<p>Discrete element method (DEM) modeling is a common way to model particulate systems and processes. Since the number of particles in most pharmaceutical processes is incredibly large, modeling these substantial magnitudes of particles individually using DEM is not computationally reasonable. To simplify the DEM modeling, agglomerates or groups of particles are modeled instead. This change creates a disconnect between the real particle parameter values and the simulated particle parameter values. Thus, efficient and accurate calibration is needed for effective modeling. </p> <p>The methodology proposed in this thesis utilized a single commonly used bulk flowability measurement device, an annular shear cell, to calibrate for these DEM parameters with the help of dimensional analysis, design of experiments, and statistical tools. Three bulk responses were studied from the ring shear cell: the incipient yield internal friction angle, the critical state internal friction angle, and the bulk cohesion. The most important DEM parameters were isolated and subjected to a dimensional analysis to increase the generality of the results. A modified full-factorial study was then set up using the identified dimensionless parameters. The final calibration results were then validated using an independent flow through an orifice test using a Flodex^TM. </p> <p>This thesis demonstrates this proposed calibration methodology using three different powder samples, lactose, (hydroxypropyl) methyl cellulose (HPMC), and ABT-089. Using the DEM simulation results and the experimental measurements, predictive models were created for all three powder samples. For HPMC, the calibration errors were large while using spherical particles, so a non-spherical particle shape was introduced using the glued-sphere model in DEM. The calibration process was repeated with simulated non-spherical particles with an aspect ratio of two to create a new model for HPMC. </p> <p>The overall calibration procedure and the three models, when validated with the Flodex simulations and measurements, successfully predicted the Flodex results within one Flowability index range for all three powder samples. This demonstrates that this methodology can be used to successfully calibrate various DEM simulation parameters.</p>

<p dir="ltr">During agricultural production, grain damage is a persistent problem that reduces grain quality. The goal of this study is to develop mechanics-based models that can accurately predict grain damage caused by mechanical handling processes and validate the models with lab-scale and industrial-scale test systems.</p><p dir="ltr">A discrete element method (DEM) simulation was developed to predict the impact damage of corn kernels in a Stein breakage tester. The DEM model relied on an empirically generated, three-parameter Weibull distribution describing the damage probability of repeated impacts. It was found that the DEM model was able to give good predictions on the kernel damage fraction for different sample sizes and operating times. The root-mean-square deviation between the damage fractions acquired from the simulation and experiment is 0.05. A sensitivity analysis was performed to study the effects of material and interaction properties on damage fraction. It was found that damage resistance parameters, coefficients of restitution, and particle shape representation had a significant effect on damage fraction. The statistics of the number of contacts and impact velocity were collected in the simulation to interpret the results of sensitivity analysis at the contact level. The locations where the damage occurs on the particle and in the operating device were also predicted by the model.</p><p dir="ltr">In addition to impact damage, another major type of grain damage is compression damage caused by mechanical harvesting and handling processes. A mechanistic model was developed to predict the compression damage of corn kernels using the DEM. The critical model input parameters were determined using a combination of single kernel direct measurements and bulk kernel calibration tests. The Young's modulus was measured with a single kernel compression test and verified with a bulk kernel compression test. An innovative approach was proposed to calibrate the average failure stress using a bulk kernel compression test. After implementation of the model, a validation test was performed using a Victoria mill. Comparing the simulation and the experimental results demonstrated that the simulation gave a good prediction of the damage fraction and the location of the damage when the von Mises stress damage criterion with a variable damage threshold was used. A sensitivity analysis was conducted to study the effects of selected model input parameters, including particle shape, Young's modulus, particle-particle coefficient of friction, particle-boundary coefficient of friction, particle-boundary coefficient of restitution, and damage criterion.</p><p dir="ltr">An industrial-scale handling system was designed and built to validate the DEM-based grain impact damage model. The low moisture content corn and soybean samples were handled through the system at three impeller speed levels and two feed rate levels, and the amount of damage caused by handling was evaluated. DEM simulations with the impact damage model were constructed and run under the corresponding test conditions. The experimental results showed that grain damage increased with increasing impeller speed and decreasing feed rate, which aligned with the model predictions. The simulated damage fraction values were larger than the experimental measurements when the experimentally-measured DEM input parameters were used. The simulation predictions can be significantly improved by decreasing the particle-boundary coefficient of restitution (PB COR). The mean absolute error between the simulation and experimental results decreased from 0.14 to 0.02 for the corn tests and from 0.05 to 0.01 for the soybean tests after the reduction of PB COR.