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Monitoring microbe-induced physical property changes using high-frequency acoustic waveform data: Toward the development of a microbial megascope

Description: A laboratory investigation was undertaken to determine the effect of microbe generated gas bubbles in controlled, saturated sediment columns utilizing a novel technique involving acoustic wave propagation. Specifically, the effect of denitrifying bacteria on saturated flow conditions was evaluated in light of the stimulated production of N{sub 2} gas and the resulting plugging of the pore throats. The propagation of high frequency acoustic waves through the sediment columns was used to locate those regions in the column where gas accumulation occurred. Over a period of six weeks, regions of gas accumulation resulted in the attenuation of acoustic wave energies with the decreases in amplitude typically greater than one order of magnitude.
Date: May 20, 2002
Creator: Williams, Kenneth Hurst
Partner: UNT Libraries Government Documents Department

Enhanced mass removal due to phase explosion during high irradiance nanosecond laser ablation of silicon

Description: The morphology of craters resulting from high irradiance laser ablation of silicon was measured using a white light interferometry microscope. The craters show a dramatic increase in their depth and volume at a certain irradiance, indicating a change in the primary mechanism for mass removal. Laser shadowgraph imaging was used to characterize and differentiate the mass ejection processes for laser irradiances above and below the threshold value. Time-resolved images show distinct features of the mass ejected at irradiances above the threshold value including the presence of micron-sized particulates; this begins at approximately 300 {approx} 400 ns after the start of laser heating. The analysis of the phenomena was carried out by using two models: a thermal evaporation model and a phase explosion model. Estimation of the crater depth due to the thermally evaporated mass led to a large underestimation of the crater depth for irradiances above the threshold. Above the threshold irradiance, the possibility of phase explosion was analyzed. Two important results are the thickness of the superheated liquid layer that is close to the critical temperature and the time for vapor bubbles that are generated in the superheated liquid to achieve a critical size. After reaching the critical size, vapor bubbles can grow spontaneously resulting in a violent ejection of liquid droplets from the superheated volume. The effects of an induced transparency, i.e. of liquid silicon turning into an optically transparent liquid dielectric medium, are also introduced. The estimated time for a bubble to reach the critical size is in agreement with the delay time measured for the initiation of large mass ejection. Also, the thickness of the superheated liquid layer that is close to the critical temperature at the time of the beginning of the large mass ejection is representative of the crater depth at the threshold irradiance. ...
Date: May 20, 2000
Creator: Yoo, Jong Hyun
Partner: UNT Libraries Government Documents Department

Recombination and propagation of quasiparticles in cuprate superconductors

Description: Rapid developments in time-resolved optical spectroscopy have led to renewed interest in the nonequilibrium state of superconductors and other highly correlated electron materials. In these experiments, the nonequilibrium state is prepared by the absorption of short (less than 100 fs) laser pulses, typically in the near-infrared, that perturb the density and energy distribution of quasiparticles. The evolution of the nonequilibrium state is probed by time resolving the changes in the optical response functions of the medium that take place after photoexcitation. Ultimately, the goal of such experiments is to understand not only the nonequilibrium state, but to shed light on the still poorly understood equilibrium properties of these materials. We report nonequilibrium experiments that have revealed aspects of the cup rates that have been inaccessible by other techniques. Namely, the diffusion and recombination coefficients of quasiparticles have been measured in both YBa{sub 2}Cu{sub 3}O{sub 6.5} and Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+x} using time-resolved optical spectroscopy. Dependence of these measurements on doping, temperature and laser intensity is also obtained. To study the recombination of quasiparticles, we measure the change in reflectivity {Delta}R which is directly proportional to the nonequilibrium quasiparticle density created by the laser. From the intensity dependence, we estimate {beta}, the inelastic scattering coefficient and {gamma}{sub th} thermal equilibrium quasiparticle decay rate. We also present the dependence of recombination measurements on doping in Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+x}. Going from underdoped to overdoped regime, the sign of {Delta}R changes from positive to negative right at the optimal doping. This is accompanied by a change in dynamics. The decay of {Delta}R stops being intensity dependent exactly at the optimal doping. We provide possible interpretations of these two observations. To study the propagation of quasiparticles, we interfered two laser pulses to introduce a spatially periodic density of quasiparticles. Probing the evolution ...
Date: May 20, 2004
Creator: Gedik, Nuh
Partner: UNT Libraries Government Documents Department

