Physical Sciences and Mathematics Commons^™

Computationally-Driven Insights Into The Ligand Environments Of Materials For Catalysis And Separations, Stephen Vicchio

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Designing new catalytic and sorption materials is necessary to limit global temperature rise below 1.5 ◦C by 2050, while also meeting global energy demands. Climate change and energy production are not mutually exclusive; global population growth has direct impacts on global energy demands and climate. In both catalysis and adsorption applications, new technologies are needed to address these challenges. Catalysis can provide alternate, low-energy routes for converting low-value gases into higher-value chemical commodities, thus altering our current energy production. Likewise, new sorption materials can capture previously emitted CO₂ from decades of energy production from fossil fuels, thus helping to …

Atomistic And Mesoscale Modeling Of Microstructure Development During Solid-State Sintering, Omar Hussein

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Interfaces are ubiquitous in materials systems, and they influence the processing and properties of nearly all engineering and functional materials. Examples include grain boundaries (GBs) in polycrystalline materials, free surfaces in nanoparticles, and phase boundaries in multiphase materials. Therefore, understanding and controlling interfacial processes is a key aspect of materials design and discovery efforts.

Recent developments in advanced manufacturing and synthesis techniques have enabled the fabrication of materials architectures with intricate nanoscale features. Of particular interest is solid-state sintering, known for creating complex and high-precision geometries with controlled microstructures. While sintering science has been the subject of active research, very …

Hpc-Enabled Fast And Configurable Dynamic Simulation, Analysis, And Learning For Complex Power System Adaptation And Control, Cong Wang

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This dissertation presents an HPC-enabled fast and configurable dynamic simulation, analysis, and learning framework for complex power system adaptation and control. Dynamic simulation for a large transmission system comprising thousands of buses and branches implies the latency of complicated numerical computations. However, faster-than-real-time execution is often required to provide timely support for power system planning and operation. The traditional approaches for speeding up the simulation demand extensive computing facilities such as CPU-based multi-core supercomputers, resulting in heavily resource-dependent solutions. In this work, by coupling the Message Passing Interface (MPI) protocol with an advanced heterogeneous programming environment, further acceleration can be …

Atomistic And Mesoscale Modeling Of Microstructure Development During Solid-State Sintering, Omar Marwan Isa Hussein

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Interfaces are ubiquitous in materials systems, and they influence the processing and properties of nearly all engineering and functional materials. Examples include grain boundaries (GBs) in polycrystalline materials, free surfaces in nanoparticles, and phase boundaries in multiphase materials. Therefore, understanding and controlling interfacial processes is a key aspect of materials design and discovery efforts. Recent developments in advanced manufacturing and synthesis techniques have enabled the fabrication of materials architectures with intricate nanoscale features. Of particular interest is solid-state sintering, known for creating complex and high-precision geometries with controlled microstructures. While sintering science has been the subject of active research, very …

Controlled Manipulation And Transport By Microswimmers In Stokes Flows, Jake Buzhardt

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Remotely actuated microscale swimming robots have the potential to revolutionize many aspects of biomedicine. However, for the longterm goals of this field of research to be achievable, it is necessary to develop modelling, simulation, and control strategies which effectively and efficiently account for not only the motion of individual swimmers, but also the complex interactions of such swimmers with their environment including other nearby swimmers, boundaries, other cargo and passive particles, and the fluid medium itself. The aim of this thesis is to study these problems in simulation from the perspective of controls and dynamical systems, with a particular focus …

Damage Detection With An Integrated Smart Composite Using A Magnetostriction-Based Nondestructive Evaluation Method: Integrating Machine Learning For Prediction, Christopher Nelon

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The development of composite materials for structural components necessitates methods for evaluating and characterizing their damage states after encountering loading conditions. Laminates fabricated from carbon fiber reinforced polymers (CFRPs) are lightweight alternatives to metallic plates; thus, their usage has increased in performance industries such as aerospace and automotive. Additive manufacturing (AM) has experienced a similar growth as composite material inclusion because of its advantages over traditional manufacturing methods. Fabrication with composite laminates and additive manufacturing, specifically fused filament fabrication (fused deposition modeling), requires material to be placed layer-by-layer. If adjacent plies/layers lose adhesion during fabrication or operational usage, the strength …

