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Computational Studies of Selected Ruthenium Catalysis Reactions.
Computational techniques were employed to investigate pathways that would improve the properties and characteristics of transition metal (i.e., ruthenium) catalysts, and to explore their mechanisms. The studied catalytic pathways are particularly relevant to catalytic hydroarylation of olefins. These processes involved the +2 to +3 oxidation of ruthenium and its effect on ruthenium-carbon bond strengths, carbon-hydrogen bond activation by 1,2-addition/reductive elimination pathways appropriate to catalytic hydrogen/deuterium exchange, and the possible intermediacy of highly coordinatively unsaturated (e.g., 14-electron) ruthenium complexes in catalysis. The calculations indicate a significant decrease in the Ru-CH3 homolytic bond dissociation enthalpy for the oxidation of TpRu(CO)(NCMe)(Me) to its RuIII cation through both reactant destabilization and product stabilization. This oxidation can thus lead to the olefin polymerization observed by Gunnoe and coworkers, since weak RuIII-C bonds would afford quick access to alkyl radical species. Calculations support the experimental proposal of a mechanism for catalytic hydrogen/deuterium exchange by a RuII-OH catalyst. Furthermore, calculational investigations reveal a probable pathway for the activation of C-H bonds that involves phosphine loss, 1,2-addition to the Ru-OH bond and then reversal of these steps with deuterium to incorporate it into the substrate. The presented results offer the indication for the net addition of aromatic C-H …
Date:
December 2007
Creator:
Barakat, Khaldoon A.
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
Computational Techniques for Accelerated Materials Discovery
Increasing ubiquity of computational resources has enabled simulation of complex electronic systems and modern materials. The PAOFLOW software package is a tool designed to construct and analyze tight binding Hamiltonians from the solutions of DFT calculations. PAOFLOW leverages localized basis sets to greatly reduce computational costs of post-processing QE simulation results, enabling efficient determination of properties such as electronic density, band structures in the presence of electric or magnetic fields, magnetic or spin circular dichroism, spin-texture, Fermi surfaces, spin or anomalous Hall conductivity (SHC or AHC), electronic transport, and more. PAOFLOW's broad functionality is detailed in this work, and several independent studies where PAOFLOW's capabilities directly enabled research on promising candidates for ferroelectric and spintronic based technologies are described. Today, Quantum computers are at the forefront of computational information science. Materials scientists and quantum chemists can use quantum computers to simulate interacting systems of fermions, without having to perform the iterative methods of classical computing. This dissertation also describes a study where the band structure for silicon is simulated for the first time on quantum hardware and broadens this concept for simulating band structures of generic crystalline structures on quantum machines.
Date:
December 2021
Creator:
Cerasoli, Franklin
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
A Computer Analysis of Complex Gamma-Ray Spectra
The purpose of this investigation was to provide a method for determining the relative intensities of all gamma rays in a particular spectrum, and thereby determine the relative transition probabilities.
Date:
August 1965
Creator:
Cunningham, William K.
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
The Concept of Collision Strength and Its Applications
Collision strength, the measure of strength for a binary collision, hasn't been defined clearly. In practice, many physical arguments have been employed for the purpose and taken for granted. A scattering angle has been widely and intensively used as a measure of collision strength in plasma physics for years. The result of this is complication and unnecessary approximation in deriving some of the basic kinetic equations and in calculating some of the basic physical terms. The Boltzmann equation has a five-fold integral collision term that is complicated. Chandrasekhar and Spitzer's approaches to the linear Fokker-Planck coefficients have several approximations. An effective variable-change technique has been developed in this dissertation as an alternative to scattering angle as the measure of collision strength. By introducing the square of the reduced impulse or its equivalencies as a collision strength variable, many plasma calculations have been simplified. The five-fold linear Boltzmann collision integral and linearized Boltzmann collision integral are simplified to three-fold integrals. The arbitrary order linear Fokker-Planck coefficients are calculated and expressed in a uniform expression. The new theory provides a simple and exact method for describing the equilibrium plasma collision rate, and a precise calculation of the equilibrium relaxation time. It generalizes …
Date:
May 2004
Creator:
Chang, Yongbin
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
A Continuously Sensitive Cloud Chamber
A continuous cloud chamber would be a valuable asset to laboratory work in nuclear and atomic physics. For this reason the construction and investigation of a continuously sensitive diffusion cloud chamber has been undertaken. It is the purpose of this paper to report the design and operating characteristics of such a chamber.
