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 Degree Discipline: Materials Science and Engineering
Molecular Dynamics Simulations of the Structures of Europium Containing Silicate and Cerium Containing Aluminophosphate Glasses

Molecular Dynamics Simulations of the Structures of Europium Containing Silicate and Cerium Containing Aluminophosphate Glasses

Date: August 2012
Creator: Kokou, Leopold Lambert Yaovi
Description: Rare earth ion doped glasses find applications in optical and photonic devices such as optical windows, laser, and optical amplifiers, and as model systems for immobilization of nuclear waste. Macroscopic properties of these materials, such as luminescence efficiency and phase stability, depend strongly on the atomic structure of these glasses. In this thesis, I have studied the atomic level structure of rare earth doped silicate and aluminophosphate glasses by using molecular dynamics simulations. Extensive comparisons with experimental diffraction and NMR data were made to validate the structure models. Insights on the local environments of rare earth ions and their clustering behaviors and their dependence on glass compositions have been obtained. In this thesis, MD simulations have been used to investigate the structure of Eu2O3-doped silica and sodium silicate glasses to understand the glass composition effect on the rare earth ions local environment and their clustering behaviors in the glass matrix, for compositions with low rare earth oxide concentration (~1mol%). It was found that Eu–O distances and coordination numbers were different in silica (2.19-2.22 Å and 4.6-4.8) from those in sodium silicate (2.32 Å and 5.8). High tendencies of Eu clustering and short Eu-Eu distances in the range 3.40-3.90 Å were ...
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Morphological properties of poly (ethylene terephthalate) (PET) nanocomposites in relation to fracture toughness.

Morphological properties of poly (ethylene terephthalate) (PET) nanocomposites in relation to fracture toughness.

Date: August 2005
Creator: Pendse, Siddhi
Description: The effect of incorporation of montmorillonite layered silicate (MLS) on poly (ethylene terephthalate) (PET) matrix was investigated. MLS was added in varying concentration of 1 to 5 weight percent in the PET matrix. DSC and polarized optical microscopy were used to determine the crystallization effects of MLS addition. Non isothermal crystallization kinetics showed that the melting temperature and crystallization temperature decrease as the MLS percent increases. This delayed crystallization along with the irregular spherulitic shape indicates hindered crystallization in the presence of MLS platelets. The influence of this morphology was related with the fracture toughness of PET nanocomposites using essential work of fracture coupled with the infra red (IR) thermography. Both the essential as well as non essential work of fracture decreased on addition of MLS with nanocomposite showing reduced toughness.
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Phase Separation and Second Phase Precipitation in Beta Titanium Alloys

Phase Separation and Second Phase Precipitation in Beta Titanium Alloys

Date: May 2011
Creator: Devaraj, Arun
Description: The current understanding of the atomic scale phenomenon associated with the influence of beta phase instabilities on the evolution of microstructure in titanium alloys is limited due to their complex nature. Such beta phase instabilities include phase separation and precipitation of nano-scale omega and alpha phases in the beta matrix. The initial part of the present study focuses on omega precipitation within the beta matrix of model binary titanium molybdenum (Ti-Mo) alloys. Direct atomic scale observation of pre-transition omega-like embryos in quenched alloys, using aberration-corrected high resolution scanning transmission electron microscopy and atom probe tomography (APT) was compared and contrasted with the results of first principles computations performed using the Vienna ab initio simulation package (VASP) to present a novel mechanism of these special class of phase transformation. Thereafter the beta phase separation and subsequent alpha phase nucleation in a Ti-Mo-Al ternary alloy was investigated by coupling in-situ high energy synchrotron x-ray diffraction with ex-situ characterization studies performed using aberration corrected transmission electron microscopy and APT to develop a deeper understanding of the mechanism of transformation. Subsequently the formation of the omega phase in the presence of simultaneous development of compositional phase separation within the beta matrix phase of a ...
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Piezoresistive Polyvinylidene Fluoride/Carbon Filled Nanocomposites