High-Energy Storm Events And Their Impacts On Carbon Storage In Tidal Wetlands Of South Carolina, Gavin Gleasman

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Atmospheric carbon dioxide (CO₂) concentrations have been increasing at an accelerating rate for the past two centuries, profoundly impacting global climate change. Atmospheric CO₂ concentrations are influenced by the global carbon cycle through physical and biogeochemical pathways. Tidal wetland environments play a vital role in the global carbon cycle by offsetting atmospheric CO₂ concentrations through their natural physiochemical processes of high autotrophic productivity, allochthonous organic matter deposition, anoxic soils, and continuous accretion which promotes carbon sequestration with long-term storage at the land-ocean margin. The Intergovernmental Panel on Climate Change (IPCC) and United States Global Change Research …

All Hands On Deck: Choosing Virtual End Effector Representations To Improve Near Field Object Manipulation Interactions In Extended Reality, Roshan Venkatakrishnan

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Extended reality, or "XR", is the adopted umbrella term that is heavily gaining traction to collectively describe Virtual reality (VR), Augmented reality (AR), and Mixed reality (MR) technologies. Together, these technologies extend the reality that we experience either by creating a fully immersive experience like in VR or by blending in the virtual and "real" worlds like in AR and MR.

The sustained success of XR in the workplace largely hinges on its ability to facilitate efficient user interactions. Similar to interacting with objects in the real world, users in XR typically interact with virtual integrants like objects, menus, windows, …

Understanding The Role Of Interactivity And Explanation In Adaptive Experiences, Lijie Guo

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Adaptive experiences have been an active area of research in the past few decades, accompanied by advances in technology such as machine learning and artificial intelligence. Whether the currently ongoing research on adaptive experiences has focused on personalization algorithms, explainability, user engagement, or privacy and security, there is growing interest and resources in developing and improving these research focuses. Even though the research on adaptive experiences has been dynamic and rapidly evolving, achieving a high level of user engagement in adaptive experiences remains a challenge. %????? This dissertation aims to uncover ways to engage users in adaptive experiences by incorporating …

Vanet Applications Under Loss Scenarios & Evolving Wireless Technology, Adil Alsuhaim

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In this work we study the impact of wireless network impairment on the performance of VANET applications such as Cooperative Adaptive Cruise Control (CACC), and other VANET applications that periodically broadcast messages. We also study the future of VANET application in light of the evolution of radio access technologies (RAT) that are used to exchange messages. Previous work in the literature proposed fallback strategies that utilizes on-board sensors to recover in case of wireless network impairment, those methods assume a fixed time headway value, and do not achieve string stability. In this work, we study the string stability of a …

Machine Learning-Based Data And Model Driven Bayesian Uncertanity Quantification Of Inverse Problems For Suspended Non-Structural System, Zhiyuan Qin

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Inverse problems involve extracting the internal structure of a physical system from noisy measurement data. In many fields, the Bayesian inference is used to address the ill-conditioned nature of the inverse problem by incorporating prior information through an initial distribution. In the nonparametric Bayesian framework, surrogate models such as Gaussian Processes or Deep Neural Networks are used as flexible and effective probabilistic modeling tools to overcome the high-dimensional curse and reduce computational costs. In practical systems and computer models, uncertainties can be addressed through parameter calibration, sensitivity analysis, and uncertainty quantification, leading to improved reliability and robustness of decision and …

Probing The Structure Of Water On Surfaces: From Water Absorption To Ice Nucleation, Jiarun Zhou

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Water, essential for all life forms, is the most abundant, simple, yet mysterious molecule in the world. This molecule, consisting of only three atoms, behaves in unexpectedly different ways with the change of environment. In the past, studies of water under different conditions (temperature, pressure, on the surfaces, with confinement) have been conducted using experimental and computational methods. However, the influence of a given environment on water properties is yet to be fully understood. This dissertation studies water at complex interfaces (surfaces with various chemistry and physics properties) in both the liquid and crystalline states. Various heterogeneous systems used to …

