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LSU Doctoral Dissertations

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Full-Text Articles in Physical Sciences and Mathematics

Factors Affecting Short-Term Oxygen Variability In The Northern Gulf Of Mexico Hypoxic Zone, Brenda Leroux Babin Jan 2012

Factors Affecting Short-Term Oxygen Variability In The Northern Gulf Of Mexico Hypoxic Zone, Brenda Leroux Babin

LSU Doctoral Dissertations

Open-water continuous monitoring of DO concentrations at a single station (C6) in the Gulf of Mexico from 1989 to 2008 afforded an excellent opportunity to characterize short-term oxygen variability and to estimate the relative importance of key physical and biological factors controlling the development, persistence, and dissipation of hypoxia. I investigated temporal trends in three aspects of short-term DO variability: respiration rates (i.e., how quickly bottom waters become hypoxic), persistence of hypoxia, and the dissipation of hypoxia (i.e., re-aeration events). I identified the range of respiration rates present at the study site, and showed how these rates vary throughout the …


Geometrical And Electronic Structure Of Metal Oxide Nanoparticles On Silica And Alumina, Udaya Indike Rodrigo Jan 2012

Geometrical And Electronic Structure Of Metal Oxide Nanoparticles On Silica And Alumina, Udaya Indike Rodrigo

LSU Doctoral Dissertations

Recent studies demonstrated nanometer-scale combustion-generated nanoparticles cause demonstrable health effects. It is essential to understand the chemical characteristics of these nanoparticles. Since combustion-generated nanoparticles arise in complex mixtures, we employed a dendrimeric method to generate simpler, more reproducible nanoparticles, which were tethered to fumed silica and alumina to provide surrogates for fly ash. We collected XANES and EXAFS data, which are useful for characterizing disordered mixtures where the metal is a minor component. The effect of particle size on structural properties was studied with copper oxide nanoparticles on fumed silica. XANES data demonstrated copper atoms in the nanoparticles are present …


Software Architectural Support For Tangible User Interfaces In Distributed, Heterogeneous Computing Environments, Cornelius Toole Jan 2012

Software Architectural Support For Tangible User Interfaces In Distributed, Heterogeneous Computing Environments, Cornelius Toole

LSU Doctoral Dissertations

This research focuses on tools that support the development of tangible interaction-based applications for distributed computing environments. Applications built with these tools are capable of utilizing heterogeneous resources for tangible interaction and can be reconfigured for different contexts with minimal code changes. Current trends in computing, especially in areas such as computational science, scientific visualization and computer supported collaborative work, foreshadow increasing complexity, distribution and remoteness of computation and data. These trends imply that tangible interface developers must address concerns of both tangible interaction design and networked distributed computing. In this dissertation, we present a software architecture that supports separation …


Function And Diversity Of The Ship, Trinity, And Tiger Shoal Complex, With Emphasis On Macrofauna And Spawning Blue Crabs (Callinectes Sapidus), Carey George Gelpi Jr. Jan 2012

Function And Diversity Of The Ship, Trinity, And Tiger Shoal Complex, With Emphasis On Macrofauna And Spawning Blue Crabs (Callinectes Sapidus), Carey George Gelpi Jr.

LSU Doctoral Dissertations

The ecological and economic value of sandy shoals off the Louisiana coast is not well understood. During three years of comprehensive benthic sampling and environmental measurements I studied the Ship, Trinity, Tiger Shoal Complex (STTSC), which comprises changing and discrete benthic habitats including high relief sandy shoals, and muddier, mostly deeper off-shoal areas, prone to hypoxia. Benthic macrofaunal assemblages of shoals included endemic species, and shoal communities were significantly different from each other and the muddier offshoal habitat, contributing to northern Gulf of Mexico (GoM) regional biodiversity. Sand percentage was the most influential environmental parameter shaping macrofaunal community composition across …


The New Stochastic Integral And Anticipating Stochastic Differential Equations, Benedykt Szozda Jan 2012

The New Stochastic Integral And Anticipating Stochastic Differential Equations, Benedykt Szozda

LSU Doctoral Dissertations

In this work, we develop further the theory of stochastic integration of adapted and instantly independent stochastic processes started by Wided Ayed and Hui-Hsiung Kuo in [1,2]. We provide a first counterpart to the Itô isometry that accounts for both adapted and instantly independent processes. We also present several Itô formulas for the new stochastic integral. Finally, we apply the new Itô formula to solve a linear stochastic differential equations with anticipating initial conditions.


