<div>Defects are unavoidable, life-limiting and dominant sites of damage and subsequent failure in a material. Ni-based superalloys are commonly used in high temperature applications and inevitably found to have defects in the form of inclusions, voids and microscopic cracks which are below the resolution of standard inspection techniques. A mechanistic understanding of the role of defects in such industrially relevant bulk polycrystalline material is essential for philosophies of design and durability to follow and ensure structural integrity of components in the inevitable presence of such defects. The current understanding of defect-mediated damage, in bulk Ni superalloys, is limited by experimental techniques that can capture the local micromechanical state of the material surrounding the defect. In this work, we combine mechanical testing with in-situ, non-destructive 3-D X-ray characterization techniques to obtain rich multi-modal datasets at the microscale to interrogate complex defect-microstructure interactions and elucidate the mechanisms of failure around defects. The attenuated X-ray beam, after passage through the material, is utilized through computed micro-tomography to characterize the defects owing to its sensitivity to density differences in the material. The diffracted X-ray beam, after illuminating the material, is employed through high energy diffraction microscopy in various modes to interrogate the evolving micromechanical state around the discovered defects.</div><div>Three case studies are performed with specimens made of a Ni-based superalloy specially designed and fabricated to have internal defects in the form of: (i) an inclusion, (ii) a microscopic crack, and (iii) voids. In each case, the grain scale information is investigated to reveal heterogeneity in the local micromechanical state of the material as a precursor for the onset of failure. Models and simulations based on finite element or crystal plasticity are utilized, wherever necessary, to assess the factors essential to the underlying mechanism of failure. In the first case study, the detrimental effects of an inclusion in initiating a crack upon cyclic loading is interrogated and the state of bonding, residual stresses, and geometrical stress concentrations around the inclusion are demonstrated to be of utmost importance. In the second case study, the propagation of a short fatigue crack through the microstructure is examined to reveal the crystallographic nature of crack growth through the (i) alignment of the crack plane with the most active slip system, (ii) the correlation between the crack growth rate and the maximum resolved shear stresses, and (iii) the dependence of the crack growth direction on microplasticity within grains ahead of the crack front. In the third case study, the role of voids in ductile failure under tensile loading is explored to illuminate the activation and operation of distinct mechanisms of inter-void shear and necking under the control of the local state of stress triaxiality and the local plasticity within the grains at critical sites of fracture.</div><div>In summary, a grain scale description of the micromechanical state has been unambiguously determined through experiments to examine the heterogeneity around defects in the material. It has enabled us to identify and isolate the nature of factors essential to the activation of specific mechanisms at the onset failure. The grain scale thus provides an ideal physical basis to understand the fundamentals of defect mediated damage and failure instilling trust in the predictive capabilities of models that incorporate the response of the grain structure. The generated datasets can be used to instantiate and calibrate such models at the grain level for higher fidelity. </div>

L'objectif du projet de thèse est d'étudier et d'analyser le comportement mécanique à l'impact et en post impact de composites à fibres végétales. Le déroulement de cette thèse nécessite : L'élaboration et la caractérisation des matériaux de l'étude : Les matériaux de l'étude seront constitués de tissus à fibres végétales (lin et/ou chanvre) imprégnées de résine thermodurcissable (de type époxyde) ou thermoplastique (de type PP ou PLA). Ceux-ci seront fabriqués sous forme de plaque par la technique d'infusion sous vide ou la technique de la thermocompression, en fonction du type de résine. La caractérisation mécanique sera effectuée à partir d'essais mécaniques statiques et d'essais d'impact avec une tour de chute (à plusieurs niveaux d'énergie). Celle-ci sera d'abord menée sur des éprouvettes modèles (non impactées et non vieillis, sans et avec renfort fibreux) puis sur des éprouvettes dégradées (impactées à chaque niveau d'énergie et vieillis en humidité et température). La caractérisation de l'endommagement : Elle permettra, à partir des analyses d'images associées aux techniques de l'émission acoustique, de localiser et d'identifier les différents mécanismes d'endommagement intervenant dans ces matériaux au cours des diverses sollicitations choisies. Cette étude conduira à définir le degré de nocivité de ces endommagements tout en associant à la démarche l'influence des paramètres microstructuraux tels que la nature du renfort fibreux et des constituants (résine et fibres). L'identification de