Aspects of the SrO-CuO-TiO2 Ternary System Related to the Deposition of SrTiO3 and Copper-Doped SrTiO3 Thin-Film Buffer Layers

Description: YBa{sub 2}Cu{sub 3}O{sub 7-{delta}} (YBCO) coated conductors are promising materials for large-scale superconductivity applications. One version of a YBCO coated conductor is based on ion beam assisted deposition (IBAD) of magnesium oxide (MgO) onto polycrystalline metal substrates. SrTiO{sub 3} (STO) is often deposited by physical vapor deposition (PVD) methods as a buffer layer between the YBCO and IBAD MgO due to its chemical stability and lattice mismatch of only {approx}1.5% with YBCO. In this work, some aspects of the stability of STO with respect to copper (Cu) and chemical solution deposition of STO on IBAD MgO templates were examined. Solubility limits of Cu in STO were established by processing Cu-doped STO powders by conventional bulk preparation techniques. The maximum solubility of Cu in STO was {approx}1% as determined by transmission electron microscopy (TEM) and Rietveld refinements of x-ray diffraction (XRD) data. XRD analysis, performed in collaboration with NIST, on powder compositions on the STO/SrCuO{sub 2} tie line did not identify any ternary phases. SrCu{sub 0.10}Ti{sub 0.90}O{sub y} buffer layers were prepared by pulsed laser deposition (PLD) and CSD on IBAD MgO flexible metallic textured tapes. TEM analysis of a {approx}100 nm thick SrCu{sub 0.10}Ti{sub 0.90}O{sub y} buffer layer deposited by PLD showed a smooth Cu-doped STO/MgO interface. A {approx}600 nm thick YBCO film, deposited onto the SrCu{sub 0.10}Ti{sub 0.90}O{sub y} buffer by PLD, exhibited a T{sub c} of 87 K and critical current density (J{sub c}) of {approx}1 MA/cm{sup 2}. STO and Cu-doped STO thin films by CSD were {approx}30 nm thick. The in plane alignment (FWHM) after deposition of the STO improved by {approx}1{sup o} while it degraded by {approx}2{sup o} with the SrCu{sub 0.05}TiO{sub y} buffer. YBCO was deposited by PLD on the STO and SrCu{sub 0.05}TiO{sub y} buffers. The in plane alignment (FWHM) of the YBCO with ...
Date: December 20, 2004
Creator: Ayala, A.
Partner: UNT Libraries Government Documents Department

Noise Considerations in Nuclear Pulse Amplifiers

Description: The effects of certain pulse-shaping networks on the signal-to-noise ratio of a nuclear pulse amplifier were considered. The shaping networks discussed are: equal RC-integrating and RC-differentiating time constant, single- delay-line clipper and RC integrator, and doubledelay-line clipper and RC integrator. The effects of these networks on the signal, when high count rates and overload pulses are present, were also considered. Equations and curves were developed for the energy resolution (signal-tonoise ratio) and resolving time (related to the ability to operate at high counting rates) of the networks. Experimental results are shown for the energy resolution of the types of pulse- shaping networks considered. (auth)
Date: December 20, 1961
Creator: Landis, D. A.
Partner: UNT Libraries Government Documents Department

Stability constants important to the understanding of plutonium in environmental waters, hydroxy and carbonate complexation of PuO{sub 2}{sup +}

Description: The formation constants for the reactions PuO{sub 2}{sup +} + H{sub 2}O = PuO{sub 2}(OH) + H{sup +} and PuO{sub 2}{sup +} + CO{sub 3}{sup 2} = PuO{sub 2}(CO{sub 3}){sup {minus}} were determined in aqueous sodium perchlorate solutions by laser-induced photoacoustic spectroscopy. The molar absorptivity of the PuO{sub 2}{sup +} band at 569 nm decreased with increasing hydroxide concentration. Similarly, spectral changes occurred between 540 and 580 nm as the carbonate concentration was increased. The absorption data were analyzed by the non-linear least-squares program SQUAD to yield complexation constants. Using the specific ion interaction theory, both complexation constants were extrapolated to zero ionic strength. These thermodynamic complexation constants were combined with the oxidation-reduction potentials of Pu to obtain Eh versus pH diagrams. 120 refs., 35 figs., 12 tabs.
Date: April 20, 1990
Creator: Bennett, D.A.
Partner: UNT Libraries Government Documents Department

