In this thesis, we discuss applications of first principles methods to x-ray resonant spectra and elastic properties calculation. We start with brief reviews about theoretical background of first principles methods, such as density functional theory, local density approximation (LDA), LDA+U, and the linear augmented plane wave (LAPW) method to solve Kohn-Sham equations. After that we discuss x-ray resonant scattering (XRMS), x-ray magnetic circular dichroism (XMCD) and the branching problem in the heavy rare earths Ledges. In the last chapter we discuss the elastic properties of the second hardest material AlMgB{sub 14}.

The explorations of rare-earth, transition metal intermetallics have resulted in the synthesis and characterization, and electronic structure investigation, as well as understanding the structure-bonding property relationships. The work has presented the following results: (1) Understanding the relationship between compositions and properties in LaFe{sub 13-x}Si{sub x} system: A detailed structural and theoretical investigation provided the understanding of the role of a third element on stabilizing the structure and controlling the transformation of cubic NaZn{sub 13}-type structures to the tetragonal derivative, as well as the relationship between the structures and properties. (2) Synthesis of new ternary rare-earth iron silicides Re{sub 2-x}Fe{sub 4}Si{sub 14-y} and proposed superstructure: This compound offers complex structural challenges such as fractional occupancies and their ordering in superstructure. (3) Electronic structure calculation of FeSi{sub 2}: This shows that the metal-semiconductor phase transition depends on the structure. The mechanism of band gap opening is described in terms of bonding and structural distortion. This result shows that the electronic structure calculations are an essential tool for understanding the relationship between structure and chemical bonding in these compounds. (4) Synthesis of new ternary rare-earth Zinc aluminides Tb{sub 3}Zn{sub 3.6}Al{sub 7.4}: Partially ordered structure of Tb{sub 3}Zn{sub 3.6}Al{sub 7.4} compound provides new insights …

The research presented and discussed within involves the development of novel biological applications of mesoporous silica nanoparticles (MSN) and an investigation of mesoporous material by transmission electron microscopy (TEM). Mesoporous silica nanoparticles organically functionalized shown to undergo endocytosis in cancer cells and drug release from the pores was controlled intracellularly and intercellularly. Transmission electron microscopy investigations demonstrated the variety of morphologies produced in this field of mesoporous silica nanomaterial synthesis. A series of room-temperature ionic liquid (RTIL) containing mesoporous silica nanoparticle (MSN) materials with various particle morphologies, including spheres, ellipsoids, rods, and tubes, were synthesized. By changing the RTIL template, the pore morphology was tuned from the MCM-41 type of hexagonal mesopores to rotational moire type of helical channels, and to wormhole-like porous structures. These materials were used as controlled release delivery nanodevices to deliver antibacterial ionic liquids against Escherichia coli K12. The involvement of a specific organosiloxane function group, covalently attached to the exterior of fluorescein doped mesoporous silica nanoparticles (FITC-MSN), on the degree and kinetics of endocytosis in cancer and plant cells was investigated. The kinetics of endocystosis of TEG coated FITC-MSN is significantly quicker than FITC-MSN as determined by flow cytometry experiments. The fluorescence confocal microscopy investigation …

This dissertation describes magnetic resonance imaging (MRI) of protons performed in a precession field of 132 {micro}T. In order to increase the signal-to-noise ratio (SNR), a pulsed 40-300 mT magnetic field prepolarizes the sample spins and an untuned second-order superconducting gradiometer coupled to a low transition temperature superconducting quantum interference device (SQUID) detects the subsequent 5.6-kHz spin precession. Imaging sequences including multiple echoes and partial Fourier reconstruction are developed. Calculating the SNR of prepolarized SQUID-detected MRI shows that three-dimensional Fourier imaging yields higher SNR than slice-selection imaging. An experimentally demonstrated field-cycling pulse sequence and post-processing algorithm mitigate image artifacts caused by concomitant gradients in low-field MRI. The magnetic field noise of SQUID untuned detection is compared to the noise of SQUID tuned detection, conventional Faraday detection, and the Nyquist noise generated by conducting biological samples. A second-generation microtesla MRI system employing a low-noise SQUID is constructed to increase SNR. A 2.4-m cubic, eddy-current shield with 6-mm thick aluminum walls encloses the experiment to attenuate external noise. The measured noise is 0.75 fT Hz{sup -1/2} referred to the bottom gradiometer loop. Solenoids wound from 30-strand braided wire to decrease Nyquist noise and cooled by either liquid nitrogen or water polarize the …

Similar to elastic electron scattering, Compton Scattering on the proton at high momentum transfers(and high p⊥) can be an effective method to study its short-distance structure. An experiment has been carried out to measure the cross sections for Real Compton Scattering (RCS) on the proton for 2.3-5.7 GeV electron beam energies and a wide distribution of large scattering angles. The 25 kinematic settings sampled a domain of s = 5−11(GeV/c)2,−t = −7(GeV/c)2 and −u = 0.5−6.5(GeV/c)2. In addition, a measurement of longitudinal and transverse polarization transfer asymmetries was made at a 3.48 GeV beam energy and a scattering angle of θcm = 120o. These measurements were performed to test the existing theoretical mechanisms for this process as well as to determine RCS form factors. At the heart of the scientific motivation is the desire to understand the manner in which a nucleon interacts with external excitations at the above listed energies, by comparing and contrasting the two existing models – Leading Twist Mechanism and Soft Overlap “Handbag” Mechanism – and identify the dominant mechanism. Furthermore, the Handbag Mechanism allows one to calculate reaction observables in the framework of Generalized Parton Distributions (GPD), which have the function of bridging the wide …

Previous research in our laboratory established that pyrB, pyrC or pyrD knock-out mutants in Pseudomonas aeruginosa required pyrimidines for growth. Each mutant was also discovered to be defective in the production of virulence factors. Moreover, the addition of exogenous uracil did not restore the mutant to wild type virulence levels. In an earlier study using non-pathogenic P. putida, mutants blocked in one of the first three enzymes of the pyrimidine pathway produced no pyoverdine pigment while mutants blocked in the fourth, fifth or sixth steps produced copious quantities of pigment, just like wild type P. putida. The present study explored the correlation between pyrimidine auxotrophy and pigment production in P. aeruginosa. Since the pigment pyoverdine is a siderophore it may also be considered a virulence factor. Other virulence factors tested included casein protease, elastase, hemolysin, swimming, swarming and twitching motilities, and iron binding capacity. In all cases, these virulence factors were significantly decreased in the pyrB, pyrC or pyrD mutants and even in the presence of uracil did not attain wild type levels. In order to complete this comprehensive study, pyrimidine mutants blocked in the fifth (pyrE) and sixth (pyrF) steps of the biosynthetic pathway were examined in P. aeruginosa. …

In the increasingly competitive world of retail banking, organizations are focusing their attention on customer service as a means of increasing customer loyalty and retention. With this goal of increasing customer retention, the link between the attitudes of the service provider (employee satisfaction), the customer interaction behaviors that those attitudes lead to (customer service quality), and the attitudes that those behaviors generate in the customer (customer satisfaction) has become an increasingly important area of investigation. The goal of this research is to analyze the relationships that exist between these three variables: employee satisfaction, customer service quality, and customer satisfaction in a mid-sized retail bank. Data from three separate surveys collected during the same time period in 137 branches of a regional bank are analyzed using multiple regression analysis to determine whether relationships and interactions exist at a banking center level. While results of the analyses did not show a significant relationship between the variables, issues relevant to this determination are discussed and conclusions drawn regarding the nature of these constructs.