Fabrication, Analysis, Application, And Characterization Of Core-Containing Microparticles And Hydrophilic Microfluidic Devices Produced Via The Primary- And In Situ Tertiary-Amine Catalyzed Michael Addition Of Multifunctional Thiols To Multifunctional Acrylates, Christopher O. Bounds Jan 2012

Fabrication, Analysis, Application, And Characterization Of Core-Containing Microparticles And Hydrophilic Microfluidic Devices Produced Via The Primary- And In Situ Tertiary-Amine Catalyzed Michael Addition Of Multifunctional Thiols To Multifunctional Acrylates, Christopher O. Bounds

LSU Doctoral Dissertations

The objective of this research was to investigate amine-catalyzed thiol-acrylate chemistry for various novel applications that could fully utilize the untapped potential of this useful and robust chemistry. The use of this chemistry in each application solved a problem, improved on a disadvantage of current technologies, and decreased the level of complexity in association with required time, cost, and/or preparation conditions. The first novel application conceived, applied, and analyzed was in the field of microencapsulation. A novel approach for the preparation of microparticles via a dispersion polymerization using the primary amine-catalyzed addition of a trithiol to a triacrylate was realized …


Studies Of A Dirhodium Tetraphosphine Catalyst For Hydroformylation And Aldehyde-Water Shift Catalysis, Aaron Rider Barnum Jan 2012

Studies Of A Dirhodium Tetraphosphine Catalyst For Hydroformylation And Aldehyde-Water Shift Catalysis, Aaron Rider Barnum

LSU Doctoral Dissertations

Research into the dirhodium tetraphosphine catalyst precursor [rac-Rh2(nbd)2(et,ph-P4)](BF4)2 shows it is capable of forming a highly active and regioselective hydroformylation catalyst in situ when using an acetone or acetone/water solvent. Hydroformylation experiments (using 1-hexene), FT-IR studies, and acid-base studies were performed to better understand the various complexes of the dirhodium catalyst cycle. These studies lead to the newly proposed catalyst mechanism when performed in an acetone/water solution, using the monocationic [rac-Rh2(H)(µ-CO)2(CO) (et,ph-P4)]+ as the proposed active catalyst complex for hydroformylation. For the conversion of 1-hexene to heptanal, it is capable of performing an initial rate of 30 turnovers per min, …


Novel Nonresonant And Resonant Mechanisms Leading To The Breakdown Of The Franck-Condon Approximation In Photoionization, David Adam Hardy Jan 2012

Novel Nonresonant And Resonant Mechanisms Leading To The Breakdown Of The Franck-Condon Approximation In Photoionization, David Adam Hardy

LSU Doctoral Dissertations

This thesis attempts to answer the question of how electrons interact with a molecular framework prior to and during emission through photoionization. These studies interrogate several behaviors of allowed and forbidden photoelectron transitions such as shape resonances, non-resonant intrachannel vibronic coupling as a result of Cooper minima, and chemically-induced nonresonant coupling, all of which provide new insights into correlations between the electronic and molecular degrees of freedom. Research presented in this thesis utilizes high-resolution photoelectron spectroscopy, and undulator-based synchrotron radiation at the Advanced Light Source, a synchrotron radiation source in Berkeley, California. Data are collected from near threshold to several …


Skill Assessment And Optimization Of The Third Generation Wave Models For Applications In Gulf Of Mexico, Seyed Mostafa Siadatmousavi Jan 2012

