MULTISCALE EXAMINATION AND MODELING OF ELECTRON TRANSPORT IN NANOSCALE MATERIALS AND DEVICES

For half a century the integrated circuits (ICs) that make up the heart of electronic devices have been steadily improving by shrinking at an exponential rate. However, as the current crop of ICs get smaller and the insulating layers involved become thinner, electrons leak through due to quantum mechanical tunneling. This is one of several issues which will bring an end to this incredible streak of exponential improvement of this type of transistor device, after which future improvements will have to come from employing fundamentally different transistor architecture rather than fine tuning and miniaturizing the metal-oxide-semiconductor field effect transistors (MOSFETs) in use today. Several new transistor designs, some designed and built here at Michigan Tech, involve electrons tunneling their way through arrays of nanoparticles. We use a multi-scale approach to model these devices and study their behavior. For investigating the tunneling characteristics of the individual junctions, we use a first-principles approach to model conduction between sub-nanometer gold particles. To estimate the change in energy due to the movement of individual electrons, we use the finite element method to calculate electrostatic capacitances. The kinetic Monte Carlo method allows us to use our knowledge of these details to simulate the dynamics of an entire device— sometimes consisting of hundreds of individual particles—and watch as a device ‘turns on’ and starts conducting an electric current. Scanning tunneling microscopy (STM) and the closely related scanning tunneling spectroscopy (STS) are a family of powerful experimental techniques that allow for the probing and imaging of surfaces and molecules at atomic resolution. However, interpretation of the results often requires comparison with theoretical and computational models. We have developed a new method for calculating STM topographs and STS spectra. This method combines an established method for approximating the geometric variation of the electronic density of states, with a modern method for calculating spin-dependent tunneling currents, offering a unique balance between accuracy and accessibility.

Hierarchical Markov Random Fields Applied to Model Soft Tissue Deformations on Graphics Hardware

Many methodologies dealing with prediction or simulation of soft tissue deformations on medical image data require preprocessing of the data in order to produce a different shape representation that complies with standard methodologies, such as mass–spring networks, finite element method s (FEM). On the other hand, methodologies working directly on the image space normally do not take into account mechanical behavior of tissues and tend to lack physics foundations driving soft tissue deformations. This chapter presents a method to simulate soft tissue deformations based on coupled concepts from image analysis and mechanics theory. The proposed methodology is based on a robust stochastic approach that takes into account material properties retrieved directly from the image, concepts from continuum mechanics and FEM. The optimization framework is solved within a hierarchical Markov random field (HMRF) which is implemented on the graphics processor unit (GPU See Graphics processing unit ).

The pollen tube: a soft shell with a hard core

Plant cell expansion is controlled by a fine-tuned balance between intracellular turgor pressure, cell wall loosening and cell wall biosynthesis. To understand these processes, it is important to gain in-depth knowledge of cell wall mechanics. Pollen tubes are tip-growing cells that provide an ideal system to study mechanical properties at the single cell level. With the available approaches it was not easy to measure important mechanical parameters of pollen tubes, such as the elasticity of the cell wall. We used a cellular force microscope (CFM) to measure the apparent stiffness of lily pollen tubes. In combination with a mechanical model based on the finite element method (FEM), this allowed us to calculate turgor pressure and cell wall elasticity, which we found to be around 0.3 MPa and 20–90 MPa, respectively. Furthermore, and in contrast to previous reports, we showed that the difference in stiffness between the pollen tube tip and the shank can be explained solely by the geometry of the pollen tube. CFM, in combination with an FEM-based model, provides a powerful method to evaluate important mechanical parameters of single, growing cells. Our findings indicate that the cell wall of growing pollen tubes has mechanical properties similar to rubber. This suggests that a fully turgid pollen tube is a relatively stiff, yet flexible cell that can react very quickly to obstacles or attractants by adjusting the direction of growth on its way through the female transmitting tissue.