modèles de comportement : Il s'agit de proposer une méthode d'identification des paramètres matériaux de modèles de comportement tenant compte de l'endommagement au niveau de la microstructure du matériau (résine et torons de fibres). Cette étude conduira à la mise en œuvre d'une méthode de type recalage de modèles éléments finis en utilisant les bases de données expérimentales constituées notamment des mesures de champs cinématiques. L'objectif à terme est de disposer de modèles fiables et prédictifs pour le calcul de structures de ces matériaux dans l'industrie / The purpose of this PhD project is to study and analyze the mechanical behavior during the impact and post-impact of plant-fiber based composite materials. The conduct of this thesis requires: The manufacturing and characterization of the materials involved in the study : The materials are composed of plant-fiber fabrics (flax and/or hemp) impregnated with thermosetting resin (epoxy type) or thermoplastic resin (PP or PLA). These are manufactured using the vacuum infusion process or using thermocompression, depending on the resin. The materials are plate-shaped. The mechanical characterization will be performed using static mechanical testing and impact testing with a drop tower (over several energy levels). This will be first conducted on unmodified specimens (unimpacted and unaged, with and without fiber reinforcement) then on degraded specimens (impacted with a known energy and/or aged in humidity and temperature). The characterization of damage: It will, from the analysis of the images associated to the techniques of the acoustic emission, locate and identify the various damage mechanisms that intervene in these materials during different stresses. This study will lead to define the degree of harmfulness of such damage while associating to the approach the influence of microstructural parameters such as the nature of the fiber reinforcement and the components (resin and fibers). The identification of behavioral patterns: It consists in suggesting a method to identify the material parameters of behavioral patterns while taking into account the damage level of the material's microstructure (resin and fiber strands). This study will lead to the implementation of a finite element model updating-like method using experimental databases such as kinematic field measurements. The ultimate purpose is to have reliable and predictive models in order to calculate the structures of such materials in the industry

<div>As physical testing does not always yield insight into the mechanistic cause of failures, computational modeling is often used to develop an understanding of the goodness of a design and to shorten the product development time. One common, and widely used analysis technique is the Finite Element Method. A significant difficulty with the finite element method is the effort required to generate an analysis-suitable mesh due to the difference in the mathematical representation of geometry CAD and CAE systems. CAD systems commonly use Non-Uniform Rational B-Splines (NURBS) while the CAE tools rely on the finite element mesh. Efforts to unify CAD and CAE by carrying out analysis directly using NURBS models termed Isogeometric Analysis reduces the gap between CAD and CAE phases of product development. However, several challenges still remain in the field of isogeometric analysis. A critical challenge relates to the output of commercial CAD systems. B-rep CAD models generated by commercial CAD systems contain uncoupled NURBS patches and are therefore not suitable for analysis directly. Existing literature is largely missing methods to smoothly couple NURBS patches. This is the first topic of research in this thesis. Fracture-caused failures are a critical concern for the reliability of engineered structures in general and semiconductor chips in particular. The back-end of the line structures in modern semiconductor chips contain multi-material junctions that are sites of singular stress, and locations where cracks originate during fabrication or testing. Techniques to accurately model the singular stress fields at interfacial corners are relatively limited. This is the second topic addressed in this thesis. Thus, the overall objective of this dissertation is to develop an isogeometric framework for parametric domain decomposition and analysis of singular stresses using enriched isogeometric analysis.</div><div><br></div><div>Geometrically speaking, multi-material junctions, sub-domain interfaces and crack surfaces are lower-dimensional features relative to the two- or three-dimensional domain. The enriched isogeometric analysis described in this research builds enriching approximations directly on the lower-dimensional geometric features that then couple sub-domains or describe cracks. Since the interface or crack geometry is explicitly represented, it is easy to apply boundary conditions in a strong sense and to directly calculate geometric quantities such as normals or curvatures at any point on the geometry. These advantages contrast against those of implicit geometry methods including level set or phase-field methods. In the enriched isogeometric analysis, the base approximations in the domain/subdomains are enriched by the interfacial fields constructed as a function of distance