candidato como material de primera pared y como posible material estructural avanzado en fusión por confinamiento magnético e inercial. Sin embargo, el tiempo de vida del tungsteno viene controlado por diversos factores como son su respuesta termo-mecánica en la superficie, la posibilidad de fusión y el fallo por acumulación de helio. Es por ello que el tiempo de vida limitado por la respuesta mecánica del tungsteno (W), y en particular su fragilidad, sean dos importantes aspectos que tienes que ser investigados. El comportamiento plástico en materiales refractarios con estructura cristalina cúbica centrada en las caras (bcc) como el tungsteno está gobernado por las dislocaciones de tipo tornillo a escala atómica y por conjuntos e interacciones de dislocaciones a escalas más grandes. El modelado de este complejo comportamiento requiere la aplicación de métodos capaces de resolver de forma rigurosa cada una de las escalas. El trabajo que se presenta en esta tesis propone un modelado multiescala que es capaz de dar respuestas ingenieriles a las solicitudes técnicas del tungsteno, y que a su vez está apoyado por la rigurosa física subyacente a extensas simulaciones atomísticas. En primer lugar, las propiedades estáticas y dinámicas de las dislocaciones de tipo tornillo en cinco potenciales interatómicos de tungsteno son comparadas, determinando cuáles de ellos garantizan una mayor fidelidad física y eficiencia computacional. Las grandes tasas de deformación asociadas a las técnicas de dinámica molecular hacen que las funciones de movilidad de las dislocaciones obtenidas no puedan ser utilizadas en los siguientes pasos del modelado multiescala. En este trabajo, proponemos dos métodos alternativos para obtener las funciones de movilidad de las dislocaciones: un modelo Monte Cario cinético y expresiones analíticas. El conjunto de parámetros necesarios para formular el modelo de Monte Cario cinético y la ley de movilidad analítica son calculados atomísticamente. Estos parámetros incluyen, pero no se limitan a: la determinación de las entalpias y energías de formación de las parejas de escalones que forman las dislocaciones, la parametrización de los efectos de no Schmid característicos en materiales bcc,etc. Conociendo la ley de movilidad de las dislocaciones en función del esfuerzo aplicado y la temperatura, se introduce esta relación como ecuación de flujo dentro de un modelo de plasticidad cristalina. La predicción del modelo sobre la dependencia del límite de fluencia con la temperatura es validada experimentalmente con ensayos uniaxiales en tungsteno monocristalino. A continuación, se calcula el límite de fluencia al aplicar ensayos uniaxiales de tensión para un conjunto de orientaciones cristalográticas dentro del triángulo estándar variando la tasa de deformación y la temperatura de los ensayos. Finalmente, y con el objetivo de ser capaces de predecir una respuesta más dúctil del tungsteno para una variedad de estados de carga, se realizan ensayos biaxiales de tensión sobre algunas de las orientaciones cristalográficas ya estudiadas en función de la temperatura.-------------------------------------------------------------------------ABSTRACT ----------------------------------------------------------Tungsten and tungsten alloys are being considered as leading candidates for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for the design of magnetic and inertial fusion energy reactors are its high melting point, high thermal conductivity, low sputtering yield and low longterm disposal radioactive footprint. However, tungsten also presents a very low fracture toughness, mostly associated with inter-granular failure and bulk plasticity, that limits its applications. As a result of these various and complex conditions of work, the study, development and design of these materials is one of the most important challenges that have emerged in recent years to the scientific community in the field of materials for energy applications. The plastic behavior of body-centered cubic (bcc) refractory metals like tungsten is governed by the kink-pair mediated thermally activated motion of h¿ (\1 11)i screw dislocations on the atomistic scale and by ensembles and interactions of dislocations at larger scales. Modeling this complex behavior requires the application of methods capable of resolving rigorously each relevant scale. The work presented in this thesis proposes a multiscale model approach that gives engineering-level responses to the technical specifications required for the use of tungsten in fusion energy reactors, and it is also supported by the rigorous underlying physics of extensive atomistic simulations. First, the static and dynamic properties of screw dislocations in five interatomic potentials for tungsten are compared, determining which of these ensure greater physical fidelity and computational efficiency. The large strain rates associated with molecular dynamics techniques make the dislocation mobility functions obtained not suitable to be used in the next steps of the multiscale model. Therefore, it is necessary to employ mobility laws obtained from a different method. In this work, we suggest two alternative methods to get the dislocation mobility functions: a kinetic Monte Carlo model and analytical expressions. The set of parameters needed to formulate the kinetic Monte Carlo model and the analytical mobility law are calculated atomistically. These parameters include, but are not limited to: enthalpy and energy barriers of kink-pairs as a function of the stress, width of the kink-pairs, non-Schmid effects ( both twinning-antitwinning asymmetry and non-glide stresses), etc. The function relating dislocation velocity with applied stress and temperature is used as the main source of constitutive information into a dislocation-based crystal plasticity framework. We validate the dependence of the yield strength with the temperature predicted by the model against existing experimental data of tensile tests in singlecrystal tungsten, with excellent agreement between the simulations and the measured data. We then extend the model to a number of crystallographic orientations uniformly distributed in the standard triangle and study the effects of temperature and strain rate. Finally, we perform biaxial tensile tests and provide the yield surface as a function of the temperature for some of the crystallographic orientations explored in the uniaxial tensile tests.

