In this thesis, we present a new approach to rendering deforming textured surfaces that takes into account variations in elasticity of the materials represented in the texture. Our approach is based on dynamically warping the parameterisation so that parameterisation distortion in a deformed pose is locally similar to the rest pose; this similarity results in apparent rigidity of the mapped texture material. The warps are also weighted, so that users have control over what appears rigid and what not. Our algorithms achieve real-time generation of warps, including their application in rendering the textured surfaces. A key factor to the achieved performance is the exploitation of the parallel nature of local optimisations by implementing the algorithms on the GPU. We demonstrate our approach with several example applications. We show warps on models using standard texture mapping as well as Ptex. We also show warps using static or dynamic/procedural texture detail, while the surface that it is mapped on deforms. A variety of use-cases is also provided: generating warps for looping animations, generating out-of-core warps of film-quality assets, approximating high-resolution warps with lower-resolution texture-space Linear Blend Skinning and dynamically preserving texture features of a model being interactively edited by an artist.

No description available.

The aim of this thesis is to replace the intractable problem of using discrete flow models within large vascular networks with a suitably parameterised and tractable continuum perfusion model. Through this work, we directly address the hypothesis that discrete vascular data can be incorporated within continuum perfusion models via spatially-averaged parameterisation techniques. Chapter 1 reviews biological perfusion from both clinical and computational modelling perspectives, with a particular focus on myocardial perfusion. In Chapter 2, a synthetic 3D vascular network was constructed, which was controllable in terms of its size and properties. A multi-compartment static Darcy perfusion model of this discrete system was parameterised via a number of techniques. Permeabilities were derived using: (i) porosity-scaled isotropic (ϕI); (ii) Huyghe and Van Campen (HvC); and (iii) projected-PCA parameterisation methods. It was found that HvC permeabilities and pressure-coupling fields derived from the discrete data produced the best comparison to the spatially-averaged Poiseuille pressure. In Chapter 3, the construction and analysis of high-resolution anatomical arterial vascular models was undertaken. In Chapter 4, various anatomically-derived vascular networks were used to parameterise our perfusion model, including a microCT-derived rat capillary network, a single arterial subtree, and canine and porcine whole-organ arterial models. Allowing for general-connectivity (as opposed to strictly-hierarchical connectivity) yielded a significant improvement on the continuum model pressure. For the whole-organ model however, it was found that the best results were obtained by using porosity-scaled isotropic permeabilities and anatomically-derived pressure-coupling fields. It was also discovered that naturally occurring small length but relatively large radius vessels were not suitable for the HvC method. In Chapter 5, the suitability of derived parameters for use within a dynamic perfusion model was examined. It was found that the parameters derived from the original static network were adequate for application throughout the cardiac cycle. Chapter 6 presents a concluding discussion, highlighting limitations and future directions to be investigated.