Energy harvesting through arterial wall deformation: A FEM approach to fluid–structure interactions and magneto-hydrodynamics

Engineers are confronted with the energy demand of active medical implants in patients with increasing life expectancy. Scavenging energy from the patient’s body is envisioned as an alternative to conventional power sources. Joining in this effort towards human-powered implants, we propose an innovative concept that combines the deformation of an artery resulting from the arterial pressure pulse with a transduction mechanism based on magneto-hydrodynamics. To overcome certain limitations of a preliminary analytical study on this topic, we demonstrate here a more accurate model of our generator by implementing a three-dimensional multiphysics finite element method (FEM) simulation combining solid mechanics, fluid mechanics, electric and magnetic fields as well as the corresponding couplings. This simulation is used to optimize the generator with respect to several design parameters. A first validation is obtained by comparing the results of the FEM simulation with those of the analytical approach adopted in our previous study. With an expected overall conversion efficiency of 20% and an average output power of 30 μW, our generator outperforms previous devices based on arterial wall deformation by more than two orders of magnitude. Most importantly, our generator provides sufficient power to supply a cardiac pacemaker.

Mechanical constraints imposed by 3D cellular geometry and arrangement modulate growth patterns in the Arabidopsis embryo

Morphogenesis occurs in 3D space over time and is guided by coordinated gene expression programs. Here we use postembryonic development in Arabidopsis plants to investigate the genetic control of growth. We demonstrate that gene expression driving the production of the growth-stimulating hormone gibberellic acid and downstream growth factors is first induced within the radicle tip of the embryo. The center of cell expansion is, however, spatially displaced from the center of gene expression. Because the rapidly growing cells have very different geometry from that of those at the tip, we hypothesized that mechanical factors may contribute to this growth displacement. To this end we developed 3D finite-element method models of growing custom-designed digital embryos at cellular resolution. We used this framework to conceptualize how cell size, shape, and topology influence tissue growth and to explore the interplay of geometrical and genetic inputs into growth distribution. Our simulations showed that mechanical constraints are sufficient to explain the disconnect between the experimentally observed spatiotemporal patterns of gene expression and early postembryonic growth. The center of cell expansion is the position where genetic and mechanical facilitators of growth converge. We have thus uncovered a mechanism whereby 3D cellular geometry helps direct where genetically specified growth takes place.

Numerical study of Anderson localization of terahertz waves in disordered waveguides

We present a numerical study of electromagnetic wave transport in disordered quasi-one-dimensional waveguides at terahertz frequencies. Finite element method calculations of terahertz wave propagation within LiNbO3 waveguides with randomly arranged air-filled circular scatterers exhibit an onset of Anderson localization at experimentally accessible length scales. Results for the average transmission as a function of waveguide length and scatterer density demonstrate a clear crossover from diffusive to localized transport regime. In addition, we find that transmission fluctuations grow dramatically when crossing into the localized regime. Our numerical results are in good quantitative agreement with theory over a wide range of experimentally accessible parameters both in the diffusive and localized regime opening the path towards experimental observation of terahertz wave localization.

Development of a balanced experimental–computational approach to understanding the mechanics of proximal femur fractures

The majority of people who sustain hip fractures after a fall to the side would not have been identified using current screening techniques such as areal bone mineral density. Identifying them, however, is essential so that appropriate pharmacological or lifestyle interventions can be implemented. A protocol, demonstrated on a single specimen, is introduced, comprising the following components; in vitro biofidelic drop tower testing of a proximal femur; high-speed image analysis through digital image correlation; detailed accounting of the energy present during the drop tower test; organ level finite element simulations of the drop tower test; micro level finite element simulations of critical volumes of interest in the trabecular bone. Fracture in the femoral specimen initiated in the superior part of the neck. Measured fracture load was 3760 N, compared to 4871 N predicted based on the finite element analysis. Digital image correlation showed compressive surface strains as high as 7.1% prior to fracture. Voxel level results were consistent with high-speed video data and helped identify hidden local structural weaknesses. We found using a drop tower test protocol that a femoral neck fracture can be created with a fall velocity and energy representative of a sideways fall from standing. Additionally, we found that the nested explicit finite element method used allowed us to identify local structural weaknesses associated with femur fracture initiation.

Flujo de potencia entre estructuras complejas sometidas a excitaciones de alta frecuencia y aplicaciones a la detección de daño estructural

