Modern geodynamic modeling is more complex than ever, and has been used to answer questions about Earth pertaining to the dynamics of the convecting mantle and core, layers humans have never directly interacted with. While the insights gleaned from these models cannot be argued, it is important to ensure calculations are understood and behaving correctly according to known math and physics. Here I perform several thermal 3-D spherical shell tests using the geodynamic code ASPECT, and compare the results against the legacy code CitcomS. I find that these two codes match to within 1.0% using a number of parameters. The application of geodynamic modeling is also traditionally to expand our understanding of Earth; however, even with a scarcity of data modern methods can provide insight into other planetary bodies. I use machine learning to show that coronae, circular features on the surface of the planet Venus, are not randomly distributed. I suggest the idea of coronae being fed by secondary mantle plumes in connected clusters. The entirety of the Venusian surface is poorly understood as well, with a large percentage being topographically smooth and much younger than the planet's hypothesized age. I use modeling to test the hypothesis of a large impact being responsible for a major resurfacing event in Venus's history, and find three distinct scenarios following impact: relatively little change, some localized change evolving into resurfacing through geologic time, or large-scale overturn and injection of heat deep into the Venusian mantle. / Doctor of Philosophy / Modern geodynamic modeling has been used to answer questions about Earth in wide-ranging fields. Despite technological improvements, it is important to ensure the calculations are understood and behaving correctly. Here I perform several tests using a code called ASPECT and compare the results against another code, CitcomS. I find that the two codes are in good agreement. Application of these techniques is also traditionally done for Earth, but modern methods can provide insight into other planets or moons as well. Coronae are circular features on the surface of Venus that are poorly understood. I use machine learning to show that these are not randomly distributed, and suggest a mechanism for the formation of clusters of coronae. The surface of Venus is also strange: it is both too flat and too young based on current ideas in planetary science. I use modeling to test whether a large impact could cause the details of Venus's surface we see today.

Gas-solid flow is fundamental to many industrial processes. Extensive experimental and numerical studies have been devoted to understand the interphase momentum and heat transfer in these systems. Most of the studies have focused on spherical particle shapes, however, in most natural and industrial processes, the particle shape is seldom spherical. In fact, particle shape is one of the important parameters that can have a significant impact on momentum, heat and mass transfer, which are fundamental to all processes. In this study particle-resolved simulations are performed to study momentum and heat transfer in flow through a fixed random assembly of ellipsoidal particles with sphericity of 0.887. The incompressible Navier-Stokes equations are solved using the Immersed Boundary Method (IBM). A Framework for generating particle assembly is developed using physics engine PhysX. High-order boundary conditions are developed for immersed boundary method to resolve the heat transfer in the vicinity of fluid/particle boundary with better accuracy. A complete framework using particle-resolved simulation study assembly of particles with any shape is developed. The drag force of spherical particles and ellipsoid particles are investigated. Available correlations are evaluated based on simulation results and recommendations are made regarding the best combinations. The heat transfer in assembly of ellipsoidal particle is investigated, and a correlation is proposed for the particle shape studied. The lift force, lateral force and torque of ellipsoid particles in assembly and their variations are quantitatively presented and it is shown that under certain conditions these forces and torques cannot be neglected as is done in the larger literature. / Ph. D.

The research described in this dissertation mainly covers the development of novel technologies for co-crystallisation along with the discovering of plumbagin co-crystal and thermodynamic interrelationship between the co-crystal polymorphs. Co-crystallisation is a fast growing field in the area of crystal design and has shown potential advantages in the field of pharmaceutical. Currently, many research groups are working on the development of new technologies for the synthesis of pure and stoichiometrically controlled co-crystals. In present study, three novel technologies have been developed for co-crystallisation, which include microwave assisted co-crystallisation, spherical crystallisation and microwave assisted sub-critical water processing. The microwave assisted co-crystallisation is a slurry based technology where, effects of drug solubility and dielectric properties of the solvent were investigated using caffeine / maleic acid as a model co-crystal pair. The mechanism of co-crystallisation under microwave irradiation has been proposed. The co-crystals of plumbagin with improved solubility were obtained with the coformers such as hydroquinone, resorcinol and urea using microwave assisted co-crystallisation technique. The spherical crystallisation technology was developed for co-crystallisation of carbamazepine / saccharin co-crystal pair and demonstrated its application for polymorphic control and as a potential technique for the purification of desired crystal form through surface energetic based separation. The thermodynamic interrelationship between Form I and Form II of carbamazepine / saccharin co-crystal was studied using different thermodynamic tests. The results obtained suggest that the carbamazepine / saccharin co-crystal polymorphs are monotropic. Microwave assisted sub-critical water processing has been explored as a green technology for the synthesis of co-crystals. Carbamazepine / saccharin co-crystal pair has been used as a model pair and effects of processing variables on the resulting crystal form and degradation of an API have been studied.