Skill Assessment And Optimization Of The Third Generation Wave Models For Applications In Gulf Of Mexico, Seyed Mostafa Siadatmousavi

LSU Doctoral Dissertations

Numerical phase-averaged wave models are the best option to obtain the spatial and temporal distribution of the wave energy over a large domain, such as the Gulf of Mexico. Parallel implementation of unstructured SWAN and WAVEWATCH-III were engaged in this research to evaluate the performance of third generation wave models for different conditions. Met-ocean data from a network of NDBC buoys and WAVCIS stations were used to assess the predictive skills of the wave models. Deep water wave energy dissipation formulations were carefully analyzed and modified to improve the accuracy of the bulk wave parameters. Moreover, the importance of the …


Searches For Gravitational Waves From Perturbed Black Holes In Data From Ligo Detectors, Sarah Elizabeth Caudill Jan 2012

Searches For Gravitational Waves From Perturbed Black Holes In Data From Ligo Detectors, Sarah Elizabeth Caudill

LSU Doctoral Dissertations

Black hole perturbation theory predicts that a perturbed black hole will emit gravitational waves in a superposition of quasi-normal modes. Various astrophysical processes can produce such a black hole including the merger of two compact binary neutron stars or black holes. The final form of the waveform from such a system is known as a ringdown. We discuss the search through data from LIGO's fifth science run for ringdown gravitational waves from intermediate mass black holes using a matched filtering pipeline. We outline the improvements to the pipeline since LIGO's fourth science run including the creation of a fully automated …


Paley-Wiener Theorem For Line Bundles Over Compact Symmetric Spaces, Vivian Mankau Ho Jan 2012

Paley-Wiener Theorem For Line Bundles Over Compact Symmetric Spaces, Vivian Mankau Ho

LSU Doctoral Dissertations

We generalize a Paley-Wiener theorem to homogeneous line bundles $L_\chi$ on a compact symmetric space U/K with $\chi$ a nontrivial character of K. The Fourier coefficients of a $\chi$-bi-coinvariant function f on U are defined by integration of f against the elementary spherical functions of type $\chi$ on U, depending on a spectral parameter $\mu$, which in turn parametrizes the $\chi$-spherical representations $\pi$ of U. The Paley-Wiener theorem characterizes f with sufficiently small support in terms of holomorphic extendability and exponential growth of their $\chi$-spherical Fourier transforms. We generalize Opdam's estimate for the hypergeometric functions in a bigger domain with …


Advances In Quantum Optical Metrology And The Establishment Of An Invisible Quantum Tripwire, Steven Blane Mccracken Jan 2012

Advances In Quantum Optical Metrology And The Establishment Of An Invisible Quantum Tripwire, Steven Blane Mccracken

LSU Doctoral Dissertations

This thesis presents a summary of the foundation and background of the field of quantum optics, and an analysis of some recent discoveries in various fields of which I have aided in furthering investigative research and advancement through publications. Such topics include numerical optimization of generalized quantum states used in phase sensitive quantum metrology, an analysis of object detection through the use of quantum interferometry in the presence of lossy conditions, and the use of the latter technique to propose an invisible quantum tripwire. First is a collaborative effort to numerically optimize quantum optical states for quantum metrological applications. We …


Investigations Into The Role Of Humic Acid In Biomembrane Permeability And The Effects Of Naturally Formed Gold And Silver Nanoparticles On These Interactions, Loice Marklyne Ojwang Jan 2012

Investigations Into The Role Of Humic Acid In Biomembrane Permeability And The Effects Of Naturally Formed Gold And Silver Nanoparticles On These Interactions, Loice Marklyne Ojwang

LSU Doctoral Dissertations

The mechanism and kinetics of the interaction of humic acids (HAs) with a 1-palmitoyl-2-oleoyl-Sn-glycero-3-phosphatidylcholine (POPC) large unilamellar vesicle (LUV) model biomembrane system were studied by fluorescence spectroscopy. All three HAs studied induced a perturbation to the biomembrane bilayer structure at pH 4.8. Concentration dependence studies revealed that biomembrane perturbation increased with increasing HA concentrations for Suwannee River HA (SWHA) from 0 to 20 mg C/L. For both Leonardite HA (LAHA) and Florida Peat HA (FPHA) aggregation influenced biomembrane perturbation at concentrations above 5 and 7.5 mg C/L, respectively. Temperature studies over the environmentally relevant ranges of 10 to 30 °C …