El tema central de investigación en esta Tesis es el estudio del comportamientodinámico de una estructura mediante modelos que describen la distribución deenergía entre los componentes de la misma y la aplicación de estos modelos parala detección de daños incipientes.Los ensayos dinámicos son un modo de extraer información sobre las propiedadesde una estructura. Si tenemos un modelo de la estructura se podría ajustar éstepara que, con determinado grado de precisión, tenga la misma respuesta que elsistema real ensayado. Después de que se produjese un daño en la estructura,la respuesta al mismo ensayo variará en cierta medida; actualizando el modelo alas nuevas condiciones podemos detectar cambios en la configuración del modeloestructural que nos condujeran a la conclusión de que en la estructura se haproducido un daño.De este modo, la detección de un daño incipiente es posible si somos capacesde distinguir una pequeña variación en los parámetros que definen el modelo. Unrégimen muy apropiado para realizar este tipo de detección es a altas frecuencias,ya que la respuesta es muy dependiente de los pequeños detalles geométricos,dado que el tamaño característico en la estructura asociado a la respuesta esdirectamente proporcional a la velocidad de propagación de las ondas acústicas enel sólido, que para una estructura dada es inalterable, e inversamente proporcionala la frecuencia de la excitación. Al mismo tiempo, esta característica de la respuestaa altas frecuencias hace que un modelo de Elementos Finitos no sea aplicable enla práctica, debido al alto coste computacional.Un modelo ampliamente utilizado en el cálculo de la respuesta de estructurasa altas frecuencias en ingeniería es el SEA (Statistical Energy Analysis). El SEAaplica el balance energético a cada componente estructural, relacionando la energíade vibración de estos con la potencia disipada por cada uno de ellos y la potenciatransmitida entre ellos, cuya suma debe ser igual a la potencia inyectada a cadacomponente estructural. Esta relación es lineal y viene caracterizada por los factoresde pérdidas. Las magnitudes que intervienen en la respuesta se consideranpromediadas en la geometría, la frecuencia y el tiempo.Actualizar el modelo SEA a datos de ensayo es, por lo tanto, calcular losfactores de pérdidas que reproduzcan la respuesta obtenida en éste. Esta actualización,si se hace de manera directa, supone la resolución de un problema inversoque tiene la característica de estar mal condicionado. En la Tesis se propone actualizarel modelo SEA, no en término de los factores de pérdidas, sino en términos deparámetros estructurales que tienen sentido físico cuando se trata de la respuestaa altas frecuencias, como son los factores de disipación de cada componente, susdensidades modales y las rigideces características de los elementos de acoplamiento.Los factores de pérdidas se calculan como función de estos parámetros. Estaformulación es desarrollada de manera original en esta Tesis y principalmente sefunda en la hipótesis de alta densidad modal, es decir, que en la respuesta participanun gran número de modos de cada componente estructural.La teoría general del método SEA, establece que el modelo es válido bajounas hipótesis sobre la naturaleza de las excitaciones externas muy restrictivas,como que éstas deben ser de tipo ruido blanco local. Este tipo de carga es difícil dereproducir en condiciones de ensayo. En la Tesis mostramos con casos prácticos queesta restricción se puede relajar y, en particular, los resultados son suficientementebuenos cuando la estructura se somete a una carga armónica en escalón.Bajo estas aproximaciones se desarrolla un algoritmo de optimización por pasosque permite actualizar un modelo SEA a un ensayo transitorio cuando la carga esde tipo armónica en escalón. Este algoritmo actualiza el modelo no solamente parauna banda de frecuencia en particular sino para diversas bandas de frecuencia demanera simultánea, con el objetivo de plantear un problema mejor condicionado.Por último, se define un índice de daño que mide el cambio en la matriz depérdidas cuando se produce un daño estructural en una localización concreta deun componente. Se simula numéricamente la respuesta de una estructura formadapor vigas donde producimos un daño en la sección de una de ellas; como se tratade un cálculo a altas frecuencias, la simulación se hace mediante el Método delos Elementos Espectrales para lo que ha sido necesario desarrollar dentro de laTesis un elemento espectral de tipo viga dañada en una sección determinada. Losresultados obtenidos permiten localizar el componente estructural en que se haproducido el daño y la sección en que éste se encuentra con determinado grado deconfianza.AbstractThe main subject under research in this Thesis is the study of the dynamic behaviourof a structure using models that describe the energy distribution betweenthe components of the structure and the applicability of these models to incipientdamage detection.Dynamic tests are a way to extract information about the properties of astructure. If we have a model of the structure, it can be updated in order toreproduce the same response as in experimental tests, within a certain degree ofaccuracy. After damage occurs, the response will change to some extent; modelupdating to the new test conditions can help to detect changes in the structuralmodel leading to the conclusión that damage has occurred.In this way incipient damage detection is possible if we are able to detect srnallvariations in the model parameters. It turns out that the high frequency regimeis highly relevant for incipient damage detection, because the response is verysensitive to small structural geometric details. The characteristic length associatedwith the response is proportional to the propagation speed of acoustic waves insidethe solid, but inversely proportional to the excitation frequency. At the same time,this fact makes the application of a Finite Element Method impractical due to thehigh computational cost.A widely used model in engineering when dealing with the high frequencyresponse is SEA (Statistical Energy Analysis). SEA applies the energy balance toeach structural component, relating their vibrational energy with the dissipatedpower and the transmitted power between the different components; their summust be equal to the input power to each of them. This relationship is linear andcharacterized by loss factors. The magnitudes considered in the response shouldbe averaged in geometry, frequency and time.SEA model updating to test data is equivalent to calculating the loss factorsthat provide a better fit to the experimental response. This is formulated as an illconditionedinverse problem. In this Thesis a new updating algorithm is proposedfor the study of the high frequency response regime in terms of parameters withphysical meaning such as the internal dissipation factors, modal densities andcharacteristic coupling stiffness. The loss factors are then calculated from theseparameters. The approach is developed entirely in this Thesis and is mainlybased on a high modal density asumption, that is to say, a large number of modescontributes to the response.General SEA theory establishes the validity of the model under the asumptionof very restrictive external excitations. These should behave as a local white noise.This kind of excitation is difficult to reproduce in an experimental environment.In this Thesis we show that in practical cases this assumption can be relaxed, inparticular, results are good enough when the structure is excited with a harmonicstep function.Under these assumptions an optimization algorithm is developed for SEAmodel updating to a transient test when external loads are harmonic step functions.This algorithm considers the response not only in a single frequency band,but also for several of them simultaneously.A damage index is defined that measures the change in the loss factor matrixwhen a damage has occurred at a certain location in the structure. The structuresconsidered in this study are built with damaged beam elements; as we are dealingwith the high frequency response, the numerical simulation is implemented witha Spectral Element Method. It has therefore been necessary to develop a spectralbeam damaged element as well. The reported results show that damage detectionis possible with this algorithm, moreover, damage location is also possible withina certain degree of accuracy.

