Physical Sciences and Mathematics Commons^™

Studying Electron Dynamics For Quantum Materials With Real Space Resolution: A Wannier Orbital Approach To Spectroscopy Using High-Performance Supercomputers, Casey J. Eichstaedt

Doctoral Dissertations

Quantum materials have a promising future for energy and security applications which will lay the bedrock for material science research for decades to follow. Partic- ularly, ‘one-dimensional’ Mott-insulating cuprates such as SrCuO 2 and (Ca)Sr 2 CuO 3 have been deemed to fall under a ‘fractionalization’ paradigm in which the electrons disintegrate into bosonic collective excitations of their fundamental constituents— spin, charge, and ‘orbital’ degrees of freedom— due to the anisotropic crystalline structure, deeming them outside the band theory of solids. Here, I provide ab initio theory for the ‘one-dimensional’ cuprates SrCuO 2 and (Ca)Sr 2 CuO 3 using no …

Fan And Fracture Formation: Morphologic And Sedimentologic Characteristics Of Alluvial Fans On Earth And Mars, And Fracture Population Distributions On Europa, Claire A. Mondro

Doctoral Dissertations

Planetary science is inherently limited by the resolution and coverage of the currently available data. What can be observed in person, measured precisely in high-resolution data, or sampled for lab analysis in terrestrial investigations ca only be inferred, modeled, or hypothesized on other planetary bodies. The Earth remains our best tool for understanding the geologic systems of the rest of the Solar System. By applying what is known or can be measured about terrestrial systems, it is possible to determine how large-scale controls and observable features relate to geologic complexity that is beyond the resolution of planetary data. This dissertation …

Functional Bottlebrush Polymer Additives For Thin Films And Coatings, Travis S. Laws

Doctoral Dissertations

Bottlebrush polymers are a class of highly branched polymers consisting of polymeric side chains that are densely grafted to a linear backbone. Their highly branched architecture results in surface enrichment across a broad range of materials. The goal of my research has been centered around the design of functional bottlebrush polymers and their use as surface active additives in blend films and coatings.

In the first chapter, we examine the segregation behavior of polystyrene bottlebrushes that are blended with linear polystyrene. We systematically vary the lengths of the bottlebrush backbone (Nb), side-chain (Nsc), and the linear matrix (Nm) in order …

Topological States In Matter, Hasitha W. Suriya Arachchige

Doctoral Dissertations

Topologically nontrivial spin textures, mesoscopic spin configurations that cannot be continuously transformed to an elementary magnetic configuration such as a ferromagnet or antiferromagnet, are of interest due to their ability to exhibit magnetic solitons, with topological protection. Such properties have the potential for applications in future data storage and communication devices. For example, spin textures found in materials such as MnSi, Cu2OSe3, Co-Zn-Mn alloys, and GaV4S8, commonly known as skyrmions, are driven by the interplay of atomic-scale exchange interactions, single-ion anisotropy, and an applied magnetic field. Of particular importance to this class of materials is the presence of a Dyaloshinski …

Overcoming Atmospheric Effects In Quantum Cryptography, Brian Joseph Rollick

Doctoral Dissertations

Quantum Computers will have the potential to greatly assist us in problems such as searching, optimization and even drug discovery. Unfortunately, among these newfound capabilities is one which allows one to break RSA encryption in orders of magnitude less time. One promising countermeasure to secure our communication today and in the future is the one time pad, although it is very difficult to generate and distribute. Quantum Key Distribution offers a practical method for two authenticated parties to generate a key. Whereby the parties, Alice and Bob, share quantum states and use physical laws to place an upper bound on …

Semi-Classical Theories Of Quantum Magnets, Hao Zhang

Doctoral Dissertations

Recent progress in magnetism has been driven by embracing the complexity associated with entangled spin, orbital, and lattice degrees of freedom and by understanding the emergent quantum behaviors of magnetic systems. Over the past decades, intense efforts have been devoted to “extreme quantum materials” comprising low-dimensional lattices of spin S = 1/2 degrees of freedom, that are candidates to host quantum spin liquid phases with no classical counterpart. Finite-spin (S ≥ 1) systems that exhibit ground states with short-ranged entanglement have not been the center of much attention because they are expected to behave semi-classically. However, as we will demonstrate …