</p><p dir="ltr">The developed damage models can accurately predict the amount of grain damage and the locations where the damage occur within a grain handling system. The models are expected to be useful in providing guidance on designing and operating grain handling processes to minimize kernel damage and, thus, improve grain quality. To further improve the performance of the model, the methods that accurately and efficiently determine the model input parameters need to be explored. In addition, in this work, the models were only applied to corn and soybeans at specific conditions. The applicability of the model to other types of grain, such as rice, or other grain conditions, such as wet corn, should be investigated.</p>

Le comportement mécanique en cisaillement sous contrainte normale constante de joints rocheux est étudié en utilisant une approche numérique par éléments discrets (DEM Discrete Element Model). Les influences respectives de la rugosité des surfaces des joints, de l'élasticité des épontes, de la rupture des aspérités de surface et du niveau de contrainte de compression sur les comportements en fermeture et cisaillement des joints rocheux sont particulièrement analysées. Pour la première fois la rugosité des joints considérée comme auto-affine est utilisée avec DEM pour étudier le frottement des joints rocheux. Cette rugosité est décrite par l’intermédiaire de trois paramètres :exposant de rugosité auto-affine, longueur de corrélation auto-affine et variance des fluctuations de hauteur. Sur la base d’un algorithme fondé sur la méthode spectrale, huit surfaces auto-affines isotropes correspondant à différentes rugosités ont été générées. Ces surfaces numériques sont utilisées comme moules permettant de générer les surfaces composées d’éléments discrets utilisées dans la suite de l’étude. La modélisation par éléments discrets s’appuie sur une calibration des propriétés élastiques effectuée à partir d’un volume élémentaire représentatif suivie de l’implémentation d’un critère elliptique de contraintes de rupture (au niveau des lois d’union entre éléments) permettant de simuler les grandes lignes du comportement quasi-fragile d’un mortier(utilisé lors d’expérimentations antérieures). Sur cette base et une fois les surfaces rugueuses implémentées dans les modèles DEM, les essais de fermeture (test de compression) des huit joints sont effectués sous deux niveaux de contrainte de compression : 14 MPa et 21 MPa. Par la suite, les joints sont cisaillés selon deux directions perpendiculaires. Pour chaque direction de cisaillement et chaque niveau de contrainte de compression, les joints sont testés en utilisant trois modèles mécaniques différents : 1) modèle rigide dans lequel, à l’exception des surfaces de joint en contact,les épontes ne peuvent pas se déformer, 2) modèle élastique dans lequel les épontes peuvent se déformer dans leur volume et 3) modèle élastique-fracture dans lequel les épontes peuvent se déformer dans leur volume et les liens entre les particules peuvent rompre selon le critère elliptique de contrainte. L'utilisation de ces trois modèles mécaniques différents permet d'étudier de façon systématique l'influence de la rugosité seule (modèle rigide), l'influence de l'élasticité et de la rugosité (modèle élastique) et enfin, l'effet combiné de la rugosité, de l'élasticité et de la rupture(modèle élastique-fracture). L’étude des résultats obtenus lors des simulations DEM est accompagnée d’une analyse énergétique permettant d’estimer l’évolution de l’énergie élastique stockée dans le système, de l’énergie de friction, du travail associé à la dilatance du joint et de l’énergie dissipée au cours de l’essai de cisaillement. / The shear behavior of rock joints under constant normal stress is studied using Discrete Element Method (DEM). The respective influences of joint surface roughness, elasticity of medium, fracture of surface asperities, and level of compression load on the closure and shear behaviors of rock joints are particularly analyzed. For the first time the roughness of the joints considered as self-affine is use dwith DEM to study the friction of rock joints, the roughness is described through three parameters:self-affine roughness exponent, self-affine correlation length and height variance. Using a numerical algorithm based on spectral method, eight isotropic self-affine surfaces corresponding to different roughness are generated. Latter, numerical surfaces are used as molds to generate the discrete elements surfaces. The discrete element modeling is premised on a preliminary calibration of the elastic properties performed on a representative elementary volume and on the implementation of the fracture properties (elliptic fracture criterion expressed in stress) describing with a reasonable accuracy the quasi-brittle fracture behavior of mortar (used in previous experimental tests). On this basis and once the roughness surfaces implemented in DEM, the simulations of the compression/closure test are performed on the eight joints and this for two compression stress levels: 14 