Linking Automated Data Analysis and Visualization with Applications in Developmental Biology and High-Energy Physics

Description: Knowledge discovery from large and complex collections of today's scientific datasets is a challenging task. With the ability to measure and simulate more processes at increasingly finer spatial and temporal scales, the increasing number of data dimensions and data objects is presenting tremendous challenges for data analysis and effective data exploration methods and tools. Researchers are overwhelmed with data and standard tools are often insufficient to enable effective data analysis and knowledge discovery. The main objective of this thesis is to provide important new capabilities to accelerate scientific knowledge discovery form large, complex, and multivariate scientific data. The research covered in this thesis addresses these scientific challenges using a combination of scientific visualization, information visualization, automated data analysis, and other enabling technologies, such as efficient data management. The effectiveness of the proposed analysis methods is demonstrated via applications in two distinct scientific research fields, namely developmental biology and high-energy physics.Advances in microscopy, image analysis, and embryo registration enable for the first time measurement of gene expression at cellular resolution for entire organisms. Analysis of high-dimensional spatial gene expression datasets is a challenging task. By integrating data clustering and visualization, analysis of complex, time-varying, spatial gene expression patterns and their formation becomes possible. The analysis framework MATLAB and the visualization have been integrated, making advanced analysis tools accessible to biologist and enabling bioinformatic researchers to directly integrate their analysis with the visualization. Laser wakefield particle accelerators (LWFAs) promise to be a new compact source of high-energy particles and radiation, with wide applications ranging from medicine to physics. To gain insight into the complex physical processes of particle acceleration, physicists model LWFAs computationally. The datasets produced by LWFA simulations are (i) extremely large, (ii) of varying spatial and temporal resolution, (iii) heterogeneous, and (iv) high-dimensional, making analysis and knowledge discovery from complex ...
Date: November 20, 2009
Creator: Ruebel, Oliver
Partner: UNT Libraries Government Documents Department

A search for $ZH\rightarrow \mu\mu b \bar{b}$ production at the Tevatron

Description: The Standard Model describes with a very good accuracy all interactions of the, so far, known elementary particles. However the Higgs mechanism, which gives rise to the observed mass of these particles, has not yet been confirmed. The Higgs particle has not yet been observed, and the observation or exclusion is an important test of the Standard Model. The Standard Model does not predict the mass of the Higgs particle, however it does impose some limits on the range in which this mass can lie. In direct searches a Higgs with a mass smaller than 114.4 GeV and within 162 GeV and 166 GeV has been excluded at 95% CL at the LEP and the Tevatron colliders. The analysis presented in this thesis is aimed to search for the ZH → μμb$\bar{b}$ events in 3.1 fb<sup>-1</sup> of data collected with the DØ detector in p$\bar{p}$ collisions at √s = 1.96 TeV.
Date: April 20, 2010
Creator: Ancu, Lucian-Stefan
Partner: UNT Libraries Government Documents Department

Building Structural Complexity in Semiconductor Nanocrystals through Chemical Transformations

Description: Methods are presented for synthesizing nanocrystal heterostructures comprised of two semiconductor materials epitaxially attached within individual nanostructures. The chemical transformation of cation exchange, where the cations within the lattice of an ionic nanocrystal are replaced with a different metal ion species, is used to alter the chemical composition at specific regions ofa nanocrystal. Partial cation exchange was performed in cadmium sulfide (CdS) nanorods of well-defined size and shape to examine the spatial organization of materials within the resulting nanocrystal heterostructures. The selectivity for cation exchange to take place at different facets of the nanocrystal plays an important role in determining the resulting morphology of the binary heterostructure. The exchange of copper (I) (Cu+) cations in CdS nanorods occurs preferentially at the ends of the nanorods. Theoretical modeling of epitaxial attachments between different facets of CdS and Cu2S indicate that the selectivity for cation exchange at the ends of the nanorods is a result of the low formation energy of the interfaces produced. During silver (I) (Ag+) cation exchange in CdS nanorods, non-selective nucleation of silver sulfide (Ag2S), followed by partial phase segregation leads to significant changes in the spatial arrangement of CdS and Ag2S regions at the exchange reaction proceeds through the nanocrystal. A well-ordered striped pattern of alternating CdS and Ag2S segments is found at intermediate fractions of exchange. The forces mediating this spontaneous process are a combination of Ostwald ripening to reduce the interfacial area along with a strain-induced repulsive interaction between Ag2S segments. To elucidate why Cu+ and Ag+ cation exchange with CdS nanorods produce different morphologies, models for epitaxial attachments between various facets of CdS with Cu2S or Ag2S lattices were used to calculate interface formation energies. The formation energies indicate the favorability for interface nucleation at different facets of the nanorod and the stability of ...
Date: May 20, 2009
Creator: Sadtler, Bryce F.
Partner: UNT Libraries Government Documents Department