Science Education To The Rescue? Assessing The Relationship Between Scientific Literacy And Carbon Emissions, Anthony Schmidt

Doctoral Dissertations

Human activities have radically changed the climate, negatively impacting all life on earth. The technical means to address this climate crisis exist, but there are major social and political hurdles that stand in the way. Education has been touted as one possible means for helping to move forward necessary action on climate change. A hybrid model of planned behavior and human capital helps explain how education can affect climate change. The current dissertation sought to assess what relationship may exist between changes in per capita carbon emissions and science education as measured by the Programme for International Student Achievement (PISA). …

How Dynamic Bond Results In The Unique Viscoelastic Behavior Of The Associating Polymers, Sirui Ge

Doctoral Dissertations

Associating polymer is a special kind of polymer possessing transient reversible bonds in addition to the conventional covalent bonds. The reversible bonds provide unique dynamics and fascinating viscoelastic properties, resulting in attractive applications for these polymers, such as self-healing and shape memory materials. Despite many years of studies, the understanding of dynamics of polymers with reversible bonds, especially on molecular level, is still in the rudimentary stage, preventing the rational design of the potential novel functional materials based on associating polymers. In this dissertation, we provide a detailed and quantitative understanding of the dynamics and viscoelastic properties of associating polymers. …

Precambrian Molar-Tooth Structure: Unraveling The Diagenesis Of Ancient Carbonates, Agustin Kriscautzky

Doctoral Dissertations

Molar-tooth structure (MTS) is an enigmatic carbonate fabric that occurs mainly within Proterozoic carbonate host rocks. It is composed of two distinct features: cracks of various morphologies and crack-filling calcite microspar. Although the origins of MTS remain unknown, most previous investigation has focused on the formation of the cracks and mechanisms involved in the void space generation, with less emphasis on the intriguing carbonate fill. In this study I have investigated molar-tooth bearing carbonates from regions that span both paleogeography and geologic time. Analysis at the microscopic scale, including traditional petrography, cathodoluminescence petrography, scanning electron microscopy, and micrometer-scale geochemical analyses …

Elucidating Molecular Structure And Interactions Of Disease-Related Noncovalent Assemblies Through Ion Mobility Spectrometry - Mass Spectrometry, Amber Leann Hope Gray

Doctoral Dissertations

Ion mobility spectrometry – mass spectrometry (IMS-MS) is a powerful gas-phase technique that is routinely employed in the investigations of amyloid oligomers and conformational studies due to its ability to separate isobaric and isomeric species with the same mass-to-charge ratio (m/z). The goal of this dissertation is to use IMS-MS as a primary platform to probe the conformational landscape of a macrocyclic protein, Cyclosporin A (CycA), and to characterize interactions of amyloidogenic assemblies. Through five independent studies presented within document, the limits of IMS-MS are pushed by employing conditions which mimic biological environments.

Chapter 2 focused on how …

Improving Sensitivities In 0𝒗ββ Decay Searches By Utilizing Pen As A Structural Scintillating Material, Brennan Theresa Hackett

Doctoral Dissertations

Neutrinoless double beta decay, 0nbb is currently the only experimental test to unambiguously determine the majorana nature of the neutrino. There is a large international effort to measure 0nbb decay, with several detector technologies being pursued. This dissertation will consider the LEGEND experiment (Large Enriched Germanium Experiment for Neutrinoless bb Decay), an international effort to measure 0nbb decay with ⁷⁶Ge as both the target isotope and the detecting material.