Chiral phosphoric acids are bifunctional catalysts that have the ability to activate electrophiles and nucleophiles through hydrogen bonding, and they have been successful in catalysing highly enantioselective additions of a wide range of nucleophiles to imines. In most literature reports it is not frequently revealed how these catalysts impart enantioselectivity. Thus, the vast majority of time required for reaction development is expended on the optimisation of the catalyst features. The research described here explores the ability of relating computational derived catalyst parameters to enantioselectivity as a means to assess the catalyst features important for enantioinduction. The proposed features are evaluated computationally and summarised into simple qualitative models to understand and predict outcomes of similar reactions. In Chapter 1, I provide an overview of the progress and challenges in the development of chiral phosphoric acid mediated reactions. I highlight leading computational studies that have enabled a greater understanding of how the catalyst imparts reactivity and selectivity. In general, the studies focus on the most effective catalyst and do not do a detailed investigation into the effects of changing the substituents at the 3,3’ positions. Implicating steric effects from reasonably large groups as a key component in imparting enantioselectivity. However, it is clear that they have a more subtle effect. A large group is required but if it is too large poor or unusual results are obtained, making the correct choice of reaction conditions challenging. In Chapter 2, I develop a quantitative assessment of the substituents at the 3,3’ positions. I show in Chapters 3 and 4 that I can use rotation barriers in combination with a novel steric parameter, AREA(θ), to correlate enantioselectivity. By exploiting this finding, the catalyst features important for enantioselectivity can be identified, and this is validated by QM/MM hybrid calculations. Summarising these detailed calculations into a single qualitative model, guides optimal catalyst choice for all seventy-seven literature reactions reporting over 1000 transformations. These mechanistic studies have guided the design of a new catalyst with increased versatility, which is discussed in Chapter 5. Chapter 6 details my study into the effect of the hydroxyl group on the mechanism of transfer hydrogenation of imines derived from ortho-hydroxyacetophenone. I show, using detailed DFT and ONIOM calculations, that transition states of these reactions involve hydrogen bonding from both the hydroxyl group on the imine and the nucleophile’s proton to the phosphate catalyst. In Chapter 7, computational analysis is used to provide insight into the origins of enantioselectivity in chiral phosphoric acid catalysed Friedel-Crafts and Mannich reactions proceeding through monoactivation mechanisms. The final chapter contains an in-depth look into the stereoelectronic effects altering enantioselectivity in the silver-phosphate mediated spirocyclisation reaction involving aromatic ynones. In this study I show that enantioselectivity is governed by the non-covalent interactions between the aromatic group of the ynone and the 3,3’ substituent. I was able to propose synthetic modifications to the substrate used in this reaction, resulting in an improvement in enantioselectivity.

This thesis concerns general improvements to rainfall runoff models and focuses on two particular aspects, namely flood-wave routing in the main channel and consistent parameterisation of the rainfall-runoff process under different degrees of discretization of the catchment. The primary goal is to: 1) describe a general methodology for parameterisation of a rainfall runoff model so that the parameters are consistent across catchments modelled at different discretization scales and 2) develop an improved channel routing technique which takes proper account of the effects of all characteristics of wave motions in the channels. The first of these concerns methods for removing the inconsistency of parameterisation that results from different catchment discretizations in rainfall-runoff models. A stochastic Tokunaga network is developed for dealing with the scaling inconsistence. The problem of network embedding is also discussed. The second is a relatively simple method for the solution of the full dynamic wave equations for one-dimensional channel flow, which accurately simulates the effects of shocks. / PhD Doctorate

Indiana University-Purdue University Indianapolis (IUPUI) / Previous works suggest that 80% to 90% of failures observed in the rotary machines are accounted for fatigue failure. And it is observed that cyclic stresses are more critical than steady stresses when the failure occurred is due to fatigue. One of the most expensive industries involving rotary machines is the Oil and Gas industry. The large drilling tools are used for oil extracts on-shore and off-shore. There are several forces that act on a drilling tool while operating below the earth's surface. Those forces are namely pressure, bending moment and torque. The tool is designed from the baseline model of the former tool in Solidworks and Design Molder. Here load acting due to pressure and torque accounts for steady stress i.e., Mean Stress and loading acting due to bending moment account for fluctuating stress i.e., Alternating Stress. The loading and boundary conditions have been adapted from Halliburton’s previous works for the LWD drill tool to better estimate the size of the largest possible transducer. The fatigue analysis of static load cases is carried out in Ansys Mechanical Workbench 19.0 using static structural analysis. The simulation is run to obtain results for total deformation, equivalent stress, and user-defined results. The component is designed for infinite life to calculate the endurance limit. Shigley guidelines and FKM guidelines are compared as a part of a study to select the best possible approach in the current application. The width of the imaging pocket is varied from 1.25 inches to 2.0 inches to accommodate the largest possible transducer without compromising the structural integrity of the tool. The optimum design is chosen based on the stress life theory criteria namely Gerber theory and Goodman Theory.