from the interfaces. To circumvent the challenges of measuring distance and point of influence from the interface using iterative operations, algebraic level sets and algebraic point projection are utilized. The developed techniques are implemented as a program in the MATLAB environment named as <i>Hierarchical Design and Analysis Code</i>. The code is carefully designed to ensure simplicity and maintainability, to facilitate geometry creation, pre-processing, analysis and post-processing with optimal efficiency. </div><div><br></div><div>To couple NURBS patches, a parametric stitching strategy that assures arbitrary smoothness across subdomains with non-matching discretization is developed. The key concept used to accomplish the coupling is the insertion of a “parametric stitching” or p-stitching interface between the incompatible patches. In the present work, NURBS is chosen for discretizing the parametric subdomains. The developed procedure though is valid for other representations of subdomains whose basis functions obey partition of unity. The proposed method is validated through patch tests from which near-optimal rate of convergence is demonstrated. Several two- and three-dimensional elastostatic as well as heat conduction numerical examples are presented.</div><div><br></div><div>An enriched field approximation is then developed for characterizing stress singularities at junctions of general multi-material corners including crack tips. Using enriched isogeometric analysis, the developed method explicitly tracks the singular points and interfaces embedded in a non-conforming mesh. Solution convergence to those of linear elastic fracture mechanics is verified through several examples. More importantly, the proposed method enables direct extraction of generalized stress intensity factors upon solution of the problems without the need to use <i>a posteriori</i> path-independent integral such as the J-integral. Next, the analysis of crack initiation and propagation is carried out using the alternative concept of configurational force. The configurational force is first shown to result from a configurational optimization problem, which yields a configurational derivative as a necessary condition. For specific velocities imposed on the heterogeneities corresponding to translation, rotation or scaling, the configurational derivative is shown to yield the configurational force. The use of configurational force to analyze crack propagation is demonstrated through examples.</div><div><br></div><div>The developed methods are lastly applied to investigate the risk of ratcheting-induced fracture in the back end of line structure during thermal cycle test of a epoxy molded microelectronic package. The first principal stress and the opening mode stress intensity factor are proposed as the failure descriptors. A finite element analysis sub-modeling and load decomposition procedure is proposed to study the accumulation of plastic deformation in the metal line and to identify the critical loading mode. Enriched isogeometric analysis with singular stress enrichment is carried out to identify the interfacial corners most vulnerable to stress concentration and crack initiation. Correlation is made between the failure descriptors and the design parameters of the structure. Crack path from the identified critical corner is predicted using both linear elastic fracture mechanics criterion and configurational force criterion. </div>

<p>  </p> <p>Direct reduction ironmaking has gained popularity as a low carbon alternative to the typical blast furnace ironmaking route. A popular method of producing direct reduced iron is through the reduction of iron ore pellets in a reduction shaft furnace. Critical to this process is the use of a reliable continuous pellet feed system to provide a steady flow of pellets to the furnace. Therefore, any disruption in pellet flow can have a significant negative impact on the production rate of iron. </p> <p><br></p> <p>An iron ore pellet feed system for a direct reduction ironmaking furnace is jamming during winter operation. The pellets are jamming in a hopper at the top of the feed system above the furnace, and a hot gas, that seals off the furnace flue gas, flows counter to the pellets. A computational model of the feed system is built utilizing the discrete element method and computational fluid dynamics, using Siemen’s commercial multiphysics software Star-CCM+, to study the conditions that cause the jam to occur. The study is divided into six parts: pellet bulk flow calibration, computational cost reduction, modeling of the baseline operation, modeling the effect of moisture, development of a thermal model, and investigation of the minimal amount of icy and wet material to jam the system. The findings show that the location of jamming during operation matches the area in the simulation where it is most likely to occur, and that moisture alone is unlikely to result in jamming. Results indicate that the system will jam when charged with a minimum of 15% icy pellets, and when charged with 10% icy together with 5% wet pellets. Experimental work is recommended to validate the findings and to calibrate the simulations accordingly.</p>