No / We address the problem of recognition and growth of ice nuclei in simulation of supercooled bulk water. Bond orientation order parameters based on the spherical harmonics analysis are shown to be ineffective when applied to ice nucleation. Here we present an alternative method which robustly differentiates between hexagonal and cubic ice forms. The method is based on accumulation of the maximum projection of bond orientations onto a set of predetermined vectors, where different terms can contribute with opposite signs with the result that the irrelevant or incompatible molecular arrangements are damped out. We also introduce an effective cluster size by assigning a quality weight to each molecule in an ice-like cluster. We employ our cluster analysis in Monte Carlo simulation of homogeneous ice formation. Replica-exchange umbrella sampling is used for biasing the growth of the largest cluster and calculating the associated free energy barrier. Our results suggest that the ice formation can be seen as a two-stage process. Initially, short tetrahedrally arranged threads and rings are present; these become correlated and form a diffuse ice-genic network. Later, hydrogen bond arrangements within the amorphous ice-like structure gradually settle down and simultaneously `tune-up¿ nearby water molecules. As a result, a well-shaped ice core emerges and spreads throughout the system. The process is very slow and diverse owing to the rough energetic landscape and sluggish molecular motion in supercooled water, while large configurational fluctuations are needed for crystallization to occur. In the small systems studied so far the highly cooperative molecular rearrangements eventually lead to a relatively fast percolation of the forming ice structure through the periodic boundaries, which inevitably affects the simulation results. / EPSRC

Les ombres sont un élément important pour la compréhension d'une scène. Grâce à elles, il est possible de résoudre des situations autrement ambigües, notamment concernant les mouvements, ou encore les positions relatives des objets de la scène. Il y a principalement deux types d'ombres: des ombres dures, aux limites très nettes, qui résultent souvent de lumières ponctuelles ou directionnelles; et des ombres douces, plus floues, qui contribuent à l'atmosphère et à la qualité visuelle de la scène. Les ombres douces résultent de grandes sources de lumière, comme des cartes environnementales, et sont difficiles à échantillonner efficacement en temps réel. Lorsque l'interactivité est prioritaire sur la qualité, des méthodes d'approximation peuvent être utilisées pour améliorer le rendu d'une scène à moindre coût en temps de calcul. Nous calculons interactivement les ombres douces résultant de sources de lumière environnementales, pour des scènes composées d'objets en mouvement et d'un champ de hauteurs dynamique. Notre méthode enrichit la méthode d'exponentiation des harmoniques sphériques, jusque là limitée aux bloqueurs sphériques, pour pouvoir traiter des champs de hauteurs. Nous ajoutons également une représentation pour les BRDFs diffuses et glossy. Nous pouvons ainsi combiner les visibilités et BRDFs dans un même espace, afin de calculer efficacement les ombres douces et les réflexions de scènes complexes. Un algorithme hybride, qui associe les visibilités en espace écran et en espace objet, permet de découpler la complexité des ombres de la complexité de la scène. / Shadows provide important visual cues to a viewer about the relative positions of objects in a scene, as well as certain properties of the lighting in an environment, such as orientation, size, and intensity. The importance of shadows in visual simulations is even more striking when any element of an environment, such as characters in a scene or the light sources themselves, are animated over time. The simulation of so-called "hard" shadows from small point or directional light sources is a very mature field in computer graphics, with many concrete and well-established solutions. On the other hand, efficiently approximating the shadowing effects from larger "area" light sources, such as ceiling lights or environment maps captured from the real world, remains an open problem. Indeed, in many applications, the availability of a high-performance solution to this problem trumps the need for an accurate solution. Our work aims to solve the problem of approximating soft shadows interactively, in scenes where the geometric elements and lighting are both allowed to be animated over time. We decompose dynamic scene elements into deformable objects, approximated with a collection of non-deformable animated spheres, and height field geometry. By leveraging a novel spherical harmonic basis-space exponentiation formulation, we are able to very quickly accumulate the shadowing effects from these many dynamic blockers, while also encoding their local reflectance behaviour in a similar reduced basis representation. Our proof-of-concept implementation uses a hybrid, multi-resolution image- and object-space visibility marching algorithm that decouples geometric complexity from radiometric complexity. We demonstrate our method on several scenes with dynamic blockers and complex illumination.