Piezoresistive Polyvinylidene Fluoride/Carbon Filled Nanocomposites

Date: May 2011
Creator: Vidhate, Shailesh
Description: This thesis examines the value of using dispersed conductive fillers as a stress/strain sensing material. The effect of the intrinsic conductivity of the filler on the ability to be effective and the influence of filler concentration on the conductivity are also examined. To meet these objectives, nanocomposites of polyvinylidene fluoride (PVDF) with carbon nanofibers (CNFs) and carbon nanotubes (CNTs) were prepared by melt-blending using a twin screw extruder. Since PVDF has a potential to be piezoresistive based on the type of crystalline phase, the effect of CNFs on PVDF crystallinity, crystalline phase, quasi static and dynamic mechanical property was studied concurrently with piezoresponse. Three time dependencies were examined for PVDF/CNTs nanocomposites: quasi-static, transient and cyclic fatigue. The transient response of the strain with time showed viscoelastic behavior and was modeled by the 4-element Burger model. Under quasi-static loading the resistance showed negative pressure coefficient below yield but changed to a positive pressure coefficient after yield. Under cyclic load, the stress-time and resistance-time were synchronous but the resistance peak value decreased with increasing cycles, which was attributed to charge storage in the nanocomposite. The outcomes of this thesis indicate that a new piezoresponsive system based on filled polymers is a viable ...
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Processing, Structure, and Tribological Property Interrelationships in Sputtered Nanocrystalline ZnO Coatings

Processing, Structure, and Tribological Property Interrelationships in Sputtered Nanocrystalline ZnO Coatings

Date: August 2009
Creator: Tu, Wei-Lun
Description: Solid lubricant coatings with controlled microstructures are good candidates in providing lubricity in moving mechanical assembly applications, such as orthopedics and bearing steels. Nanocrystalline ZnO coatings with a layered wurtzite crystal structure have the potential to function as a lubricious material by its defective structure which is controlled by sputter deposition. The interrelationships between sputtered ZnO, its nanocrystalline structure and its lubricity will be discussed in this thesis. The nanocrystalline ZnO coatings were deposited on silicon substrates and Ti alloys by RF magnetron sputtering with different substrate adhesion layers, direct current biases, and temperatures. X-ray diffraction identified that the ZnO (0002) preferred orientation was necessary to achieve low sliding friction and wear along with substrate biasing. In addition, other analyses such as scanning electron microscopy (SEM), transmission electron microscopy (TEM), and selected area electron diffraction (SAED) were utilized to study the solid lubrication mechanisms responsible for low friction and wear.
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Processing, structure property relationships in polymer layer double hydroxide multifunctional nanocomposites

Processing, structure property relationships in polymer layer double hydroxide multifunctional nanocomposites

Date: August 2009
Creator: Ogbomo, Sunny Minister
Description: Dan Beaty (1937-2002) was a prolific composer, pianist, researcher, educator, and writer. His large compositional output included chamber works, choral works, songs, orchestral pieces, electronic music, and keyboard works. Beaty was well versed in traditional Western music as well as the more avant-garde and perplexing idioms of the twentieth century. Beaty's compositions reflect the many fascinating, if not always popular, musical trends of his time. His music encompasses styles from serial to jazz, shows compositional influences from Arnold Schoenberg to Indonesian music, and demonstrates thought-provoking and highly intellectual craftsmanship. This document explores several of Beaty's songs through a discussion of the composer's life and compositional process. Songs included in this document are Three Weeks Songs, October, November, A Sappho Lyric, Love Song, That Night When Joy Began, and War Lyrics. This document was written to accompany the author's DMA Lecture-Recital at the University of North Texas. Unfortunately, Beaty's vocal music was never published and is mostly unknown. One goal of the project was to initiate interest in Beaty's songs. Through this document, Lecture-Recital, and additional performances, considerable strides have been made to bring Beaty's songs to new audiences throughout the United States. In addition, the author has received permission from ...
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Saturation and foaming of thermoplastic nanocomposites using supercritical CO2.

Saturation and foaming of thermoplastic nanocomposites using supercritical CO2.

