Physical Sciences and Mathematics Commons^™

Exploring Computational Chemistry On Emerging Architectures, David Dewayne Jenkins

Doctoral Dissertations

Emerging architectures, such as next generation microprocessors, graphics processing units, and Intel MIC cards, are being used with increased popularity in high performance computing. Each of these architectures has advantages over previous generations of architectures including performance, programmability, and power efficiency. With the ever-increasing performance of these architectures, scientific computing applications are able to attack larger, more complicated problems. However, since applications perform differently on each of the architectures, it is difficult to determine the best tool for the job. This dissertation makes the following contributions to computer engineering and computational science. First, this work implements the computational chemistry variational …

Parallel For Loops On Heterogeneous Resources, Frederick Edward Weber

Doctoral Dissertations

In recent years, Graphics Processing Units (GPUs) have piqued the interest of researchers in scientific computing. Their immense floating point throughput and massive parallelism make them ideal for not just graphical applications, but many general algorithms as well. Load balancing applications and taking advantage of all computational resources in a machine is a difficult challenge, especially when the resources are heterogeneous. This dissertation presents the clUtil library, which vastly simplifies developing OpenCL applications for heterogeneous systems. The core focus of this dissertation lies in clUtil's ParallelFor construct and our novel PINA scheduler which can efficiently load balance work onto multiple …

Dynamic Task Execution On Shared And Distributed Memory Architectures, Asim Yarkhan

Doctoral Dissertations

Multicore architectures with high core counts have come to dominate the world of high performance computing, from shared memory machines to the largest distributed memory clusters. The multicore route to increased performance has a simpler design and better power efficiency than the traditional approach of increasing processor frequencies. But, standard programming techniques are not well adapted to this change in computer architecture design.

In this work, we study the use of dynamic runtime environments executing data driven applications as a solution to programming multicore architectures. The goals of our runtime environments are productivity, scalability and performance. We demonstrate productivity by …

Structure And Dynamics Of High Temperature Superconductors, Jennifer Lynn Niedziela

Doctoral Dissertations

High temperature superconductivity in iron based compounds has presented a series of complex problems to condensed matter physics since being discovered in 2008. The stalwart basis of condensed matter physics is the “strength in numbers" aspect of crystalline periodicity. Perfect crystalline periodicity has made possible the reduction of the questions of structural and electronic properties to single dimensions, increasing the tractability of these problems. Nevertheless, modern complex materials stretch these assumptions to their limits, and it is at this point where our work starts. Using neutron and x-ray scattering, we have conducted a series of studies on the structural disorder …

Development Of A Novel Technique For Predicting Tumor Response In Adaptive Radiation Therapy, Rebecca Marie Seibert

Doctoral Dissertations

This dissertation concentrates on the introduction of Predictive Adaptive Radiation Therapy (PART) as a potential method to improve cancer treatment. PART is a novel technique that utilizes volumetric image-guided radiation therapy treatment (IGRT) data to actively predict the tumor response to therapy and estimate clinical outcomes during the course of treatment. To implement PART, a patient database containing IGRT image data for 40 lesions obtained from patients who were imaged and treated with helical tomotherapy was constructed. The data was then modeled using locally weighted regression. This model predicts future tumor volumes and masses and the associated confidence intervals based …

Validation Of Weak Form Thermal Analysis Algorithms Supporting Thermal Signature Generation, Elton Lewis Freeman

Masters Theses

Extremization of a weak form for the continuum energy conservation principle differential equation naturally implements fluid convection and radiation as flux Robin boundary conditions associated with unsteady heat transfer. Combining a spatial semi-discretization via finite element trial space basis functions with time-accurate integration generates a totally node-based algebraic statement for computing. Closure for gray body radiation is a newly derived node-based radiosity formulation generating piecewise discontinuous solutions, while that for natural-forced-mixed convection heat transfer is extracted from the literature. Algorithm performance, mathematically predicted by asymptotic convergence theory, is subsequently validated with data obtained in 24 hour diurnal field experiments for …

Evaluation Of Tagging Techniques Gamma-Decay Probabilities Using The Surrogate Method, Timothy Lee Reed

Masters Theses

A detailed analysis of the statistical and discrete [gamma]-decay tagging techniques was conducted using the absolute surrogate and surrogate ratio method (SRM) to obtain the 92Mo(n,[gamma]) cross section in an equivalent neutron energy range of 80 to 880 keV. Excited 93Mo and 95Mo nuclei were populated using (d,p) reactions on 92Mo and 94Mo targets, respectively. The absolute surrogate 92Mo(n,[gamma]) cross sections disagreed with evaluated neutron capture cross section data by as much as a factor of 4 using the statistical tagging approach, whereas the discrete [gamma]-decay tag absolute surrogate cross section disagreed with the evaluated neutron capture cross section by …

The Synthesis And Characterization Of Novel Group 13 Nanostructured Building Block Heterogeneous Silicate Catalysts, Joshua G. Abbott

Doctoral Dissertations

A building block approach and sequential addition methodology were utilized to prepare heterogeneous silicate catalysts containing atomically dispersed group 13 metal (B, Al, Ga) centers. The octa(trimethyltin) silsequioxane, Si8[sub]O12[sub](OSnMe3[sub])8[sub], was used as the building block for the synthesis of these materials. Reaction of the building block with a variety of group 13 metal chlorides led to the formation of cross-linked matrices. All prepared materials were characterized by gravimetric analysis, gas absorption, IR, and NMR. In addition, aluminum and boron samples where characterized by 27[sup]Al and 11[sup]B solid state NMR, and gallium samples were studied using x-ray absorption techniques.