MPa and 21 MPa. Then, the eight DEM joints are sheared along two perpendicular directions. For each shear direction and each level of compression stress, the joints are tested through three different mechanical models: 1) rigid model in which the medium cannot deform excepted at the contact surface of joints, 2) elastic model in which the medium can deform in its volume and 3) elastic-fracture model in which the medium can deform in its volume and the bondsbetween discrete elements can failed according to the elliptic fracture criterion. The use of these three mechanical models allows studying systematically the influence of the roughness alone (rigidmodel), the influence of elasticity and roughness (elastic model) and finally, the combined effect ofthe joint roughness, of the elasticity and of the fracture (elastic-fracture model). The study of the results obtained from the DEM simulations is followed by an energetic analysis allowing theestimation of the evolutions, as a function of the shear displacement, of the elastic energy stored inthe system, of the friction energy, of the work related to the joint dilatancy and of the energy dissipated by internal damping of the DEM. / En esta tesis se estudia la fricción en juntas rocosas utilizando el Método de Elementos Discretos (DEM). En particular, se estudia la influencia de la rugosidad de las superficies de la junta, la elasticidad, la fractura, y el nivel de carga de compresión sobre el comportamiento de cierre y de cizalla de las juntas rocosas. Por primera vez la rugosidad de las juntas considerada como auto-afín esutilizada para estudiar la fricción de juntas rocosas, la rugosidad se describe mediante tres parámetros: el exponente de rugosidad, la longitud de correlación auto-afín y la varianza de alturas. Mediante un algoritmo de computadora basado en métodos espectrales, ocho superficies autoafines isotrópicas con diferente rugosidad fueron creadas. Posteriormente, las ocho superficies fueron utilizadas como moldes para generar las juntas utilizando elementos discretos. Antes de realizar las simulaciones de compresión y cizallaura, se calibraron las propiedades elásticas y defractura (criterio de fractura elíptico basado en esfuerzos) de las juntas numéricas a los datos experimentales (obtenidos previamente) de unas muestras de mortero mediante la utilización de un volumen elemental representativo (REV). Una vez que las propiedades mecánicas de las juntas se obtuvieron mediante la calibración del REV, se realizaron las pruebas de cierre (prueba de compresión) de las ocho juntas DEM. Se utilizaron dos niveles de esfuerzo de compresión para laspruebas de cierre: 14 MPa y 21 MPa. Después, las ocho juntas DEM fueron cizalladas en dos direcciones mutuamente perpendiculares. Para cada dirección de cizalla y cada nivel de esfuerzo decompresión (14 y 21 MPa), las juntas fueron cizalladas usando uno de los tres modelos mecánicos siguientes: 1) un modelo rígido, en el que las juntas no se pueden deformar, excepto en su superficie,2) un modelo puramente elástico, en el que las juntas se pueden deformar en todo su volumen y 3)un modelo elástico con fractura en el que las juntas se pueden deformar en su volumen y, si elesfuerzo sobre las uniones entre partículas excede cierto nivel de esfuerzo máximo, las uniones se rompen de una manera irreversible. El uso de estos tres modelos mecánicos nos permitirá estudiar de manera sistemática: la influencia de la rugosidad (modelo rígido), la influencia de la elasticidad y rugosidad (modelo puramente elástico) y, finalmente, el efecto combinado de la rugosidad de las juntas, la elasticidad y la fractura (modelo elástico con fractura). El estudio de los resultados obtenidos de las simulaciones DEM es seguido por una análisis energético el cual permite estudiar la evolución de los diferentes tipos de energía en función del desplazamiento de cizalla: energía elástica almacenada en el sistema, energía de fricción entre elementos discretos, el trabajo relacionado conla dilatación de la junta y la energía disipada por el amortiguamiento interno del DEM.

<p>A procedure for calibrating a discrete element (DE) computational soil model for various moisture contents using a conventional Asperity-Spring friction modeling technique is presented in this thesis. The procedure is based on the outcomes of two physical soil experiments:</p> <p>(1) Compression and (2) unconfined shear strength at various levels of normal stress and normal pre-stress. The Compression test is used to calibrate the DE soil plastic strain and elastic strain as a function of Compressive stress. To calibrate the DE inter-particle friction coefficient and adhesion stress as a function of soil plastic strain, the unconfined shear test is used. This thesis describes the experimental test devices and test procedures used to perform the physical terramechanical experiments. The calibration procedure for the DE soil model is demonstrated in this thesis using two types of soil: sand-silt (2NS Sand) and silt-clay(Fine Grain Soil) over 5 different moisture contents: 0%, 4%, 8%, 12%, and 16%. The DE based models response are then validated by comparing them to experimental pressure-sinkage results for circular disks and cones for those two types of soil over 5 different moisture contents. The Mean Absolute  Percentage Error (MAPE) during the compression calibration was 26.9% whereas during the unconfined shear calibration, the MAPE was calculated to be 11.38%. Hence, the overall MAPE was calculated to be 19.34% for the entire calibration phase.</p>