Evolution and breakup of viscous rotating drops

We study the evolution of a viscous fluid drop rotating about a fixed axis at constant angular velocity $Omega$ or constant angular momentum L surrounded by another viscous fluid. The problem is considered in the limit of large Ekman number and small Reynolds number. The analysis is carried out by combining asymptotic analysis and full numerical simulation by means of the boundary element method. We pay special attention to the stability/instability of equilibrium shapes and the possible formation of singularities representing a change in the topology of the fluid domain. When the evolution is at constant $Omega$, depending on its value, drops can take the form of a flat film whose thickness goes to zero in finite time or an elongated filament that extends indefinitely. When evolution takes place at constant L and axial symmetry is imposed, thin films surrounded by a toroidal rim can develop, but the film thickness does not vanish in finite time. When axial symmetry is not imposed and L is sufficiently large, drops break axial symmetry and, depending on the value of L, reach an equilibrium configuration with a 2-fold symmetry or break up into several drops with a 2- or 3-fold symmetry. The mechanism of breakup is also described

Numerical simulation of the evolution of viscous rotating drops

In this contribution we simulate numerically the evolution of a viscous fluid drop rotating about a fixed axis at constant angular velocity ? or constant angular momentum L, surrounded by another viscous fluid. The problem is considered in the limit of large Ekman number and small Reynolds number. In the lecture we will describe the numerical method we have used to solve the PDE system that describes the evolution of the drop (3D boundary element method). We will also present the results we have obtained, paying special attention to the stability/instability of the equilibrium shapes.

Análisis del estado de tensiones en uniones carpinteras de empalme de llave por el método de los elementos finitos