Extreme ultraviolet lithography: A few more pieces of the puzzle

Description: The work described in this dissertation has improved three essential components of extreme ultraviolet (EUV) lithography: exposure tools, photoresist, and metrology. Exposure tools. A field-averaging illumination stage is presented that enables nonuniform, high-coherence sources to be used in applications where highly uniform illumination is required. In an EUV implementation, it is shown that the illuminator achieves a 6.5% peak-to-valley intensity variation across the entire design field of view. In addition, a design for a stand-alone EUV printing tool capable of delivering 15 nm half-pitch sinusoidal fringes with available sources, gratings and nano-positioning stages is presented. It is shown that the proposed design delivers a near zero line-edge-rougness (LER) aerial image, something extremely attractive for the application of resist testing. Photoresist. Two new methods of quantifying the deprotection blur of EUV photoresists are described and experimentally demonstrated. The deprotection blur, LER, and sensitivity parameters of several EUV photoresists are quantified simultaneously as base weight percent, photoacid generator (PAG) weight percent, and post-exposure bake (PEB) temperature are varied. Two surprising results are found: (1) changing base weight percent does not significantly affect the deprotection blur of EUV photoresist, and (2) increasing PAG weight percent can simultaneously reduce LER and E-size in EUV photoresist. The latter result motivates the development of an EUV exposure statistics model that includes the effects of photon shot noise, the PAG spatial distribution, and the changing of the PAG distribution during the exposure. In addition, a shot noise + deprotection blur model is used to show that as deprotection blur becomes large relative to the size of the printed feature, LER reduction from improved counting statistics becomes dominated by an increase in LER due to reduced deprotection contrast. Metrology. Finally, this dissertation describes MOSAIC, a new wavefront metrology that enables complete wavefront recovery from print or aerial image ...
Date: May 20, 2009
Creator: Anderson, Christopher N.
Partner: UNT Libraries Government Documents Department

The Development of the Electrically Controlled High Power RF Switch and Its Application to Active RF Pulse Compression Systems

Description: In the past decades, there has been increasing interest in pulsed high power RF sources for building high-gradient high-energy particle accelerators. Passive RF pulse compression systems have been used in many applications to match the available RF sources to the loads requiring higher RF power but a shorter pulse. Theoretically, an active RF pulse compression system has the advantage of higher efficiency and compactness over the passive system. However, the key component for such a system an element capable of switching hundreds of megawatts of RF power in a short time compared to the compressed pulse width is still an open problem. In this dissertation, we present a switch module composed of an active window based on the bulk effects in semiconductor, a circular waveguide three-port network and a movable short plane, with the capability to adjust the S-parameters before and after switching. The RF properties of the switch module were analyzed. We give the scaling laws of the multiple-element switch systems, which allow the expansion of the system to a higher power level. We present a novel overmoded design for the circular waveguide three-port network and the associated circular-to-rectangular mode-converter. We also detail the design and synthesis process of this novel mode-converter. We demonstrate an electrically controlled ultra-fast high power X-band RF active window built with PIN diodes on high resistivity silicon. The window is capable of handling multi-megawatt RF power and can switch in 2-300ns with a 1000A current driver. A low power active pulse compression experiment was carried out with the switch module and a 375ns resonant delay line, obtaining 8 times compression gain with a compression ratio of 20.
Date: March 20, 2009
Creator: Guo, Jiquan
Partner: UNT Libraries Government Documents Department

A Novel High Order Time Domain Vector Finite Element Method for the Simulation of Electromagnetic Devices