Date:
1951
Creator:
Hughes, James E.
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
Cooperation-induced Criticality in Neural Networks
The human brain is considered to be the most complex and powerful information-processing device in the known universe. The fundamental concepts behind the physics of complex systems motivate scientists to investigate the human brain as a collective property emerging from the interaction of thousand agents. In this dissertation, I investigate the emergence of cooperation-induced properties in a system of interacting units. I demonstrate that the neural network of my research generates a series of properties such as avalanche distribution in size and duration coinciding with the experimental results on neural networks both in vivo and in vitro. Focusing attention on temporal complexity and fractal index of the system, I discuss how to define an order parameter and phase transition. Criticality is assumed to correspond to the emergence of temporal complexity, interpreted as a manifestation of non-Poisson renewal dynamics. In addition, I study the transmission of information between two networks to confirm the criticality and discuss how the network topology changes over time in the light of Hebbian learning.
Date:
August 2013
Creator:
Zare, Marzieh
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
Core-Shell Based Metamaterials: Fabrication Protocol and Optical Properties
The objective of this study is to examine core-shell type plasmonic metamaterials aimed at the development of materials with unique electromagnetic properties. The building blocks of metamaterials under study consist of gold as a metal component, and silica and precipitated calcium carbonate (PCC) as the dielectric media. The results of this study demonstrate important applications of the core-shells including scattering suppression, airborne obscurants made of fractal gold shells, photomodification of the fractal structure providing windows of transparency, and plasmonics core-shell with a gain shell as an active device. Plasmonic resonances of the metallic shells depend on their nanostructure and geometry of the core, which can be optimized for the broadband extinction. Significant extinction from the visible to mid-infrared makes fractal shells very attractive as bandpass filters and aerosolized obscurants. In contrast to the planar fractal films, where the absorption and reflection equally contribute to the extinction, the shells' extinction is caused mainly by the absorption. This work shows that the Mie scattering resonance of a silica core with 780 nm diameter at 560 nm is suppressed by 75% and only partially substituted by the absorption in the shell so that the total transmission is noticeably increased. Effective medium theory supports …
Date:
December 2017
Creator:
De Silva, Vashista C
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
A Correction Factor for the First Born Approximation
This thesis looks at a Schroedinger equation and the Born approximation.
Date:
January 1965
Creator:
Russell, Jerry Brent
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
Criticality in Cooperative Systems
Cooperative behavior arises from the interactions of single units that globally produce a complex dynamics in which the system acts as a whole. As an archetype I refer to a flock of birds. As a result of cooperation the whole flock gets special abilities that the single individuals would not have if they were alone. This research work led to the discovery that the function of a flock, and more in general, that of cooperative systems, surprisingly rests on the occurrence of organizational collapses. In this study, I used cooperative systems based on self-propelled particle models (the flock models) which have been proved to be virtually equivalent to sociological network models mimicking the decision making processes (the decision making model). The critical region is an intermediate condition between a highly disordered state and a strong ordered one. At criticality the waiting times distribution density between two consecutive collapses shows an inverse power law form with an anomalous statistical behavior. The scientific evidences are based on measures of information theory, correlation in time and space, and fluctuation statistical analysis. In order to prove the benefit for a system to live at criticality, I made a flock system interact with another similar …
Date:
May 2012
Creator:
Vanni, Fabio
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
Cross-Section at 15.6 and 16.1 MeV
The intent of this investigation is the determination of the values of the Cs-133 (n,2n)Cs-132 cross-section at neutron energies of 15.6 and 16.1 MeV. Neutrons of this energy are produced with comparative ease by means of the D-T reaction, in which deuterons of energy 500 and 750 keV, respectively, are impingent upon a tritium target.