Ligand-Promoted Dissolution Of Uranyl Phosphate Across Scales, Brennan Ferguson

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The formation of uranyl phosphate precipitate is a remediation strategy because the low solubility of uranyl phosphate minerals, like chernikovite, limits the mobility of uranium in contaminated soils. However, organic ligands can complex with aqueous metal cations to form more soluble species. For example, citrate is a commonly occurring organic ligand produced by plants and microbes that increases the solubility of uranium and therefore the dissolution of uranyl phosphate minerals in the uranyl phosphate-citrate system. This effect is an important control on the mobility of uranium in organic-rich, and near-surface vegetated environments. Nevertheless, key aspects of the citrate-uranyl phosphate system …

Elucidation Of Active Site And Mechanism Of Metal Catalysts Supported In Nu-1000, Hafeera Shabbir

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Advances in extraction of shale oil and gas has increased the production of geographically stranded natural gas (primarily consisting of methane (C1) and ethane (C2)) that is burned on site. A potential utilization strategy for shale gas is to convert it into fuel range hydrocarbons by catalytic dehydrogenation followed by oligomerization by direct efficient catalysts. This work focuses on understanding metal cation catalysts supported on metal-organic framework (MOF) NU-1000 that will actively and selectively do this transformation under mild reaction conditions, while remaining stable to deactivation (via metal agglomeration or sintering). I built computational models validated by experimental methods to …

On Variants Of Sliding And Frank-Wolfe Type Methods And Their Applications In Video Co-Localization, Seyed Hamid Nazari

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In this dissertation, our main focus is to design and analyze first-order methods for computing approximate solutions to convex, smooth optimization problems over certain feasible sets. Specifically, our goal in this dissertation is to explore some variants of sliding and Frank-Wolfe (FW) type algorithms, analyze their convergence complexity, and examine their performance in numerical experiments. We achieve three accomplishments in our research results throughout this dissertation. First, we incorporate a linesearch technique to a well-known projection-free sliding algorithm, namely the conditional gradient sliding (CGS) method. Our proposed algorithm, called the conditional gradient sliding with linesearch (CGSls), does not require the …

Geology-Based Shear-Wave Velocity Model Of Reference Site Conditions In South Carolina For Seismic Site Response Analysis, Camilius Amevorku

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Assessing earthquake hazard in the State of South Carolina is important because it is one of the most seismically active regions of the eastern United States and has experienced earthquakes of damaging levels in the historical past. Examples of these damaging seismic events are the 1886 Charleston earthquake (M 6.7 to 7.5) and the 1913 Union County earthquake (M 4.5 to 5.5).

Small-strain shear-wave velocity (V_S) is an important parameter in performing site response analysis. The deep nature of the top of reference firm rock (i.e., V_S ≥ 760 m/s or B-C boundary) due to …

Quantum-Mechanical Evaluation Of Defects In Uranium-Bearing Materials, Megan Hoover

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Quantum-mechanical calculations using density functional theory with the generalized gradient approximation were employed to investigate the effects dopants have on the uranium dioxide (UO₂) structure. Uraninite is a common U⁴⁺ mineral in the Earth's crust and an important material used to produce energy and medical isotopes. Though the incorporation mechanism remains unclear, divalent cations are known to incorporate into the uranium dioxide system. Three charge-balancing mechanisms were evaluated to achieve a net neutral system, including the substitution of (1) a divalent cation for a tetravalent uranium atom and oxygen atom; (2) two divalent cations for a tetravalent …

Development Of A Reverse Engineered, Parameterized, And Structurally Validated Computational Model To Identify Design Parameters That Influence American Football Faceguard Performance, William Ferriell

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Traumatic brain injury (TBI) continues to have the greatest incidence among athletes participating in American football. The headgear design research community has focused on developing accurate computational and experimental analysis techniques to better assess the ability of headgear technology to attenuate impacts and protect athletes from TBI. Despite efforts to innovate the headgear system, minimal progress has been made to innovate the faceguard. Although the faceguard is not the primary component of the headgear system that contributes to impact attenuation, faceguard performance metrics, such as weight, structural stiffness, and visual field occlusions, have been linked to athlete safety. To improve …

Controlled Manipulation Of Droplets On Fibers: Fundamentals And Printing Applications, Yueming Sun

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In this dissertation, the drop interactions with a single fiber is discussed under an application angle for the development on new Drop-on-Demand (DOD) printhead using a fiber-in-a-tube platform[1] to print highly viscous materials[2]. To control the drop formation and manipulation on fiber, one needs to know how the fiber wetting properties and the fiber diameter influence drop formation. And then, one needs to know the effects of fiber movement in the device on drop formation. These two questions constitute the main theme of this dissertation.