Le détecteur proportionnel sphérique gazeux, SPC (Spherical Proportional Counter), est un nouveau concept de détecteur de particules. Ses principales caractéristiques sont : un seuil très bas en énergie indépendant du volume (faible capacité électronique), une bonne résolution en énergie, une grande robustesse et une seule voie de lecture. SEDINE, un détecteur bas bruit de fond, destiné à la recherche de matière noire légère, a été fabriqué et installé au Laboratoire Souterrain de Modane. Il est actuellement opérationnel et vise à mesurer les évènements rares à bas seuil en énergie. La sensibilité dans la détection d’événements rares étant à basse énergie directement corrélée au niveau du bruit de fond du détecteur, la diminution du seuil en énergie ainsi que celle du bruit de fond ont été la problématique principale de cette thèse. Un effort important a été consacré à la mise en opération du dispositif expérimental. Plusieurs paramètres de détection ont été optimisés : homogénéité du champ électrique dans le volume de l’enceinte, tenue aux étincelles, niveau du bruit de fond électronique et l’étanchéité du détecteur. Le détecteur a été optimisé pour assurer un fonctionnement avec un gain stable à haute pression. La modification du blindage, les nettoyages de l’enceinte du détecteur et l’ajout d’une tente anti-Radon ont permis de réduire significativement le bruit de fond de SEDINE. Les progrès accomplis ont permis d’augmenter la sensibilité du détecteur à basse énergie à une valeur comparable, pour des WIMPs à basse masse, aux autres expériences de recherche souterraines. Nous présentons donc des résultats avec un bruit de fond mesuré, dans la région du keV, qui nous permet de donner une figure d’exclusion compétitive pour la production de la matière noire légère. / The Spherical gaseous detector (or Spherical Proportional Counter, SPC) is a novel type of a particle detector, with a broad range of applications. Its main features in- clude a very low energy threshold which is independent of the volume (due to its very low capacitance), a good energy resolution, robustness and a single detection readout channel. SEDINE, a low background detector installed at the underground site of Laboratoire Souterrain de Modane is currently being operated and aims at measuring events at a very low energy threshold, around 40 eV. The sensitivity for the rare events detection at low energy is correlated to the detector background and to the decreasing the level of energy threshold, which was the main point of this thesis. A major effort has been devoted to the operating of the experimental detector. Several detection parameters were optimized: the electric field homogeneity in the sphere, keeping clear of sparks, the electronic noise level and the leak rate of the detector. The detector is optimized for operation with a high pressure stable gain. The modification of the shield, cleanings of the detector and the addition of an anti-Radon tent have significantly reduced the background of SEDINE. Progress has increased the sensitivity of the detector at low energy up to a value comparable to the results other underground research experiences for the low mass WIMPs. We will present the results with a measured background in the region of keV, which has allowed us to show a competitive figure of exclusion for the production of light dark matter.