Les modèles de prévision opérationnelle du temps résolvent numériquement les équations de la mécanique des fluides en calculant l'évolution de champs (pression, température, humidité, vitesses) définis comme moyennes horizontales à l'échelle des mailles d'une grille (et à différents niveaux verticaux). Les processus d'échelle inférieure à la maille jouent néanmoins un rôle essentiel dans les transferts et les bilans de chaleur, humidité et quantité de mouvement. Les paramétrisations physiques visent à évaluer les termes de source correspondant à ces phénomènes, et apparaissant dans les équations des champs moyens aux points de grille. Lorsque l'on diminue la taille des mailles afin de représenter plus finement l'évolution des phénomènes atmosphériques, certaines hypothèses utilisées dans ces paramétrisations perdent leur validité. Le problème se pose surtout quand la taille des mailles passe en dessous d'une dizaine de kilomètres, se rapprochant de la taille des grands systèmes de nuages convectifs (systèmes orageux, lignes de grain). Ce travail s'inscrit dans le cadre des développements du modèle à mailles fines ARPÈGE ALADIN, utilisé par une douzaine de pays pour l'élaboration de prévisions à courte échéance (jusque 48 heures). Nous décrivons d'abord l'ensemble des paramétrisations physiques du modèle. Suit une analyse détaillée de la paramétrisation actuelle de la convection profonde. Nous présentons également notre contribution personnelle à celle ci, concernant l'entraînement de la quantité de mouvement horizontale dans le nuage convectif. Nous faisons ressortir les principaux points faibles ou hypothèses nécessitant des mailles de grandes dimensions, et dégageons les voies pour de nouveaux développements. Nous approfondissons ensuite deux des aspects sortis de cette discussion: l'usage de variables pronostiques de l'activité convective, et la prise en compte de différences entre l'environnement immédiat du nuage et les valeurs des champs à grande échelle. Ceci nous conduit à la réalisation et la mise en œuvre d'un schéma pronostique de la convection profonde. A ce schéma devraient encore s'ajouter une paramétrisation pronostique des phases condensées suspendues (actuellement en cours de développement par d'autres personnes) et quelques autres améliorations que nous proposons. Des tests de validation et de comportement du schéma pronostique ont été effectués en modèle à aire limitée à différentes résolutions et en modèle global. Dans ce dernier cas l'effet du nouveau schéma sur les bilans globaux est également examiné. Ces expériences apportent un éclairage supplémentaire sur le comportement du schéma convectif et les problèmes de partage entre la schéma de convection profonde et le schéma de précipitation de grande échelle. La présente étude fait donc le point sur le statut actuel des différentes paramétrisations du modèle, et propose des solutions pratiques pour améliorer la qualité de la représentation des phénomènes convectifs. L'utilisation de mailles plus petites que 5 km nécessite enfin de lever l'hypothèse hydrostatique dans les équations de grande échelle, et nous esquissons les raffinements supplémentaires de la paramétrisation possibles dans ce cas.

The tropical cyclone is a majestic, yet violent atmospheric weather system occurring over tropical waters. Their majesty evolves from the significant range of spatial scales they operate over: from the mesoscale, to the larger synoptic-scale. Their associated violent winds and seas, however, are often the cause of damage and destruction for settlements in their path. Between 10/11/07 and 16/11/07, tropical cyclone Sidr formed and intensified into a category 5 hurricane over the southeast tropical waters of the northern Indian Ocean. Sidr tracked west, then north, during the course of its life, and eventually made landfall on 15/11/07, as a category 4 cyclone near the settlement of Barguna, Bangladesh. The storm affected approximately 2.7 million people in Bangladesh, and of that number 4234 were killed. In this study, the dynamics of tropical cyclone Sidr are simulated using version 2.2.1 of Advanced Weather Research and Forecasting — a non-hydrostatic, two-way interactive, triply-nested-grid mesoscale model. Three experiments were developed examining model sensitivity to ocean-atmosphere interaction; initialisation time; and choice of convective parameterisation scheme. All experiments were verified against analysed synoptic data. The ocean-atmosphere experiment involved one simulation of a cold sea surface temperature, fixed at 10 °C; and simulated using a 15 km grid resolution. The initialisation experiment involved three simulations of different model start time: 108-, 72-, and 48-hours before landfall respectively. These were simulated using a 15 km grid resolution. The convective experiment consisted of four simulations, with three of these using a different implicit convective scheme. The three schemes used were, the Kain-Fritsch, Betts-Miller-Janjic, and Grell-Devenyi ensemble. The fourth case simulated convection explicitly. A nested domain of 5km grid spacing was used in the convective experiment, for high resolution modelling. In all experiments, the Eta-Ferrier microphysics scheme, and the Mellor-Yamada-Janjic planetary boundary layer scheme were used. As verified against available observations, the model showed considerable sensitivity in each of the experiments. The model was found to be well suited for combining ocean-atmosphere interactions: a cool sea surface caused cyclone Sidr to dissipate within 24 hours. The initialisation simulations indicated moderate model sensitivity to initialisation time: variations were found for both cyclone track and intensity. Of the three simulations, an initialisation time 108 hours prior to landfall, was found to most accurately represent cyclone Sidr’s track and intensity. Finally, the convective simulations showed that considerable differences were found in cyclone track, intensity, and structure, when using different convective schemes. The Kain-Fritsch scheme produced the most accurate cyclone track and structure, but the rainfall rate was spurious on the sub-grid-scale. The Betts-Miller-Janjic scheme resolved realistic rainfall on both domains, but cyclone intensity was poor. Of particular significance, was that explicit convection produced a similar result to the Grell-Devenyi ensemble for both model domain resolutions. Overall, the results suggest that the modelled cyclone is highly sensitive to changes in initial conditions. In particular, in the context of other studies, it appears that the combination of convective scheme, microphysics scheme, and boundary layer scheme, are most significant for accurate track and intensity prediction.