The Effect Of Inorganic Fillers On The Properties Of Wood Plastic Composites, Birm June Kim Jan 2012

The Effect Of Inorganic Fillers On The Properties Of Wood Plastic Composites, Birm June Kim

LSU Doctoral Dissertations

The effect of inorganic fillers including precipitated calcium carbonate (PCC), glass fiber (GF), and nano-clay on properties of structured WPCs was investigated. In PCC-bamboo-polymer hybrid composites, tensile and flexural moduli were improved with increasing PCC content. After silane treatment of bamboo, RBF-filled hybrid composites showed better mechanical properties compared to those of GBP-filled hybrid composites. The hybrid composites showed 3-4 times higher modulus than those of PCC-filled composites at high PCC levels. Various property differences were observed between weak- and strong-core coextruded systems with shell composition changes. While the weak-core systems showed improved flexural strengths compared to their core-only control, …


Design, Synthesis, Characterization, And Application Of Peptides As Different Medical Treatment, Krystal Renee Fontenot Jan 2012

Design, Synthesis, Characterization, And Application Of Peptides As Different Medical Treatment, Krystal Renee Fontenot

LSU Doctoral Dissertations

A peptide is defined, as a molecule that contains less than fifty amino acids; anything larger is a protein. Peptides are important molecules because they have diverse uses. Peptides were utilized in two ways: 1) Peptide bioconjugates containing a fluorescent porphyrin or phthalocyanine macrocycle were designed and investigated, with or without a PEG moiety for selective targeting of the epidermal growth factor receptor (EGFR). 2) Amyloid aggregating mitigating peptides (AAMPs) was synthesized and investigated containing polar amino acids, MiniPEGs, and/or ααAAs that have the ability to inhibit and disrupt Amyloid Beta (Aβ). The peptide bioconjugates containing a porphyrin or phthalocyanine …


Biomass Energy Production In Louisiana: A Gis Study On The Supply Chain, Anil Raj Kizhakkepurakkal Jan 2012

Biomass Energy Production In Louisiana: A Gis Study On The Supply Chain, Anil Raj Kizhakkepurakkal

LSU Doctoral Dissertations

One major drawback of biomass fuel is its bulky nature and the resulting high cost of transporting the fuel to the facility where the energy is being produced. Hence, supply chain of biomass residues plays a crucial role in determining the financial viability of bioenergy production. Transporting biomass for energy purposes more than 50 miles (80 km) is not considered economically feasible in most conditions. In the wood energy scenario, the maximum distance is more often restricted to distances of less than 200 km between production and consumption (via road). A study was done to determine logging residues and agricultural …


Beta-Diketone And Beta-Ketoenamine Based Molecular Squares, Jackson Kiplagat Cherutoi Jan 2012

Beta-Diketone And Beta-Ketoenamine Based Molecular Squares, Jackson Kiplagat Cherutoi

LSU Doctoral Dissertations

Abstract This dissertation focuses on synthesis of β-diketone and β-ketoenamine ligands for molecular polygons. Previous work with the bis(β-diketone) m-pbaH2 showed that it can be converted to a copper molecular square, Cu4(m-pba)4, but its use in host-guest reactions was limited by its low solubility in most organic solvents. Accordingly, in the present work, the m-pbhxH2 ligand, with pentyl chains replacing the methyl groups in the β-diketone moieties of m-pbaH2, was successfully prepared beginning with 6-dodecyne. This ligand reacts with Cu2+ to make the molecular square Cu4(m-pbhx)4, which is soluble in a wider range of solvents. Host-guest reactions of Cu4(m-pbhx)4 with …