Description: The goal of this dissertation is twofold. The first part concerns the development of a numerical method for solving Maxwell's equations on unstructured hexahedral grids that employs both high order spatial and high order temporal discretizations. The second part involves the use of this method as a computational tool to perform high fidelity simulations of various electromagnetic devices such as optical transmission lines and photonic crystal structures to yield a level of accuracy that has previously been computationally cost prohibitive. This work is based on the initial research of Daniel White who developed a provably stable, charge and energy conserving method for solving Maxwell's equations in the time domain that is second order accurate in both space and time. The research presented here has involved the generalization of this procedure to higher order methods. High order methods are capable of yielding far more accurate numerical results for certain problems when compared to corresponding h-refined first order methods , and often times at a significant reduction in total computational cost. The first half of this dissertation presents the method as well as the necessary mathematics required for its derivation. The second half addresses the implementation of the method in a parallel computational environment, its validation using benchmark problems, and finally its use in large scale numerical simulations of electromagnetic transmission devices.
Date: July 20, 2004
Creator: Rieben, R N
Partner: UNT Libraries Government Documents Department

A Study of Spectrophotometric Methods for the Determination of Osmium

Description: The development of rapid, selective, and sensitive methods for the determination of osmium in liquid samples is reported. The specific application of primary interest was the estimation of microgram or milligram quantities of osmium in homogeneous reactcr fuel solutions which contain uranyl sulfate as the major component and corrosion products of stainless steel as minor components. (W.L.H.)
Date: January 20, 1960
Creator: Goldstein, G.
Partner: UNT Libraries Government Documents Department

Atomic Capture of $mu$$sup -$ Mesons in Chemical Compounds and The "Fermiteller Z Law"

Description: Experimental studies of the relative atomic mu --meson capture probabilities in the constituents of chemical compounds are described. Fermi and Teller had predicted that the atomic-capture probability is proportional to the nuclear charge of the atomic species weighted by its atomic concentration. This is sometimes referred to as the Fermi-Teller Z law.'' Previous experiments indicated no clear systematics to this capture process, and there are conflicts between the results of several measurements made with the same or similar compounds. In these experiments the capturing atom was identified by detection of either mesic x rays or decay electrons from mu /sup -/ mesons bound in the mesic K shell in the atomic species, In these experiments oxides and sulfides of some medium- and high-Z elements as well as two metallic solutions were used, and a nuclear capture product (neutron) rather than the decay electrons was detected. Results show that among the substances examIned, namely CuO, Sb/sub 2/O/sub 3, PbO, CuS, Sb/sub 2/S/sub 3/, PbS AgLi, and CuAu, the Z law'' behavior is not indicated either in insulators or in metals, although in all cases there is a preference for capturing in the atom of higher Z. If the atomic-capture probability is proportional to Z/sup n/ (n being any positive or negative number), then it is found that the experimental results fall approximately in the range n = 2/3 to n = 1.4, where n = 1 would define the prediction by Fermi and Teller, The measured atomic-capture ratios are: Cu/O = 6.14 plus or minus 0.85; Sb/O = 1.86 plus or minus 0.096; Pb/O = 4.56 plus or minus 0.53; Cu/S = 1.89i 0.18; Sb/S = 1.64 plus or minus 0.10; Pb/S = 2.87 plus or minus 0.35; Ag/Li = 11.66 plus or minus 3.39; Au/Cu = 0.34 plus or minus ...
Date: August 20, 1962
Creator: Baijal, J. S.
Partner: UNT Libraries Government Documents Department

Determination of the Azimuthal Asymmetry of Deuteron Photodisintegration in the Energy Region E{sub {gamma}} = 1.1 - 2.3 GeV

Description: Deuteron photodisintegration is a benchmark process for the investigation of the role of quarks and gluons in nuclei. Existing theoretical models of this process describe the available cross sections with the same degree of success. Therefore, spin-dependent observables are crucial for a better understanding of the underlying dynamical mechanisms. However, data on the induced polarization (P{sub y}), along with the polarization transfers (C{sub x&#x27;} and C{sub z&#x27;} ), have been shown to be insensitive to differences between theoretical models. On the other hand, the beam-spin asymmetry {Sigma} is predicted to have a large sensitivity and is expected to help in identifying the energy at which the transition from the hadronic to the quark-gluon picture of the deuteron takes place. Here, the work done to determine the experimental values of the beam-spin asymmetry in deuteron photodisintegration for photon energies between 1.1 – 2.3 GeV is presented. The data were taken with the CLAS at the Thomas Jefferson National Accelerator Facility during the g13 experiment. Photons with linear polarization of ~80% were produced using the coherent bremsstrahlung facility in Hall B. The work done by the author to calibrate a specific detector system, select deuteron photodisintegration events, study the degree of photon polarization, and finally determine the azimuthal asymmetry and any systematic uncertainties associate with it, is comprehensively explained. This work shows that the collected data provide the kinematic coverage and statistics to test the available QCD-based models. The results of this study show that the available theoretical models in their current state do not adequately predict the azimuthal asymmetry in the energy region 1.1 – 2.3 GeV.
Date: May 20, 2012
Creator: Zachariou, Nicholas
Partner: UNT Libraries Government Documents Department