Studies found …

Secondary Light Particle Data Base Development Using A Thermodynamic Coalescence Model, Mahmoud Pourarsalan

Doctoral Dissertations

ABSTRACT

As heavy ions are transported through shielding and interact with shielding materials accurate values of total, elastic scattering, reactions cross sections and angular distributions of the emitted nucleons, light high energy particles such as deuteron, triton, helion, alpha particles and other heavy ions are required in order to design appropriate and adequate shielding to protect the human crews and instruments from ionizing radiations during long duration space missions. Double-differential (energy and angle) light energetic particle production cross sections must be known for ion energies from tens of MeV/nucleon to tens of GeV/nucleon for all emitted light energetic particles for …

Hard And Soft Error Resilience For One-Sided Dense Linear Algebra Algorithms, Peng Du

Doctoral Dissertations

Dense matrix factorizations, such as LU, Cholesky and QR, are widely used by scientific applications that require solving systems of linear equations, eigenvalues and linear least squares problems. Such computations are normally carried out on supercomputers, whose ever-growing scale induces a fast decline of the Mean Time To Failure (MTTF). This dissertation develops fault tolerance algorithms for one-sided dense matrix factorizations, which handles Both hard and soft errors.

For hard errors, we propose methods based on diskless checkpointing and Algorithm Based Fault Tolerance (ABFT) to provide full matrix protection, including the left and right factor that are normally seen in …

Morphology-Properties Studies In Laser Synthesized Nanostructured Materials, Nozomi Shirato

Doctoral Dissertations

Synthesis of well-defined nanostructures by pulsed laser melting is an interesting subject from both a funda- mental and technological point of view. In this thesis, the synthesis and functional properties of potentially useful materials were studied, such as tin dioxide nanostructured arrays, which have potential applications in hydrogen gas sensing, and ferromagnetic Co nanowire and nanomagnets, which are fundamentally im- portant towards understanding magnetism in the nanoscale. First, the formation of 1D periodic tin dioxide nanoarrays was investigated with the goal of forming nanowires for hydrogen sensing. Experimental obser- vations combined with theoretical modeling successfully explained the mechanisms of structure …

Utility Of 1,2,4-Triazoles As Catalysts For Orr In Fuel Cells, Chinmay Nagesh Dabke

Masters Theses

The Oxygen Reduction Reaction (ORR) taking place at the cathode of a fuel cell is catalyzed by Platinum due to its high activity and good stability in the acidic polymer electrolyte membrane fuel cell (PEMFC) environment. Due to its prohibitive cost and limited reserves, it is not practical to use Pt as the catalyst for mass commercialization. By taking inspiration from nature, we have devised a series of catalysts which will help in replacing Platinum at the cathode in commercial fuel cells. To gauge the activity of various ligands, metal salts and carbon surfaces, adsorbed experiments were carried out and …

Real-Time Mobile Stereo Vision, Bryan Hale Bodkin

Masters Theses

Computer stereo vision is used extract depth information from two aligned cameras and there are a number of hardware and software solutions to solve the stereo correspondence problem. However few solutions are available for inexpensive mobile platforms where power and hardware are major limitations. This Thesis will proposes a method that competes with an existing OpenCV stereo correspondence method in speed and quality, and is able to run on generic multi core CPU’s.

Development And Experimental Analysis Of Wireless High Accuracy Ultra-Wideband Localization Systems For Indoor Medical Applications, Michael Joseph Kuhn

Doctoral Dissertations

This dissertation addresses several interesting and relevant problems in the field of wireless technologies applied to medical applications and specifically problems related to ultra-wideband high accuracy localization for use in the operating room. This research is cross disciplinary in nature and fundamentally builds upon microwave engineering, software engineering, systems engineering, and biomedical engineering. A good portion of this work has been published in peer reviewed microwave engineering and biomedical engineering conferences and journals. Wireless technologies in medicine are discussed with focus on ultra-wideband positioning in orthopedic surgical navigation. Characterization of the operating room as a medium for ultra-wideband signal transmission …

Towards Sustainable Development Of Nanomanufacturing, Sasikumar Ramdas Naidu

Doctoral Dissertations

"Sustainability" is a buzz word these days not just among regulatory agencies but even with corporations, as evident by the release of annual sustainability report by a large number of firms. Companies are starting to portray profit making along with corporate environmental responsibility.

Nanotechnology and nanomanufacturing which holds a lot of promise for development in a multitude of fields in science and engineering is the new kid on the block and carries a lot of apprehension due to public concern about their potential unwanted side effects that may result in the case of an untoward incident or lack of oversight. …

Derivation Of Correction Terms To The Eikonal Approximations In The Formulation Of Analytical Abrasion-Ablation Model, Santosh Bhatt

Doctoral Dissertations

Analytical models for the quantitative predictions of spectra from the neutrons and light ions produced from the high energy, heavy ion (HZE) reactions are extremely important in assessment of the radiation damage during long duration deep space missions, and for various accelerator applications. The fundamental physics of the secondary particle production and transport from these HZE reactions is described using the abrasion-ablation model. The abrasion part of the model is based on the Glauber multiple scattering theory while the ablation process is based on statistical decay based on an evaporation model. The current formulations for the abrasion process are based …

A High-Energy Neutron Flux Spectra Measurement Method For The Spallation Neutron Source, Nicholas Patrick Luciano

Masters Theses

The goal of this work was to develop a foil activation method to measure high-energy (∼1-100 MeV) neutron flux spectra at the Spallation Neutron Source by researching the scientific literature, assembling an experimental apparatus, performing experiments, analyzing the results, and refining the technique based on experience. The primary motivation for this work is to provide a benchmark for the neutron source term used in target station and shielding simulations Two sets of foil irradiations were performed, one at the ARCS beamline and one at the POWGEN beamline. The gamma radiation of the foil activation products was measured with a high …