LEGEND has a 200 kg stage and a 1000 kg stage, each requiring extremely low levels of background radiation at Q_bb (E = 2.039 MeV). These ultra-low background levels …

Measurement Of Jet Constituent Yields In Pb-Pb Collisions At √Snn = 5.02 Tev Using The Alice Detector, Charles P. Hughes

Doctoral Dissertations

Hard partonic scatterings serve as an important probe of quark-gluon-plasma (QGP) properties. The properties of jets and their constituents can provide a tool for understanding the partonic energy loss mechanisms. Low momentum jets offer a unique window into partonic energy loss because they reconstruct the partons which have lost a significant amount of energy to the QGP medium. The main difficulty in studying low momentum jets in heavy ion collisions is the presence of a significant uncorrelated background of low momentum hadrons from soft processes. One way to deal with this background is to use jet- hadron correlations to fit …

Quantification Of Hydrologic Response To Forest Disturbance In Western U.S. Watersheds, Sara A. Goeking '92

Doctoral Dissertations

Forested watersheds produce more than half of the water supply in the United States. Forests affect how precipitation is partitioned into available water versus evapotranspiration. This dissertation investigated how water yield and snowpack responded to forest disturbance following recent disturbances in western U.S. forests during the period 2000-2019.

Chapter 2 systematically reviewed 78 recent studies that examined how water yield or snowpack changed after forest disturbances. Water yield and snowpack often increased after disturbance, but decreased in some circumstances. Decreased water yield was most likely to occur following disturbances that did not remove the entire forest canopy. It was also …

Better Understanding Genomic Architecture With The Use Of Applied Statistics And Explainable Artificial Intelligence, Jonathon C. Romero

Doctoral Dissertations

With the continuous improvements in biological data collection, new techniques are needed to better understand the complex relationships in genomic and other biological data sets. Explainable Artificial Intelligence (X-AI) techniques like Iterative Random Forest (iRF) excel at finding interactions within data, such as genomic epistasis. Here, the introduction of new methods to mine for these complex interactions is shown in a variety of scenarios. The application of iRF as a method for Genomic Wide Epistasis Studies shows that the method is robust in finding interacting sets of features in synthetic data, without requiring the exponentially increasing computation time of many …

Machine Learning For Earth Systems Modeling, Analysis And Predictability, Linsey Passarella

Doctoral Dissertations

Artificial intelligence (AI) and machine learning (ML) methods and applications have been continuously explored in many areas of scientific research. While these methods have lead to many advances in climate science, there remains room for growth especially in Earth System Modeling, analysis and predictability. Due to their high computational expense and large volumes of complex data they produce, earth system models (ESMs) provide an abundance of potential for enhancing both our understanding of the climate system as well as improving performance of ESMs themselves using ML techniques. Here I demonstrate 3 specific areas of development using ML: statistical downscaling, predictability …

Polynorbornenes For Advanced Applications And Processes, Xinyi Wang

Doctoral Dissertations

Polynorbornenes have dramatically different properties and various applications depending on their chemical structures. The modular nature of norbornene-based systems provides a facile route toward synthesizing diverse polymeric materials, thus making them ideal materials for systematic structure-property investigations. Herein, their application as gas separation membranes and the correlation between their gas-transport properties and polymer structures will be investigated. Though many valuable correlations between gas-permeability and polynorbornene structure have been studied previously, many of these efforts have focused heavily on designing materials with various chemical structures to achieve high permeabilities. In contrast, the influence of molecular structure on: a) polynorbornene chain packing …

Quantum Computational Simulations For Condensed Matter Systems, Trevor Alan Keen

Doctoral Dissertations

In condensed matter physics, and especially in the study of strongly correlated electron systems, numerical simulation techniques are crucial to determine the properties of the system including interesting phases of matter that arise from electron-electron interactions. Many of these interesting phases of matter, including but not limited to Mott-insulating materials and possibly high-temperature superconducting systems, can be modeled by the Hubbard model. Although it is one of the simplest models to include electron-electron interactions, it cannot be solved analytically in more than one dimension and thus numerical techniques must be employed. Although there have been great strides in classical numerical …

Driving Piezochromism And Metallicity In Van Der Waals Materials Under Compression, Nathan Harms