Developing nanotechnology for biofuel and plant science applications

Description: This dissertation presents the research on the development of mesoporous silica based nanotechnology for applications in biofuels and plant science. Mesoporous silica nanoparticles (MSNs) have been the subject of great interest in the last two decades due to their unique properties of high surface area, tunable pore size and particle morphology. The robust nature of the silica framework is easily functionalized to make the MSNs a promising option for selective separations. Also, the independent channels that form the pores of MSN have been exploited in the use of particles as platforms for molecular delivery. Pore size and organic functionality are varied to identify the ideal adsorbent material for free fatty acids (FFAs). The resulting material is able to sequester FFAs with a high degree of selectivity from a simulated solution and microalgal oil. The recyclability and industrial implications are also explored. A continuation of the previous material, further tuning of MSN pore size was investigated. Particles with a smaller diameter selectively sequester polyunsaturated free fatty acids (PUFAs) over monounsaturated FFAs and saturated FFAs. The experimental results were verified with molecular modeling. Mesoporous silica nanoparticle materials with a pore diameter of 10 nm (MSN-10) were decorated with small gold nanoparticles. The resulting materials were shown to deliver proteins and DNA into plant cells using the biolistic method.
Date: June 20, 2012
Creator: Valenstein, Justin
Partner: UNT Libraries Government Documents Department

Hot electron dynamics in graphene

Description: Graphene, a two-dimensional (2D) honeycomb structure allotrope of carbon atoms, has a long history since the invention of the pencil [Petroski (1989)] and the linear dispersion band structure proposed by Wallace [Wal]; however, only after Novoselov et al. successively isolated graphene from graphite [Novoselov et al. (2004)], it has been studied intensively during the recent years. It draws so much attentions not only because of its potential application in future electronic devices but also because of its fundamental properties: its quasiparticles are governed by the two-dimensional Dirac equation, and exhibit a variety of phenomena such as the anomalous integer quantum Hall effect (IQHE) [Novoselov et al. (2005)] measured experimentally, a minimal conductivity at vanishing carrier concentration [Neto et al. (2009)], Kondo effect with magnetic element doping [Hentschel and Guinea (2007)], Klein tunneling in p-n junctions [Cheianov and Fal’ko (2006), Beenakker (2008)], Zitterbewegung [Katsnelson (2006)], and Schwinger pair production [Schwinger (1951); Dora and Moessner (2010)]. Although both electron-phonon coupling and photoconductivity in graphene also draws great attention [Yan et al. (2007); Satou et al. (2008); Hwang and Sarma (2008); Vasko and Ryzhii (2008); Mishchenko (2009)], the nonequilibrium behavior based on the combination of electronphonon coupling and Schwinger pair production is an intrinsic graphene property that has not been investigated. Our motivation for studying clean graphene at low temperature is based on the following effect: for a fixed electric field, below a sufficiently low temperature linear eletric transport breaks down and nonlinear transport dominates. The criteria of the strength of this field [Fritz et al. (2008)] is eE = T2/~vF (1.1) For T &gt;√eE~vF the system is in linear transport regime while for T &lt;√eE~vF the system is in nonlinear transport regime. From the scaling’s point of view, at the nonlinear transport regime the temperature T and electric field E are also ...
Date: October 20, 2011
Creator: Ling, Meng-Cheieh
Partner: UNT Libraries Government Documents Department

First principles analysis of lattice dynamics for Fe-based superconductors and entropically-stabilized phases