Date:
May 1969
Creator:
Pepper, George H.
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
Cross Section for the 165/Ho (n, 2n) 164/Ho Reaction at 15.6 MeV
It was the purpose of this investigation to bring together the ideas and procedures involved in the measurement of (n, 2n) reaction cross sections. Some of the inherent properties of the material under investigation (Holium) are involved in determining these relationships.
Date:
August 1969
Creator:
Lear, Richard D.
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
Cross Section Measurements in Praseodymium-141 as a Function of Neutron Bombarding Energy
Using the parallel disk method of activation analysis, the (n,2n) reaction cross section in 141-Pr was measured as a function of neutron energy in the range 15.4 to 18.4 MeV. The bombarding neutrons were produced from the 3-T(d,n)4-He reaction, where the deuterons were accelerated by the 3-MV Van de Graff generator of the North Texas Regional Physics Laboratory in Denton, Texas.
Date:
May 1971
Creator:
Marsh, Stephen Addison
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
Crystalline Polymorphism of Nitrates
The purpose of this study was to investigate the polymorphism of a group of related compounds. Special emphasis was placed upon the temperature at which transitions occurred and a possible correlation of these temperatures with other properties of the compounds.
Date:
1951
Creator:
Shepherd, Jimmie G.
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
D-D and D-T Neutron Excitation of Energy Levels in Cs133
The purpose of this experiment was to make positive assignment of the Cs133 energy levels excited by the inelastic scattering of neutrons.
Date:
January 1961
Creator:
Dawson, Horace Ray
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
A Decay Scheme for 164 Ho
The present investigation was prompted by several considerations. In previous studies there was considerable variance with regard to the reported values for the half-lives of the isomeric and ground states in 164 Ho. There was also considerable variance with regard to the values reported for the branching ratios and the relative intensities of the transitions. Thus a further study of the problem was needed.
Date:
December 1972
Creator:
Guertin, James
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
Decoherence, Master Equation for Open Quantum Systems, and the Subordination Theory
This thesis addresses the problem of a form of anomalous decoherence that sheds light into the spectroscopy of blinking quantum dots. The system studied is a two-state system, interacting with an external environment that has the effect of establishing an interaction between the two states, via a coherence generating coupling, called inphasing. The collisions with the environment produce also decoherence, named dephasing. Decoherence is interpreted as the entanglement of the coherent superposition of these two states with the environment. The joint action of inphasing and dephasing generates a Markov master equation statistically equivalent to a random walker jumping from one state to the other. This model can be used to describe intermittent fluorescence, as a sequence of "light on" and "light off" states. The experiments on blinking quantum dots indicate that the sojourn times are distributed with an inverse power law. Thus, a proposal to turn the model for Poisson fluorescence intermittency into a model for non-Poisson fluorescence intermittency is made. The collision-like interaction of the two-state system with the environment is assumed to takes place at random times rather than at regular times. The time distance between one collision and the next is given by a distribution, called the …
Date:
August 2005
Creator:
Giraldi, Filippo
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
Deep Minima and Vortices for Positronium Formation in Positron-Hydrogen and Positron-Helium Collisions
This dissertation work is a study of positronium formation for positron-hydrogen and positron-helium collisions in the Ore gap (the energy region between the threshold for ground-state positronium formation and the first excitation level of the target atom) using variational K-matrices. We have fitted the K-matrices using multichannel effective range theories and using polynomials. Using the variational K-matrices and their fits, we have located zeros in the positronium-formation scattering amplitude and corresponding deep minima in the positronium-formation differential cross section. The zeros are related to the vortices in the extended velocity field associated with the positronium-formation scattering amplitude. For positron-hydrogen collisions, we have found two zeros in the positronium-formation scattering amplitude, and corresponding deep minima in the positronium-formation differential cross section, while we have obtained a zero in the positronium-formation scattering amplitude for positron-helium collisions. We have connected the zeros in the positronium-formation scattering amplitude to vortices in the extended velocity fields. Our work shows that vortices can occur for charge exchange in atomic collisions.