Doctoral Dissertations

Complex chalcogenides provide an important platform to explore the interplay between structure, charge, and spin across pressure-induced phase transitions. Where much of the previous research has been focused on tuning these materials towards the single-layer limit, we instead explore the modification of bond lengths and bond angles under compression. In the first project we revealed piezochromism in MnPS₃. We combined high pressure optical spectroscopy and first-principles calculations to analyze the dramatic color change (green → yellow → red → black) that takes place as the charge gap shifts across the visible and into the near infrared region, moving …

Secured Information Dissemination And Misbehavior Detection In Vanets, Ayan Roy

Doctoral Dissertations

"In a connected vehicle environment, the vehicles in a region can form a distributed network (Vehicular Ad-hoc Network or VANETs) where they can share traffic-related information such as congestion or no-congestion with other vehicles within its proximity, or with a centralized entity via. the roadside units (RSUs). However, false or fabricated information injected by an attacker (or a malicious vehicle) within the network can disrupt the decision-making process of surrounding vehicles or any traffic-monitoring system. Since in VANETs the size of the distributed network constituting the vehicles can be small, it is not difficult for an attacker to propagate an …

Dvr-Matroids Of Algebraic Extensions, Anna L. Lawson

Doctoral Dissertations

A matroid is a finite set E along with a collection of subsets of E, called independent sets, that satisfy certain conditions. The most well-known matroids are linear matroids, which come from a finite subset of a vector space over a field K. In this case the independent sets are the subsets that are linearly independent over K. Algebraic matroids come from a finite set of elements in an extension of a field K. The independent sets are the subsets that are algebraically independent over K. Any linear matroid has a representation as an algebraic matroid, but the converse is …

Social Media Analytics With Applications In Disaster Management And Covid-19 Events, Md Yasin Kabir

Doctoral Dissertations

"Social media such as Twitter offers a tremendous amount of data throughout an event or a disastrous situation. Leveraging social media data during a disaster is beneficial for effective and efficient disaster management. Information extraction, trend identification, and determining public reactions might help in the future disaster or even avert such an event. However, during a disaster situation, a robust system is required that can be deployed faster and process relevant information with satisfactory performance in real-time. This work outlines the research contributions toward developing such an effective system for disaster management, where it is paramount to develop automated machine-enabled …

Semiparametric Estimation With Clustered Right Censored Data Via Multivariate Gaussian Random Fields, Fathima Zahra Sainul Abdeen

Doctoral Dissertations

Consider a fixed number of clustered areas identified by their geographical coordinate that are monitored for the occurrences of an event such as pandemic, epidemic, migration to name a few. Data collected on units at all areas include time varying covariates and other environmental factors that may affect event occurrences. The event times in every area can be independent. They can also be correlated with correlation between two units induced by an unobservable frailty. In both cases, the collected data is considered pairwise to account for spatial correlation between all pair of areas. The pairwise right censored data is probit-transformed …

Survivor Bond Models For Securitizing Longevity Risk, Priscilla Mansah Codjoe

Doctoral Dissertations

"Longevity risk is the risk that a reference population’s mortality rates deviate from what is projected from prior life tables. This is due to discoveries in biological sciences, improved public health measures, and nutrition, which have dramatically increased life expectancy. Longevity risk raises life insurers’ liability, increasing product costs and reserves. Securitization through longevity derivatives is a way of dealing with this risk.

To enhance the pricing of life contingent products, we present an additive type mortality model in the style of the Lee-Carter. This model incorporates policyholder covariates. By using counting processes and martingale machinery, we obtain close form …

Hydroclimate Variability In Central America During The Holocene Inferred From Lacustrine Sediments In Lake Izabal, Eastern Guatemala, Edward Fernando Duarte

Doctoral Dissertations

"Holocene hydroclimate reconstructions have contributed to our understanding of the mechanisms controlling precipitation in Central America. Recent hydroclimate proxy records from the region, however, have revealed considerable spatiotemporal complexity in precipitation variability. This complexity is hypothesized to result from the interaction between multiple oceanic-atmospheric processes that converge in the region. This project analyzed three sediment cores from Lake Izabal, eastern lowland Guatemala, with the goal of understanding changes in precipitation, lake productivity, and lake water chemistry during the Holocene. Our proxy results indicate that precipitation in the region increased from the early to the middle Holocene, when Lake Izabal became …