Subgradient Formulas For Optimal Control Problems With Constant Dynamics, Lingyan Huang Jan 2012

Subgradient Formulas For Optimal Control Problems With Constant Dynamics, Lingyan Huang

LSU Doctoral Dissertations

In this thesis our fi_x000C_rst concern is the study of the minimal time function corresponding to control problems with constant convex dynamics and closed target sets. Unlike previous work in this area, we do not make any nonempty interior or calmness assumptions and the minimal time functions is generally non-Lipschitzian. We show that the Proximal and Fréchet subgradients of the minimal time function are computed in terms of normal vectors to level sets. And we also computed the subgradients of the minimal time function in terms of the F-projection. Secondly, we consider the value function for Bolza Problem in optimal …


Identification And Incorporation Of Quantitative Indicators Of Ecosystem Function Into Single-Species Fishery Stock Assessment Models And The Associated Biological Reference Points, Melissa Hedges Monk Jan 2012

Identification And Incorporation Of Quantitative Indicators Of Ecosystem Function Into Single-Species Fishery Stock Assessment Models And The Associated Biological Reference Points, Melissa Hedges Monk

LSU Doctoral Dissertations

The move towards an ecosystem approach to fisheries management requires baseline information on the biotic communities and an understanding of the interactions among species. The two objectives of this study were to describe the demersal fish community (DFC) associated with the northwestern Gulf shrimp trawl fishery, and to utilize a multispecies Lotka-Volterra model to examine possible community level effects of fishing. Community level effects include predator-prey interactions and the responses of fish in the same community to fishing pressure. The summer and fall Southeast Area Monitoring and Assessment Program (SEAMAP) bottomfish trawl surveys were used to identify spatial and temporal …


Chemical And Biological Evaluation Of Antibiotic-Based Ionic Liquids And Gumbos Against Pathogenic Bacteria, Marsha Rae Cole Jan 2012

Chemical And Biological Evaluation Of Antibiotic-Based Ionic Liquids And Gumbos Against Pathogenic Bacteria, Marsha Rae Cole

LSU Doctoral Dissertations

The research presented in this dissertation explores a novel pragmatic therapeutic approach for control, prevention, and treatment of infectious disease using Active-Pharmaceutical Ingredient-based Ionic Liquids (API-ILs) and Groups of Uniform Materials Based on Organic Salts (GUMBOS). Accordingly, several antiseptic- and antibiotic-based API-ILs and GUMBOS were synthesized and characterized using a combination of analytical and microbiological techniques. Overall, this research presents an advanced alternative to combination antibiotic therapy by using a novel group of ionic antimicrobial materials that have controlled pharmacokinetics, improved bioavailabilities, reduced toxicities, multi-modal properties, and potent antimicrobial spectrum of activity as a viable alternative to combating bacterial infections. …


Hypercube Diagrams For Knots, Links, And Knotted Tori, Ben Mccarty Jan 2012

Hypercube Diagrams For Knots, Links, And Knotted Tori, Ben Mccarty

LSU Doctoral Dissertations

For a knot K the cube number is a knot invariant defined to be the smallest n for which there is a cube diagram of size n for K. Examples of knots for which the cube number detects chirality are presented. There is also a Legendrian version of this invariant called the Legendrian cube number. We will show that the Legendrian cube number distinguishes the Legendrian left hand torus knots with maximal Thurston-Bennequin number and maximal rotation number from the Legendrian left hand torus knots with maximal Thurston-Bennequin number and minimal rotation number. Finally, there is a generalization of cube …


Entanglement, Uncertainty And Relativity In Fundamental Mechanics With An Application In Qkd, Christopher David Richardson Jan 2012

Entanglement, Uncertainty And Relativity In Fundamental Mechanics With An Application In Qkd, Christopher David Richardson

LSU Doctoral Dissertations

In this dissertation I will probe the innate uncertainty of quantum mechanics. After deriving the necessary tools I will tackle Popper's experiment, a long misunderstood thought experiment with recent experimental results. I will then discuss how uncertainty changes when making measurements from different relativistic reference frames and resolve some on the tension between quantum mechanics and relativity. Finally I utilize the practical aspect of quantum uncertainty and describe a practical quantum key distribution scheme.