<p>  </p> <p>In the field of Engineering Analysis and Simulation, part simplification is often used to reduce the computational time and requirements of finite element solvers. Reducing the complexity of the model through simplification introduces error into the analysis, the amount of which depends on the engineering scenario, CAD model, and method of simplification. Expert Analysts utilize their experience and understanding to mitigate the error in analysis through intelligent simplification method selection, however, there is no formalized system of selection. Artificial Intelligence, specifically through the use of Machine Learning algorithms, has been explored as a method of capturing and automating upon this informal knowledge. One existing method which found success only explored Computational Fluid Dynamics simulations without validating the method on other kinds of engineering analysis cases. This study attempts to validate this a priori method on a new situation and directly compare the results between studies. To accomplish this, a new CAD Assembly model database was generated of over 300 simplified and non-simplified examples. Afterwards, the models were subjected to a Structural Analysis simulation, where analysis data could be generated and stored. Finally, a Regression Neural Network was utilized to create Machine Learning models to predict analysis result errors. This study examines the question of how minimal a neural network architecture will be able to make predictions with a comparable accuracy to that of the previous studies.   </p>

<p>The use of renewable energy systems is ever-growing in today's electricity grid to reduce the carbon footprint on the environment. However, a problem with wind and solar renewable energy systems is availability. Wind and solar energy production are entirely dependent on the weather, whereas global electricity demands have no such limitation. A cost-effective solution to the energy availability problem is to incorporate energy storage systems. The Economic Long-Duration Electricity Storage by Using Low-Cost Thermal Energy Storage and High-Efficiency Power Cycle (ENDURING) system developed at the National Renewable Energy Laboratory (NREL) is a potential  energy storage system. In the ENDURING system, particles are heated via renewable energy or off-peak grid electricity and stored in large silos. When the electricity needs to be regenerated, the hot particles are passed to a Pressurized Fluidized Bed Heat Exchanger (PFB-HX), which heats air, and the hot pressurized air flows to a turbine and generator to produce electricity. The focus of this dissertation is on two components within the ENDURING system: the particle heater and the PFB-HX.</p> <p>First, the heat transfer within the particle heater is investigated numerically via Computational Fluid Dynamics (CFD) coupled with Discrete Element Modeling (DEM). Although heat transfer to traditional molecular fluids such as liquids and gases are well characterized, the heat transfer to flowing particles is less understood. The heater surface angle, particle-particle and particle-wall friction coefficients, and contact resistance are parametrically varied to discover their individual effects on the heat transfer process. A separate set of simulations is conducted to compare against an experimental particle heater built at NREL. In addition to elucidating the heat transfer performance, the simulations also reveal oscillatory flow patterns. It is discovered that such turbulent behavior is related to the geometry of the heater elements.<br> </p> <p>Second, a laboratory-scale experimental setup of the PFB-HX is built. The temperature, pressure drop, and minimum fluidization velocity are used to characterize the heat transfer and assess the capabilities of the PFB-HX. High-temperature fluidized bed experiments with an initial temperature gradient are performed. The bed becomes fluidized, but temperature gradients remain, and the bed is not fully mixed. At sufficient superficial velocity, the bed temperature becomes uniform. CFD-DEM coupled simulations are performed to investigate the temperature distributions more precisely. Initial bed temperature differences of 100, 300, and 500K are simulated with varying superficial velocities to create a regime map. The purpose of the regime map is to determine when the fluidized bed temperature becomes fully mixed for different initial conditions and gas velocities. The overall goal of this work is to understand the heat transfer processes of the flowing particles in both the particle heater and the PFB-HX to aid in the design of the ENDURING system.</p>

<p>Subcutaneous injection through devices such as autoinjectors is a preferred delivery method for wide array of pharmaceuticals such as monoclonal antibodies. Needle insertion during drug delivery involves large deformation, damage, and fracture of the skin tissue and affects drug transport and uptake. Yet, our understanding of needle insertion biomechanics is limited, but is crucially important to create autoinjectors that lead to the least amount of pain, penetrate the skin to a desired depth, produce small lesions that minimize back flow of drug, and operate robustly even given the variability in the skin mechanics among individuals. Computational models of needle insertion lends itself as an excellent avenue for studying the biomechanics of injector- skin interactions and for proposing better device designs. This work is focused on introducing a comprehensive computational modeling framework for optimizing needle insertion by autoinjector devices, while addressing limitations in experimental data and constitutive modeling of damage and fracture mechanisms in skin</p>