Before this study, it was accepted that the liquids could not form axisymmetric droplets if …

Subwavelength Engineering Of Silicon Photonic Waveguides, Farhan Bin Tarik

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The dissertation demonstrates subwavelength engineering of silicon photonic waveguides in the form of two different structures or avenues: (i) a novel ultra-low mode area v-groove waveguide to enhance light-matter interaction; and (ii) a nanoscale sidewall crystalline grating performed as physical unclonable function to achieve hardware and information security. With the advancement of modern technology and modern supply chain throughout the globe, silicon photonics is set to lead the global semiconductor foundries, thanks to its abundance in nature and a mature and well-established industry. Since, the silicon waveguide is the heart of silicon photonics, it can be considered as the core …

Porous Silicon Photonics For Label-Free Interferometric Biosensing And Flat Optics, Tahmid Hassan Talukdar

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This dissertation uses porous silicon as a material platform to explore novel optical effects in three domains: (i) It studies dispersion engineering in integrated waveguides to achieve high performance group index sensing. With proper design parameters, the sensor waveguides can theoretically achieve 6 times larger group index shift compared to the actual bulk effective refractive index shift. We demonstrate the guided mode confinement factor to be a key parameter in design and implementation of these waveguides. (ii) It explores multicolor laser illumination to experimentally demonstrate perceptually enhanced colorimetric sensing, overcoming the limitations faced by many contemporary colorimetric sensors. Our technique …

Characterization Of Water Flow And Solute Transport Driven By Preferential Flow In Soil Vadose Zone, Abdullah Al Mamun

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The vadose zone acts as a buffer zone between the ground surface and the aquifers underneath and controls the transmission of infiltrating water and contaminants, for example, pesticides and chemical spills. Therefore, understanding the flow and transport processes that dominate the vadose zone is important. Macropores are ubiquitous and particularly found in abundance in the vadose zone. These macropores facilitate preferential flow, through which water travels rapidly deep into the soil, bypassing most of the porous matrix. Preferential flow and transport have environmental significance as their processes impact hydrology, ecology, agriculture, subsurface contamination, and waste management sectors. Thus, the overall …

Extractive Membranes For The Detection And Screening Of Waterborne Plutonium, James Foster

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The development of rapid screening tools for special nuclear materials remains a crucial focus for nonproliferation efforts. Traditional approaches for the analysis of trace-level Pu isotopes in water requires tedious and time-consuming sample preparation steps that do not lend well to expeditious screening. Therefore, a novel analytical method that combines both Pu concentration and source preparation into a single detection system would make for an invaluable tool for nuclear security applications. Extractive membranes absorbers can help to fulfill this role as they are capable of concentrating Pu to detectable limits while subsequently serving as alpha spectrometry sample sources. In Chapter …

Synthesis And Molecular Processes Governing Self-Healing Polymeric Materials, Siyang Wang

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Self-healing polymers capable of recovering from physical damages are promising materials for advanced technologies. In these studies, we developed routes to achieve self-healable properties in acrylic-based copolymers that rely on non-covalent dipolar interactions present in essentially all polymeric materials. Using a combination of spectroscopic tools, thermo-mechanical analysis, and molecular dynamic (MD) simulations, these studies have shown that dipolar interactions lead to conformational changes of macromolecular segments which, in turn, result in self-healing without external intervention. This dissertation also describes the development of novel self-healable acrylic-based covalent adaptable networks (CANs) that combine reprocessing and self-healing properties. The utilization of dipolar interactions …