Developing A Geospatial Protocol For Coral Epizootiology, Jennifer Anne Lentz Jan 2012

Developing A Geospatial Protocol For Coral Epizootiology, Jennifer Anne Lentz

LSU Doctoral Dissertations

This dissertation explores how geographic information systems (GIS) and spatial statistics, specifically the techniques used to map, detect, and spatially analyze disease epidemics, could be used to advance our understanding of coral reef health. Given that different types of spatial analysis, as well as different parameter settings within each analysis, can produce noticeably different results, poor selection or improper use of a given technique would likely lead to inaccurate representations of the spatial distribution and false interpretations of the disease. For this reason, I performed a comprehensive review of the following types of exploratory spatial data analysis (ESDA): mapping and …


Total Synthesis Of A Virotoxin And Analogs For Conformational Studies, Benson Jumba Edagwa Jan 2012

Total Synthesis Of A Virotoxin And Analogs For Conformational Studies, Benson Jumba Edagwa

LSU Doctoral Dissertations

This dissertation describes the first total synthesis of alloviroidin in trace amounts, along with that of three analogs containing L-proline (Pro), trans-3-hydroxyproline (3-Hyp) or cis-4-hydroxyproline (4-hyp) residue substituting for 2,3-trans-3,4-trans-dihydroxyproline in the natural product. We report herein an efficient strategy that provides a dipeptide containing a (2S,4S)-4,5-dihydroxyleucine (dihyLeu) residue, including a diastereoselective dihydroxylation. Nα-Carbobenzyloxy-(2S)-4,5-dehydroleucine was coupled with valine ethyl ester to give a dipeptide that was subjected to a Sharpless asymmetric dihydroxylation to introduce the diol. The relative configuration at C4 was assigned as S by X-ray crystallography after derivatization as an α-amino-γ-lactone hydrochloride salt. The preparation of the 2-(methylsulfonyl)tryptophan …


The Effects Of Spatial Confinement And Oxygen Stoichiometry On Complex Metal Oxides, Zhaoliang Liao Jan 2012

The Effects Of Spatial Confinement And Oxygen Stoichiometry On Complex Metal Oxides, Zhaoliang Liao

LSU Doctoral Dissertations

Complex metal oxides, such as transition-metal oxides, appearing with exotic properties and optimal functionalities, present formidable challenges in condensed matter physics, while at the same time, immense opportunities in materials science and engineering. The signature of these materials is the multitude of competing ground states that can be tuned or manipulated by doping, structural modification, strain induction, or the application of external stimulus, such as pressure, electric or magnetic fields, etc. The interest in these materials stems from the richness of their novel properties, the complexity of underlying physics, and the promise of technological applications. Novel phenomena emerge by spatial …


Nitrogen And Carbon Export To The Gulf Of Mexico By The Atchafalaya River, A Major Distributary Of The Mississippi River, April Elizabeth Bryantmason Jan 2012

Nitrogen And Carbon Export To The Gulf Of Mexico By The Atchafalaya River, A Major Distributary Of The Mississippi River, April Elizabeth Bryantmason

LSU Doctoral Dissertations

Summer hypoxia in the Northern Gulf of Mexico has been attributed to large nutrient inputs, especially nitrate-nitrogen, from the Mississippi-Atchafalaya River system. The 2008 Gulf Hypoxia Action Plan calls for river corridor wetland restoration to reduce nitrate loads, but it is largely unknown how effective riverine wetland systems in the lower Mississippi River (MR) are for nitrate removal. This dissertation research examined nitrate and carbon export from the Atchafalaya River (AR) to: (1) determine nitrate processing by a river swamp basin under varied seasons, (2) investigate nitrate retention and processing in the AR during a major flood event, and (3) …