<p>Carbon fiber bending during Carbon Fiber Reinforced Plastic (CFRP) milling is an important factor on the quality of the machined surface. When the milling tool rotates, the fiber first contacts the rake face instead of the tool edge at a certain cutting angle, then the fiber is bent instead of being cut by the tool. It causes the matrix and the fiber to fall out, and the fiber is broken from deep inside the machined surface. The broken fibers are pulled out as the tool rotates, which is known as pull-out fibers. The machining defect is the main cause of deteriorating the quality of the machined surface. To reduce such machining defects, it is important to predict the carbon fiber bending during CFRP milling. However, it is difficult to determine a point where fiber bending occurs because the fiber cutting angle changes every moment as the tool rotates. Therefore, in this study, CFRP milling simulation was performed to numerically analyze the machining parameters such as fiber cutting angle, fiber length, and the magnitude of fiber bending according to the different milling conditions. In addition, the deformation of the matrix existing between carbon fibers is predicted based on the fiber bending information obtained through simulation, and matrix shear strain energy model is developed. Also, the relationship between the matrix shear strain energy and machining quality is analyzed. Through verification experiments under various machining conditions, it is confirmed that the quality of the machined surface deteriorated as the matrix shear strain energy increased. Moreover, this study analyzed the fiber cutting mechanism considering bent fibers during CFRP milling and proposed a method to identify the type of machining mechanism through machining sound analysis. Through experiments, it was verified that fiber bending or defects can be identified through machining sound analysis in the high-frequency range between 7,500 Hz and 14,800 Hz. From the analysis, the effect of different chip thickness in up-milling and down-milling on fiber bending was investigated by analyzing simulation and sound signal. From machining experiments, the effect of this difference on cutting force and machining quality was verified. Lastly, we developed a minimum chip thickness and fiber fracture model in CFRP milling and analyzed the effect of fractured fibers on the machining sound. Carbon fibers located below the minimum chip thickness do not contact the tool edge and are compressed by the bottom face of the tool, and these fibers are excessively bent and broken. As these broken fibers are discharged while scratching the flank face of the tool, a loud machining sound is generated. Moreover, through the verification experiment, it was confirmed that the number of broken fibers is proportional to the loudness of the sound, and calculated number of broken fibers for one second using the fiber fracture model coincides with the high-frequency machining sound range of 7,500 Hz to 14,800 Hz.</p>

<p dir="ltr">Ion mobility spectrometry (IMS), with its unparalleled ability to separate and filter ions based on their overall size before channeling them into a Mass Spectrometer, has placed itself as a cornerstone of the modern Analytical Chemistry field. IMS provides an orthogonal separation, aiding in the identification and analysis processes of various compounds. While there have been many inventions for ion mobility (IM) devices with exponential growth in the separation capability in the past few years, there is very little emphasis on the theoretical explanation. For example, most modern IMS devices often use a high ratio of electric field to gas concentration (E/n) as it provides better separation capabilities. However, the interaction between ion and gas at such E/n cannot be explained by current IM theories as they ignore several critical factors such as the increase in ion’s energy due to energetic collisions, the energy loss/transferred in the internal degree of freedoms, and change in the ion’s structure, requiring empirical data to identify ions after separation. The thesis presented here contributes towards bridging this gap by elucidating the complex interplay of forces and interactions that govern the ion separation process, thereby explaining on how these mechanisms can be further exploited for refined separation and advancing the computational approach to identify the separated ion.</p><p dir="ltr">To explain the ion-gas interaction under high E/n, this research extends the Two-Temperature Theory (2TT) up to the fourth order approximation. The central idea of the 2TT is to solve moments of the Boltzmann equation for the ion’s velocity distribution involving ion-gas collisions. The research shows a decreasing error between each subsequent approximations, indicating convergence. This advancement is demonstrated through the development and application of our in-house program, IMoS, and validated against experimental data for small ions in monoatomic gases. This research also justifies the mechanisms of increasing and decreasing mobility as the electric field is increased by explaining the interplay between the interaction potential and the collision energy.