Numerical Studies Of Correlated Topological Systems, Rahul Soni

Doctoral Dissertations

In this thesis, we study the interplay of Hubbard U correlation and topological effects in two different bipartite lattices: the dice and the Lieb lattices. Both these lattices are unique as they contain a flat energy band at E = 0, even in the absence of Coulombic interaction. When interactions are introduced both these lattices display an unexpected multitude of topological phases in our U -λ phase diagram, where λ is the spin-orbit coupling strength. We also study ribbons of the dice lattice and observed that they qualitative display all properties of their two-dimensional counterpart. This includes flat bands near …

Task-Based Runtime Optimizations Towards High Performance Computing Applications, Qinglei Cao

Doctoral Dissertations

The last decades have witnessed a rapid improvement of computational capabilities in high-performance computing (HPC) platforms thanks to hardware technology scaling. HPC architectures benefit from mainstream advances on the hardware with many-core systems, deep hierarchical memory subsystem, non-uniform memory access, and an ever-increasing gap between computational power and memory bandwidth. This has necessitated continuous adaptations across the software stack to maintain high hardware utilization. In this HPC landscape of potentially million-way parallelism, task-based programming models associated with dynamic runtime systems are becoming more popular, which fosters developers’ productivity at extreme scale by abstracting the underlying hardware complexity.

In this context, …

Direct Calculation Of Configurational Entropy: Pair Correlation Functions And Disorder, Clifton C. Sluss

Doctoral Dissertations

Techniques such as classical molecular dynamics [MD] simulation provide ready access to the thermodynamic data of model material systems. However, the calculation of the Helmholtz and Gibbs free energies remains a difficult task due to the tedious nature of extracting accurate values of the excess entropy from MD simulation data. Thermodynamic integration, a common technique for the calculation of entropy requires numerous simulations across a range of temperatures. Alternative approaches to the direct calculation of entropy based on functionals of pair correlation functions [PCF] have been developed over the years. This work builds upon the functional approach tradition by extending …

Characteristic Sets Of Matroids, Dony Varghese

Doctoral Dissertations

Matroids are combinatorial structures that generalize the properties of linear independence. But not all matroids have linear representations. Furthermore, the existence of linear representations depends on the characteristic of the fields, and the linear characteristic set is the set of characteristics of fields over which a matroid has a linear representation. The algebraic independence in a field extension also defines a matroid, and also depends on the characteristic of the fields. The algebraic characteristic set is defined in the similar way as the linear characteristic set.

The linear representations and characteristic sets are well studied. But the algebraic representations and …

Using Coherence And Interference To Study The Few Body Dynamics In Simple Atomic Collisions Systems, Sujan Bastola

Doctoral Dissertations

"Atomic Collision experiments are best suited to sensitively test the few-body dynamics of simple systems. The few-body dynamics, in turn, can be sensitively affected by interference effects. However, an important requirement to observe interference effects in atomic scattering experiments is that the incoming projectile beam must be coherent. The coherence properties of the incoming projectile can be controlled by the geometry of the collimating slit placed before the target. We performed a kinematically complete experiment where a 75 keV proton beam is crossed with a molecular hydrogen beam to study the dissociative capture process. The motivation for this project was …

Liquid-Liquid Transition In Ionic Liquids, Matthew Albert Harris

Doctoral Dissertations

The properties of liquids have been linked to the existence of the liquid-liquid transition (LLT), a first-order thermodynamic transition from one liquid phase to another in a single- component liquid. LLT is fundamental to the understanding of the liquid state and has been theorized to manifest from a two-state feature of local order in the liquid. LLT has been reported in a variety of liquids with computer simulations comprising the bulk of the evidence. Experimental evidence for LLT remains controversial because it frequently manifests in the supercooled state, obscured by crystallization. In this dissertation, evidence is presented revealing LLT in …