El objeto del presente trabajo es la determinación de la distribución de tensiones en la unión carpintera de empalme de llave mediante el método de los elementos finitos y su comparación con los valores obtenidos mediante la teoría de Resistencia de Materiales. Se analizan las zonas donde se produce concentración de tensiones y se estudia la influencia del refino de la malla sobre los resultados con el fin de determinar el tamaño que proporciona los valores de tensión más ajustados a la teoría. En las zonas donde la concentración de tensiones es menor, distintos tamaños de la malla muestran valores de tensión similares. Los resultados muestran una simetría central de la distribución de isotensiones donde el centro de simetría se corresponde con el centro geométrico de la unión. En las zonas donde se produce concentración de tensiones, los valores de las mismas aumentan considerablemente con el refino de la malla. La comparación de los niveles de tensiones normales obtenidos por el MEF y la teoría clásica muestran diferencias reducidas, excepto en los puntos de concentración de tensiones. The purpose of this study is to determine the stress distribution in the joint carpenter of halved and tabled joint with the finite element method and its comparison with the values obtained using the theory of Strength of Materials. The stress concentration areas where analyzed and the influence of mesh refinement was studied on the results in order to determine the mesh size that provides the stress values more consistent with the theory. In areas where stress concentration is lower, different mesh sizes show similar stress values. The results show a central symmetry of the isobar lines distribution where the centre of symmetry corresponds to the geometric centre of the joint. In areas where stress concentration occurs, the same values increase considerably with the refinement of the mesh. Comparison of normal stress levels obtained by the FEM and the classical theory shows small differences, except at points of stress concentration.

Safety assessment of underground vehicles passing over highly resilient straight tracks in the presence of a broken rail

In this paper, vehicle-track interaction for a new slab track design, conceived to reduce noise and vibration levels has been analyzed, assessing the derailment risk for trains running on curved track when encountering a broken rail. Two different types of rail fastening systems with different elasticities have been analysed and compared. Numerical methods were used in order to simulate the dynamic behaviour of the train-track interaction. Multibody system (MBS) modelling techniques were combined with techniques based on the finite element method (FEM). MBS modelling was used for modelling the vehicle and FEM for simulating the elastic track. The simulation model was validated by comparing simulated results to experimental data obtained in field testing. During the simulations various safety indices, characteristic of derailment risk, were analysed. The simulations realised at the maximum running velocity of 110 km/h showed a similar behaviour for several track types. When reducing the running speed, the safety indices worsened for both cases. Although the worst behaviour was observed for the track with a greater elasticity, in none of the simulations did a derailment occur when running over the broken rail.

Comparison of vibration and rolling noise emission of resilient and solid monobloc railway wheels in underground lines

Flat or worn wheels rolling on rough or corrugated tracks can provoke airborne noise and ground-borne vibration, which can be a serious concern for nearby neighbours of urban rail transit lines. Among the various treatments used to reduce vibration and noise, resilient wheels play an important role. In conventional resilient wheels, a slightly prestressed V­shaped rubber ring is mounted between the steel wheel centre and tyre. The elastic layer enhances rolling noise and vibration suppression, as well as impact reduction on the track. In this paper the effectiveness of resilient wheels in underground lines, in comparison to monobloc ones, is assessed. The analysed resilient wheel is able to carry greater loads than standard resilient wheels used for light vehicles. It also presents a greater radial resiliency and a higher axial stiffness than conventional V­wheels. The finite element method was used in this study. A quarter car model was defined, in which the wheelset was modelled as an elastic body. Several simulations were performed in order to assess the vibrational behaviour of elastic wheels, including modal, harmonic and random vibration analysis, the latter allowing the introduction of realistic vertical track irregularities, as well as the influence of the running speed. Due to numerical problems some simplifications were needed. Parametric variations were also performed, in which the sensitivity of the whole system to variations of rubber prestress and Poisson’s ratio of the elastic material was assessed.Results are presented in the frequency domain, showing a better performance of the resilient wheels for frequencies over 200 Hz. This result reveals the ability of the analyzed design to mitigate rolling noise, but not structural vibrations, which are primarily found in the lower frequency range.

The influence of holes in the mechanical properties of EWT solar cells

EWT back contact solar cells are manufactured from very thin silicon wafers. These wafers are drilled by means of a laser process creating a matrix of tiny holes with a density of approximately 125 holes per square centimeter. Their influence in the stiffness and mechanical strength has been studied. To this end, both wafers with and without holes have been tested with the ring on ring test. Numerical simulations of the tests have been carried out through the Finite Element Method taking into account the non-linearities present in the tests. It's shown that one may use coarse meshes without holes to simulate the test and after that sub models are used for the estimation of the stress concentration around the holes.

Models for Lateral Dynamic Interaction of High-Speed Trains and Bridges

In this work a methodology for analysing the lateral coupled behavior of large viaducts and high-speed trains is proposed. The finite element method is used for the structure, multibody techniques are applied for vehicles and the interaction between them is established introducing wheel-rail nonlinear contact forces. This methodology is applied for the analysis of the railway viaduct of the R´ıo Barbantino, which is a very long and tall bridge in the north-west spanish high-speed line.