Όταν ηλεκρομαγνητική (ΗΜ) ακτινοβολία, προερχόμενη από κάποια πηγή, προσπίπτει σε σύνολο από σωμάτια τότε λαμβάνουν χώρα δύο φαινόμενα. Πρώτον, ασκούνται δυνάμεις στα σωμάτια οι οποίες οφείλονται αποκλειστικά στην σκέδαση της ΗΜ ακτινοβολίας της πηγής από αυτά. Οι δυνάμεις αυτές ονομάζονται Optical Trapping Forces. Δεύτερον, τα ίδια τα σωμάτια σκεδάζοντας την ΗΜ ακτινοβολία της πηγής, λειτουργούν και αυτά ως πηγές ακτινοβολίας. Έτσι ασκούν δυνάμεις το ένα στο άλλο. Οι δυνάμεις αυτές ονομάζονται Optical Binding Forces. H παράλληλη δράση των δύο αυτών ειδών δυνάμεων έχει ως αποτέλεσμα την δημιουργία ευσταθών δομών από τα σωμάτια. Προκειμένου την θεωρητική πρόβλεψη των δομών που αναπτύσσονται, χρειαζόμαστε έναν ταχύτατο αλγόριθμο υπολογισμού των δυνάμεων. Ο πιο ταχύς αλγόριθμος θα είναι το αποτέλεσμα της εύρεσης ενός αναλυτικού τύπου υπολογισμού των δυνάμεων. Η κατασκευή και η παρουσίαση του αναλυτικού τύπου αυτού είναι και το περιεχόμενο της εργασίας που ακολουθεί. / When the electromagnetic radiation, originating from a source, meets an ensemble of particles, there are two phenomena which take place. First, there are forces acting on these particles due exclusively to the scattering of the electromagnetic radiation from the particles. These are the so-called “Optical Trapping Forces”. Second, particles themselves act as sources of radiation since they scatter the radiation, and they exert forces one to another. These are the so-called “Optical Binding Forces”. The coexistence of these two different forces results in the creation of stable structures where the particles are self-organized. To achieve the theoretical prediction of these structures, we need a very efficient algorithm to calculate the forces. The fastest possible and thus more efficient algorithm originates from the analytical formula of the forces. The construction and the solution of the forces analytical formula is the content of this research work.

No description available.