Description: Modern calculations are becoming an essential, complementary tool to inelastic x-ray scattering studies, where x-rays are scattered inelastically to resolve meV phonons. Calculations of the inelastic structure factor for any value of Q assist in both planning the experiment and analyzing the results. Moreover, differences between the measured data and theoretical calculations help identify important new physics driving the properties of novel correlated systems. We have used such calculations to better and more e#14;ciently measure the phonon dispersion and elastic constants of several iron pnictide superconductors. This dissertation describes calculations and measurements at room temperature in the tetragonal phase of CaFe{sub 2}As{sub 2} and LaFeAsO. In both cases, spin-polarized calculations imposing the antiferromagnetic order present in the low-temperature orthorhombic phase dramatically improves the agreement between theory and experiment. This is discussed in terms of the strong antiferromagnetic correlations that are known to persist in the tetragonal phase. In addition, we discuss a relatively new approach called self-consistent ab initio lattice dynamics (SCAILD), which goes beyond the harmonic approximation to include phonon-phonon interactions and produce a temperature-dependent phonon dispersion. We used this technique to study the HCP to BCC transition in beryllium.
Date: July 20, 2012
Creator: Hahn, Steven
Partner: UNT Libraries Government Documents Department

Unorthodox theoretical methods

Description: The use of the ReaxFF force field to correlate with NMR mobilities of amine catalytic substituents on a mesoporous silica nanosphere surface is considered. The interfacing of the ReaxFF force field within the Surface Integrated Molecular Orbital/Molecular Mechanics (SIMOMM) method, in order to replicate earlier SIMOMM published data and to compare with the ReaxFF data, is discussed. The development of a new correlation consistent Composite Approach (ccCA) is presented, which incorporates the completely renormalized coupled cluster method with singles, doubles and non-iterative triples corrections towards the determination of heats of formations and reaction pathways which contain biradical species.
Date: June 20, 2012
Creator: Nedd, Sean
Partner: UNT Libraries Government Documents Department

Biomolecular Assembly of Gold Nanocrystals

Description: Over the past ten years, methods have been developed to construct discrete nanostructures using nanocrystals and biomolecules. While these frequently consist of gold nanocrystals and DNA, semiconductor nanocrystals as well as antibodies and enzymes have also been used. One example of discrete nanostructures is dimers of gold nanocrystals linked together with complementary DNA. This type of nanostructure is also known as a nanocrystal molecule. Discrete nanostructures of this kind have a number of potential applications, from highly parallel self-assembly of electronics components and rapid read-out of DNA computations to biological imaging and a variety of bioassays. My research focused in three main areas. The first area, the refinement of electrophoresis as a purification and characterization method, included application of agarose gel electrophoresis to the purification of discrete gold nanocrystal/DNA conjugates and nanocrystal molecules, as well as development of a more detailed understanding of the hydrodynamic behavior of these materials in gels. The second area, the development of methods for quantitative analysis of transmission electron microscope data, used computer programs written to find pair correlations as well as higher order correlations. With these programs, it is possible to reliably locate and measure nanocrystal molecules in TEM images. The final area of research explored the use of DNA ligase in the formation of nanocrystal molecules. Synthesis of dimers of gold particles linked with a single strand of DNA possible through the use of DNA ligase opens the possibility for amplification of nanostructures in a manner similar to polymerase chain reaction. These three areas are discussed in the context of the work in the Alivisatos group, as well as the field as a whole.
Date: May 20, 2005
Creator: Micheel, Christine Marya
Partner: UNT Libraries Government Documents Department

An Analysis Framework Addressing the Scale and Legibility of Large Scientific Data Sets

Description: Much of the previous work in the large data visualization area has solely focused on handling the scale of the data. This task is clearly a great challenge and necessary, but it is not sufficient. Applying standard visualization techniques to large scale data sets often creates complicated pictures where meaningful trends are lost. A second challenge, then, is to also provide algorithms that simplify what an analyst must understand, using either visual or quantitative means. This challenge can be summarized as improving the legibility or reducing the complexity of massive data sets. Fully meeting both of these challenges is the work of many, many PhD dissertations. In this dissertation, we describe some new techniques to address both the scale and legibility challenges, in hope of contributing to the larger solution. In addition to our assumption of simultaneously addressing both scale and legibility, we add an additional requirement that the solutions considered fit well within an interoperable framework for diverse algorithms, because a large suite of algorithms is often necessary to fully understand complex data sets. For scale, we present a general architecture for handling large data, as well as details of a contract-based system for integrating advanced optimizations into a data flow network design. We also describe techniques for volume rendering and performing comparisons at the extreme scale. For legibility, we present several techniques. Most noteworthy are equivalence class functions, a technique to drive visualizations using statistical methods, and line-scan based techniques for characterizing shape.
Date: November 20, 2006
Creator: Childs, H R
Partner: UNT Libraries Government Documents Department