Optoelectronic tweezers under arbitrary illumination patterns: theoretical simulations and comparison to experiment

Photovoltaic tweezers are a promising tool to place and move particles on the surface of a photovoltaic material in a controlled way. To exploit this new technique it is necessary to accurately know the electric field created by a specific illumination on the surface of the crystal and above it. This paper describes a numerical algorithm to obtain this electric field generated by several relevant light patterns, and uses them to calculate the electrophoretic potential acting over neutral, polarizable particles in the proximity of the crystal. The results are compared to experiments carried out in LiNbO3 with good overall agreement.

Monte Carlo simulations of densely-packed athermal polymers in the bulk and under confinement

We review the main results from extensive Monte Carlo (MC) simulations on athermal polymer packings in the bulk and under confinement. By employing the simplest possible model of excluded volume, macromolecules are represented as freely-jointed chains of hard spheres of uniform size. Simulations are carried out in a wide concentration range: from very dilute up to very high volume fractions, reaching the maximally random jammed (MRJ) state. We study how factors like chain length, volume fraction and flexibility of bond lengths affect the structure, shape and size of polymers, their packing efficiency and their phase behaviour (disorder–order transition). In addition, we observe how these properties are affected by confinement realized by flat, impenetrable walls in one dimension. Finally, by mapping the parent polymer chains to primitive paths through direct geometrical algorithms, we analyse the characteristics of the entanglement network as a function of packing density.

Analysis of fire behaviour simulations over Spain with WRF-FIRE

Wildland fire spread and behaviour are complex phenomena owing to both the number of involved physico-chemical factors, and the non-linear relationship between variables. Spain is plagued by forest and brush fires every summer, when the extremely dry weather sets in along with high temperatures. The use of fire behaviour models requires the availability of high resolution environmental and fuel data; in the absence of real data, errors on the simulated fire spread can be compounded to affect the spatial and temporal accuracy of predicted data. The effect of input values on the accuracy of WRF-FIRE simulations was evaluated to assess the capabilities of the new system for wildland fire in accurately forecasting fire behaviour. The results confirm that the use of accurate meteorological data and a custom fuel moisture content model is crucial to obtain precise simulations of fire behaviour.

Implementation of road dust resuspension in air quality simulations of particulate matter in Madrid (Spain)

An evaluation of the concentration levels of Particulate Matter (PM) was carried out in Madrid (Spain) by introducing the emissions from road dust resuspension. Road dust resuspension emission factors (EF) for different types of vehicles were calculated from EPA-AP42, a global resuspension factor of 0.097 g veh−1km−1 as described in Amato et al. (2010) and a rain-dependent correction factor. With these resuspension EFs, a simulation at street canyon level was performed with the OSPM model without rainfall. Subsequently, a simulation using the CMAQ model was implemented adding resuspension emissions affected by the rain. These data were compared with monitored data obtained from air quality stations. OSPM model simulations with resuspension EFs but without the effect of rainfall improve the PM estimates in about 20gm−3μ compared to the simulation with default EFs. Total emissions were calculated by adding the emissions estimated with resuspension EFs to the default PM emissions to be used by CMAQ. For the study in the Madrid Area, resuspension emissions are approximately of the same order of magnitude as inventoried emissions. On a monthly scale, rain effects are negligible for resuspension emissions due to the dry weather conditions of Spain. With the exception of April and May, the decrease in resuspension emissions is not >3%. The predicted PM10 concentration increases up to 9μ gm−3 on annual average for each station compared to the same scenario without resuspension. However, in both cases, PM 10 estimates with resuspension are still underestimating observations. It should be noted that although that accounting for resuspension improves the quality of model predictions, other PM sources (e.g., Saharan dust) were not considered in this study.

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

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