<p dir="ltr">Rolling element bearings (REBs) are common components in rotating equipment. They are used to carry loads and allow for rotation and misalignments with minimal friction. There exists a wide variety of ball and roller bearings that are suited for a wide variety of applications. All varieties of REBs operate with the same fundamental principles: force transferred from the shaft is applied to the inner race of a bearing, distributed among the rolling elements, and passed on through the outer race to the bearing housing. Load distribution among the rolling elements and the dynamic performance of the bearing is dependent on the bearing’s specifications and operating conditions. Bearing-housing and inner race-shaft fit classifications also control the bearing radial internal clearance (RIC), which eventually affects the bearing performance and load transferred to the housing.</p><p dir="ltr">This thesis experimentally and analytically investigates the load distribution and dynamic performance of rolling elements and investigates roller slip, tilt, and skew in a spherical roller bearing (SRB) under various combinations of loads and speeds. In order to have better insight into the effect of flexible housing and shaft on load distribution and dynamics of REBs, it was experimentally investigated the variation of inner race-shaft and outer race-housing interfaces on load and pressure maps at the bearing-housing interface for four different varieties of rolling element bearing: deep groove ball bearings, angular contact ball bearings, cylindrical roller bearings, and spherical roller bearings. Moreover, an integrated rotor-bearing housing system model developed to examine the behaviors of the rotor, bearing, and housing operating under various conditions.</p><p dir="ltr">In order to gain a deeper understanding of the dynamic behavior of REBs, a full six degree of freedom SRB dynamic model was developed in MSC ADAMS software. C++ based ADAMS/Solver subroutines, called dynamic bearing model (DBM), were developed and incorporated in ADAMS to compute reaction forces and moments in a rolling element bearing. DBM is based on the discrete element method (DEM), which assumes each of the bearing elements (i.e., rolling elements, cage, inner race, and outer race) to be a rigid body with six degrees-of freedom (DOF) in a three-dimensional space. A novel test rig (spherical roller bearing test rig, SRBTR) was also designed and developed to investigate load distribution and roller slip, tilt, and skew in an SRB. The test rig utilized a double-row SRB and was designed to allow for direct visual access to each row using a high-speed camera. The dynamic behavior of the rollers was corroborated with the developed analytical model. The experimental and analytical results indicate that the roller tilt angle increases with axial load, remains constant with speed, and decreases with increasing radial load when the roller is located in the load zone. Furthermore, roller skew in the load zone increases with axial load and shaft speed; however, it decreases with the radial load. The results indicate that when the radial-to-axial load ratio is greater than 4, roller tilt and skew are minimized. Due to roller intermittent slip and roller cage pocket collision in the unload zone, tilt and skew become unpredictable. The magnitude of the tilt and skew in the unload zone is directly related to the roller-race and roller-cage pocket clearances, respectively. Another test rig (pressure mapping test rig, PMTR) was designed to solely investigate how bearing-housing and inner race-shaft interfaces affect the load distribution in REBs. Thin film pressure sensors were utilized and placed around the perimeter of the test bearings inside of a housing to experimentally evaluate the pressure distribution between REBs and a housing under different loads and bearing-shaft and bearing-housing interfaces. Pressure map results were used to evaluate the effect of radial internal clearance on the load distribution of different bearing types. Pressure map results confirmed that the amplitude of load variation reduces with the bearing internal clearance. The thin film sensor system was also used to investigate the circumferential load distribution on the housing.</p><p dir="ltr">Previous ADAMS bearing models have assumed the bearing outer race to be fixed to the ground and the bearing inner race to be attached to a rigid shaft. In order to develop a more realistic and versatile bearing simulation tool, ADAMS bearing models were combined with flexible housings and rotor. To achieve an integrated rotor-bearing housing system model, the ADAMS bearing model was coupled through a set of interface points using component-mode-synthesis (CMS) for the rotor and housing model. The bearing outer races were discretized into multiple nodes to compute the force and deformation at the bearing housing conformal contact as well as to minimize the computational requirements associated with the conformal contact problems. The integrated model was then utilized to investigate the effects of rotor flexibility in the bearing rotor system and the effect of bearing clearance and housing clearance on bearing dynamics. It was demonstrated that the flexibility of the rotor has a significant effect on bearing element motion and dynamics. The results also indicated that depending on the bearing type, the shaft deflection can induce a moment within the bearing that is not readily identifiable from elementary theory. The results showed that the flexible housing undergoes deformations that create ovality in the bearing housing, thus affecting bearing dynamics. The model was also used to investigate bearing performance in a miniature wind turbine main shaft, utilizing a combination of SRB and cylindrical roller bearing (CRB) ADAMS models. Results suggest that the axial-to-radial load ratio should be less than the tangent of the SRB contact angle to avoid premature failure due to rollers sliding in the SRB as well as detrimental parallel misalignment in the CRB.</p>

The wall effect is known to present difficulties when attempting to predict the pressure drop over randomly packed beds. The Nuclear Safety Standard Commission, “Kerntechnischer Auss-chuss" (KTA), made considerable efforts to develop an equation which predicts the pressure drop over cylindrical randomly packed beds consisting of mono-sized spheres. The KTA was able to estimate a limiting line, which defines the region for which the wall effect is negligible, however the theoretical basis for this line is unclear. The goal of this investigation was to determine the validity of the KTA limiting line, using an explicit approach. Packed beds were generated using Discrete Element Modelling (DEM), and the flow through the beds simulated using Computational Fluid Dynamics (CFD). STAR-CCM+R was used for both DEM and CFD operations, and the methods developed for this explicit approach were validated with empirical data. The KTA correlation predictions for friction factors were com- pared with the CFD results, as well as the predictions from a few other correlations. The KTA correlation predictions for friction factors did not correspond well with the CFD results at low aspect ratios and low modified Reynolds numbers, due to the influence of the wall effect. The KTA limiting line was found to be valid, but not exact. A new limiting line for the KTA correlation was suggested, however the new limiting line improved little on the existing line and was the result of some major assumptions. In order to improve the determination of the position of the KTA limiting line further, criteria need to be established which determine how small the error in predicted friction factor must be before the KTA correlation can be accepted as accurate. / MIng (Nuclear Engineering), North-West University, Potchefstroom Campus, 2014