Cluster Based Jamming And Countermeasures For Wireless Sensor Network Mac Protocols, David Trammell Jan 2012

Cluster Based Jamming And Countermeasures For Wireless Sensor Network Mac Protocols, David Trammell

LSU Doctoral Dissertations

A wireless sensor network (WSN) is a collection of wireless nodes, usually with limited computing resources and available energy. The medium access control layer (MAC layer) directly guides the radio hardware and manages access to the radio spectrum in controlled way. A top priority for a WSN MAC protocol is to conserve energy, however tailoring the algorithm for this purpose can create or expose a number of security vulnerabilities. In particular, a regular duty cycle makes a node vulnerable to periodic jamming attacks. This vulnerability limits the use of use of a WSN in applications requiring high levels of security. …


On The Synthesis, Characterization, And Magnetization Of Ln-M-X (Ln = Lanthanide; M = Ti-Cr, Cu, Mo, Pd; X = Al, Ga) Intermetallics, Michael James Kangas Jan 2012

On The Synthesis, Characterization, And Magnetization Of Ln-M-X (Ln = Lanthanide; M = Ti-Cr, Cu, Mo, Pd; X = Al, Ga) Intermetallics, Michael James Kangas

LSU Doctoral Dissertations

The focus of the research presented herein was to grow single crystals of Ln-M-X (Ln = lanthanide; M = Ti-Cr, Cu, Mo, Pd; X = Al, Ga) intermetallic compounds and to characterize their crystal structures and physical properties. Overall, the flux growth technique facilitated a detailed analysis of previously known structure-types (LnM2Al20 (Ln = La, Ce, Pr, Yb; M = Ti, V, Cr), Ln6M4Al43 (Ln = Gd, Yb; M = Cr, Mo), and Yb2Pd3Ga9), as well as the synthesis and characterization of new compounds (LnCrxGa3 (Ln = Ho, Er; x ~ 0.13), YbCr2Al20-xFex (x ~ 0.2), Ln(Cu,Al,Ga)13-x, and Ln2PdGa12 (Ln …


Visualization Of Time-Varying Data From Atomistic Simulations And Computational Fluid Dynamics, Bidur Bohara Jan 2012

Visualization Of Time-Varying Data From Atomistic Simulations And Computational Fluid Dynamics, Bidur Bohara

LSU Doctoral Dissertations

Time-varying data from simulations of dynamical systems are rich in spatio-temporal information. A key challenge is how to analyze such data for extracting useful information from the data and displaying spatially evolving features in the space-time domain of interest. We develop/implement multiple approaches toward visualization-based analysis of time-varying data obtained from two common types of dynamical simulations: molecular dynamics (MD) and computational fluid dynamics (CFD). We also make application case studies. Parallel first-principles molecular dynamics simulations produce massive amounts of time-varying three-dimensional scattered data representing atomic (molecular) configurations for material system being simulated. Rendering the atomic position-time series along with …


Strongly Correlated Electron Behavior In Transition Metal Intermetallics: Enhanced Thermoelectricity And Quantum Criticality In Fega₃ And Superconductivity In Nibi₃, Neel Saman Kumara Haldolaarachchige Jan 2012

Strongly Correlated Electron Behavior In Transition Metal Intermetallics: Enhanced Thermoelectricity And Quantum Criticality In Fega₃ And Superconductivity In Nibi₃, Neel Saman Kumara Haldolaarachchige

LSU Doctoral Dissertations

TGa3 (T = Fe, Ru & Os) and RuIn3 are a class of isostructural intermetallic binary compounds with interesting physical and structural properties. These materials are non-magnetic, narrow band gap semiconductors with large n-type thermopower below room temperature. Chemical doping drastically changes physical properties and thermoelectric properties enhances by large percentage over the pure compounds. An important structural feature of FeGa3 is the fact that the four Fe atoms per unit cell exist as two Fe-Fe dimers. The nonmagnetic (NM) ground state of FeGa3 may be a consequence of the dimer spins being aligned in an antiparallel singlet state. We …