Wetland Uranium Transport Via Iron-Organic Matter Flocs And Hyporheic Exchange, Connor J. Parker

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Uranium (U) released from the M-Area at the Department of Energy Savannah River Site into Tims Branch, a seasonal wetland and braided stream system, is estimated to be 43,500 kg between 1965 and 1984. The motivation for this work is the uranium’s persistence in the wetland for decades, where it is estimated that 80% of the U currently remains in the Tims Branch wetland. U has begun to incorporate into wetland iron (Fe) and carbon cycles, associating with local Fe mineralogy and deposits of rich wetland organic matter (OM). The objective of this work is to characterize the chemical phases …

An Algorithm For Biobjective Mixed Integer Quadratic Programs, Pubudu Jayasekara Merenchige

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Multiobjective quadratic programs (MOQPs) are appealing since convex quadratic programs have elegant mathematical properties and model important applications. Adding mixed-integer variables extends their applicability while the resulting programs become global optimization problems. Thus, in this work, we develop a branch and bound (BB) algorithm for solving biobjective mixed-integer quadratic programs (BOMIQPs). An algorithm of this type does not exist in the literature.

The algorithm relies on five fundamental components of the BB scheme: calculating an initial set of efficient solutions with associated Pareto points, solving node problems, fathoming, branching, and set dominance. Considering the properties of the Pareto set of …

Decision Environments To Encourage More Sustainable Infrastructure Outcomes, Earl Shealy

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Physical infrastructure (i.e. roads, pipelines, airports, dams, landfills, and water treatment systems) contributes directly to sustainability outcomes such as energy and water use and climate changing emissions. The infrastructure built today will likely impact future generations for many years. Planning, design and development decisions about infrastructure are critical to the future performance of these systems. Such decisions about infrastructure are complex with multiple variables, alternative options, and design stages. To manage decisions that exceed cognitive capacity to consider all options, decision makers often create mental shortcuts (heuristics), and accompanied errors (biases). The potential cognitive biases when dealing with complex decisions …

Earth Abundant Thin Film Technology For Next Generation Photovoltaic Modules, Githin Alapatt

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With a cumulative generation capacity of over 100 GW, Photovoltaics (PV) technology is uniquely poised to become increasingly popular in the coming decades. Although, several breakthroughs have propelled PV technology, it accounts for only less than 1% of the energy produced worldwide. This aspect of the PV technology is primarily due to the somewhat high cost per watt, which is dependent on the efficiency of the PV cells as well as the cost of manufacturing and installing them. Currently, the efficiency of the PV conversion process is limited to about 25% for commercial terrestrial cells; improving this efficiency can increase …

Toward Understanding The Thermodynamics And Mechanisms Of Actinide Sorption Reactions, Shanna Estes

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The environmental fate of actinides is greatly influenced by interfacial reactions, including sorption onto solid surfaces. Because changes in the primary hydration sphere of the actinide are expected to greatly influence the thermodynamics (i.e., reaction enthalpy and entropy) of these reactions, examining actinide sorption thermodynamics may provide insight into actinide sorption mechanisms. Additionally, examining actinide sorption thermodynamics may enhance the ability to model or predict these reactions in environmental or engineered systems where variable or elevated temperatures are expected. However, few researchers have studied actinide sorption thermodynamics. Therefore, this research examined the thermodynamics of Eu(III) (a trivalent actinide analog), Th(IV), …

A Comprehensive Assessment Methodology Based On Life Cycle Analysis For On-Board Photovoltaic Solar Modules In Vehicles, Mahmoud Abdelhamid

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This dissertation presents a novel comprehensive assessment methodology for using on-board photovoltaic (PV) solar technologies in vehicle applications. A well-to-wheels life cycle analysis based on a unique energy, greenhouse gas (GHG) emission, and economic perspective is carried out in the context of meeting corporate average fuel economy (CAFE) standards through 2025 along with providing an alternative energy path for the purpose of sustainable transportation. The study includes 14 different vehicles, 3 different travel patterns, in 12 U.S. states and 16 nations using 19 different cost analysis scenarios for determining the challenges and benefits of using on-board photovoltaic (PV) solar technologies …