In the automotive industry, a kind of fuel additives, known as surfactant, is used to protect metallic surfaces. Its efficiency strongly depends on factors such as temperature, solvent properties and the presence of other surfactants in the system. In this thesis, both classical and ReaxFF molecular dynamics (MD) simulations are used in studying the impacts of these factors on the adsorption of organic surfactants at the fluid-solid interface. Firstly, a classical MD simulation study of competitive adsorption is carried out on a multi-functional phenol and amine surfactant model with ethanol at the oil/iron oxide interface. As the concentration of ethanol increases, the ethanol molecules effectively compete for the adsorption sites on the iron oxide surface. This observation concurs with the experimental findings of similar oil/iron oxide systems. Unlike most MD interfacial studies, ReaxFF MD uses a fully flexible and polarizable solid surface. The second part of the thesis includes a study on the effect of polarity of organic molecules on the structure of iron oxide using ReaxFF-based MD simulations. The simulation results suggest that care must be taken when parameterising empirical and transferable force fields because the fixed charges on a solid slab may not be a perfect representation of the real system, especially when the solid is in contact with polar compounds. Lastly, but not the least, missing ReaxFF interaction parameters for Fe/N have been developed to simulate the adsorption of amine based surfactant on iron oxide. The parameterisation of the force field is done by fitting these interaction parameters to a set of quantum mechanical data involving iron-based clusters. These newly developed parameters are able to capture chemisorption and proton transfer between hexadecylamine and iron oxide.

Previous works suggest that 80% to 90% of failures observed in the rotary machines are accounted to fatigue failure. And it is observed that cyclic stresses are more critical than steady stresses when the failure occurred is due to fatigue. One of the most expensive industries involving rotary machines is the Oil and Gas industry. The large drilling tools are used for oil extracts on-shore and off-shore. There are several forces that act on a drilling tool while operating below the earth surface. Those forces are namely pressure, bending moment and torque. The tool is designed from the baseline model of the former tool in Solidworks and Design Molder. Here load acting due to pressure and torque accounts for steady stress i.e., Mean Stress and loading acting due to bending moment account for fluctuating stress i.e., Alternating Stress. The loading and boundary conditions have been adapted from Halliburton’s previous works for LWD drill tool to better estimate the size of the largest possible transducer. The fatigue analysis of static load cases is carried out in Ansys Mechanical Workbench 19.0 using static structural analysis. The simulation is run to obtain results for total deformation, equivalent stress, and user-defined results. The component is designed for infinite life to calculate the endurance limit. Shigley guideline and FKM guideline are compared as a part of a study to select the best possible approach in the current application. The width of the imaging pocket is varied from 1.25 inches to 2.0 inches to accommodate the largest possible transducer with compromising the structural integrity of the tool. The optimum design is chosen based on the stress life theory criteria namely Gerber theory and Goodman Theory.<br>