Date:
May 2021
Creator:
Alrowaily, Albandari Wanes
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
Defect Modulated Properties of Molybdenum Disulfide Monolayer Films
In this dissertation work, the study focuses on large areal growth of MoS2 monolayers and a study of the structural, optical and electrical properties of such monolayers before and after transfer using a polymer-lift off technique. This work will discuss the issue of contact resistance and the effect of defects (both intrinsic and extrinsic) on the overall quality of the monolayer films. The significance of this dissertation work is that a reproducible strategy for monolayer MoS2 film growth and quantification of areal coverage as well as the detrimental effects of processing on device performance is presented.
Date:
May 2022
Creator:
Jiang, Yan
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
Degenerate Four Wave Mixing of Short and Ultrashort Light Pulses
This dissertation presents experimental and theoretical studies of transient degenerate four wave mixing (DFWM) in organic dyes. Chapter 1 is an introduction to DFWM. Chapter 2 describes DFWM experiments that were performed in the gain medium of a dye laser. Chapter 3 presents the theory of DFWM of short pulses in three level saturable media. Chapter 4 presents DFWM experiments of femtosecond pulses in the saturable absorber of a passively modelocked ring dye laser. Chapter 5 presents the theory of DFWM of ultrashort pulses in resonant media.
Date:
August 1984
Creator:
McMichael, Ian C. (Ian Charles)
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
Degradation Mechanisms and Dynamics of Silicon Telluride: A Guide to the Effective Fabrication and Characterization of Silicon Telluride-Based Devices
Silicon telluride (Si2Te3) and many other tellurium containing compounds show emergent Raman peaks located at ~120 cm-1 and ~140 cm-1 as they age. The origin of these two emergent peaks is controversial in the literature and has been attributed to myriad causes such as the intrinsic Raman modes of the telluride materials, surface oxidation, defects, double resonances, and tellurium precipitates. The controversial nature of these peaks has led to the misidentification of highly degraded materials as pristine and to the misinterpretation of changes in Raman spectra. For the first time, quality thin film and bulk crystals of Si2Te3 are grown using a chemical vapor deposition (CVD) process. We then present a comprehensive and multimodal study of various Si2Te3 samples and find that the two emergent Raman peaks originate from tellurium nano-crystallites formed in the degraded surface layers of Si2Te3. The formation of the tellurium nano-crystallites are shown to be a result of a hydrolysis process in which Si2Te3 reacts with atmospheric water vapor. The challenges involved in the fabrication of Si2Te3 based devices are also discussed and ways in which degradation can be either prevented or reversed are demonstrated. Finally, we present preliminary data which shows promising low voltage switching …
Date:
December 2023
Creator:
Hathaway, Evan Allen
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
Design and Construction of a Positive Radio-Frequency Ion Source for the Production of Negative Ions
It is the purpose of this paper to present a detailed account of the design and construction of this positive-ion source and associated equipment.
Date:
August 1958
Creator:
Thompson, B. Cecil
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
Design and Testing of a Coincidence System
This paper is concerned with the design, testing and performance of a coincidence system, the proposed North Texas State College accelerator.
Date:
January 1961
Creator:
Barnes, W. L., Jr.
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
Design and Testing of a Corona Column and a Closed Gas Distribution System for a Tandem Van de Graaff Voltage Generator
The purpose of this study had been to design and test a corona column and an insulating gas distribution system for a small tandem Van de Graaff. The intent of this paper is to describe the gas handling system and to compare experimentally the effects of corona electrode shape on the corona current carried between adjacent sections of the column.
Date:
June 1962
Creator:
Gray, Thomas Jack
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
Design and Testing of a Positive Ion Accelerator and Necessary Vacuum System
This thesis is a study of the design and testing of a positive ion accelerator and necessary vacuum system.
Date:
August 1953
Creator:
McKay, Vern A.
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library