</p><p dir="ltr">Subsequent chapters investigate the impact of internal degrees of freedom (rotational and vibrational) on ion mobility. This includes pioneering work with the Structures for Lossless Ion Manipulations (SLIM) device to separate isotopomers, alongside computational advancements in simulating these effects, leading to the development of IMoS 2.0. In IMoS 2.0 software an ion is placed in a virtual drift tube with electric field, where it is free to rotate and translate upon collision. The research notably uncovers the role of rotational degrees of freedom in isotopomer separation, a previously underexplored area.</p><p dir="ltr">To ascertain the effect of the vibrational DoF and differentiate from the ion’s structural expansion and heating resulting from energetic collisions, a combined simulation of ion mobility and molecular dynamics (IM-MD) was performed. This analysis revealed that structural expansion plays a dominant role for the cause of deviation at high E/n, to such an extent that the vibrational DoF (or inelastic collisions) can normally be disregarded. Moreover, the research also indicates that using a combination of IM-MD simulation, one can identify accurate gas-phase structure of the ion at any temperature from a pool of probable structures.</p><p dir="ltr">Guided by these conclusions, the research now takes a significant step forward by aiming to accurately characterize protein structures in the gas phase using IM-MD simulation. Traditional MD simulations provide larger structures since the force field is not optimized for the gas-phase simulation. To address this, a biasing force towards the center of the protein is applied, compressing it. This method efficiently explores multiple feasible configurations, including those obscured by energy barriers. This strategy generated structures that closely align with the experimental evidence.</p>

Mechanics of structure genome (MSG) is a unified homogenization theory that provides constitutive modeling of three-dimensional (3D) continua, beams and plates. In present work, the author extends the MSG to study the buckling of structures such as stiffened and sandwich panels. Such structures are usually slender or flat and easily buckle under compressive loads or bending moments which may result in catastrophic failure.<div><br><div>Buckling studies of stiffened and sandwich panels are found to be scattered. Most of the existed theories employ unnecessary assumptions or only apply to certain types of structures. There are few unified approaches that are capable of studying the buckling of different kinds of structures altogether. The main improvements of current approach compared with other methods in the literature are avoiding unnecessary assumptions, the capability of predicting all possible buckling modes including the global and local buckling modes, and the potential in studying the buckling of various types of structures.<br></div><div><br></div><div>For global buckling that features small local rotations, MSG mathematically decouples the 3D geometrical nonlinear problem into a linear constitutive modeling using structure genome (SG) and a geometrical nonlinear problem defined in a macroscopic structure. As a result, the original structures are simplified as macroscopic structures such as beams, plates or continua with effective properties, and the global buckling modes are predicted on macroscopic structures. For local buckling that features finite local rotations, Green strain is introduced into the MSG theory to achieve geometrically nonlinear constitutive modeling. Newton’s method is used to solve the nonlinear equilibrium equations for fluctuating functions. To find the bifurcated fluctuating functions, the fluctuating functions are then perturbed under the Bloch-periodic boundary conditions. The bifurcation is found when the tangent stiffness associated with the perturbed fluctuating functions becomes singular. Moreover, the arc-length method is introduced to solve the nonlinear equilibrium equations for post-local-buckling predictions because of its robustness. The imperfection is included in the form of geometrical imperfection by superimposing the scaled buckling modes in linear perturbation analysis on mesh.<br></div><div><br></div><div>Extensive validation case studies are carried out to assess the accuracy of the MSG theory in global buckling analysis and post-global-buckling analysis, and assess the accuracy of the extended MSG theory in local buckling and post-local-buckling analysis. Results using MSG theory and extended MSG theory in buckling analysis are compared with direct numerical solutions such as 3D FEA results and results in literature. Parametric studies are performed to reveal the relative influence of selective geometric parameters on buckling behaviors. The extended MSG theory is also compared with representative volume element (RVE) analysis with Bloch-periodic boundary conditions using commercial finite element packages such as Abaqus to assess the efficiency and accuracy of the present approach.<br></div></div>