Date: May 2005
Creator: Strauss, William C.
Description: Polystyrene (PS) nanocomposite foams were prepared using supercritical fluid (SCF) CO2 as a solvent and blowing agent. PS was first in-situ polymerized with a range of concentrations of montmorillonite layered silicate (MLS). The polymerized samples were then compression molded into 1 to 2mm thick laminates. The laminates were foamed in a batch supercritical CO2 process at various temperatures and pressures from 60°-85°C and 7.6-12MPa. The resulting foams were analyzed by scanning electron microscopy to determine effect of MLS on cellular morphology. Differential scanning calorimetry was used to determine the impact of nanocomposite microstructure on glass transition of the foamed polymer. X-ray diffraction spectra suggested that the PS/MLS composite had an intercalated structure at both the 1% and 3% mixtures, and that the intercalation may be enhanced by the foaming process.
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Scratch Modeling of Polymeric Materials with Molecular Dynamics

Scratch Modeling of Polymeric Materials with Molecular Dynamics

Date: August 2012
Creator: Hilbig, Travis
Description: It is impossible to determine the amount of money that is spent every replacing products damaged from wear, but it is safe to assume that it is in the millions of dollars. With metallic materials, liquid lubricants are often used to prevent wear from materials rubbing against one another. However, with polymeric materials, liquid lubricants cause swelling, creating an increase in friction and therefore increasing the wear. Therefore, a different method or methods to mitigate wear in polymers should be developed. For better understanding of the phenomenon of wear, scratch resistance testing can be used. For this project, classic molecular dynamics is used to study the mechanics of nanometer scale scratching on amorphous polymeric materials. As a first approach, a model was created for polyethylene, considering intramolecular and intermolecular interactions as well as mass and volume of the CH2 monomers in a polymer chain. The obtained results include analysis of penetration depth and recovery percentage related to indenter force and size.
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Solid Lubrication Mechanisms in Laser Deposited Nickel-titanium-carbon Metal Matrix Composites

Solid Lubrication Mechanisms in Laser Deposited Nickel-titanium-carbon Metal Matrix Composites

Date: December 2012
Creator: Mogonye, Jon-Erik
Description: A Ni/TiC/C metal matrix composite (MMC) has been processed using the laser engineered net shaping (LENS) process from commercially available powders with a Ni-3Ti-20C (atomic %) composition. This processing route produces the in-situ formation of homogeneously distributed eutectic and primary titanium carbide and graphite precipitates throughout the Ni matrix. The composite exhibits promising tribological properties when tested in dry sliding conditions with a low steady state coefficient of friction (CoF) of ~0.1 and lower wear rates in comparison to LENS deposited pure Ni. The as deposited and tribologically worn composite has been characterized using Auger electron spectroscopy, scanning electron microscopy (SEM), X-ray diffraction, high resolution transmission electron microscopy (HRTEM) with energy dispersive spectroscopy (EDS), dual beam focused ion beam SEM (FIB/SEM) serial sectioning and Vickers micro-hardness testing. The evolution of subsurface stress states and precipitate motion during repeated sliding contact has been investigated using finite element analysis (FEA). The results of FIB/SEM serial sectioning, HRTEM, and Auger electron spectroscopy in conjunction with FEA simulations reveal that the improved tribological behavior is due to the in-situ formation of a low interfacial shear strength amorphous carbon tribofilm that is extruded to the surface via refined Ni grain boundaries.
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Stimuli-responsive microgels for self-assembled crystalline structures and controlled drug release.

Stimuli-responsive microgels for self-assembled crystalline structures and controlled drug release.

Date: August 2009
Creator: Zhou, Jun
Description: Tissue response to PNIPAM and HPC nanoparticles has been studied by implantation method. The results suggest that both PNIAPM and HPC nanoparticles possess good biocompatibility and they may serve as a good carrier for the applications of controlled delivery. Rheological properties of dispersions of IPN microgels composed of PNIPAM and PAAc have been studied. It is found that the IPN microgel dispersion can undergo a sol-gel transition at temperature above 33°C. In vivo drug release experiments suggest that the gelation procedure creates a diffusion barrier and thus leads to slow release. An emulsion method has been used to grow columnar crystals by mixing PNIPAM microgel dispersions with organic solvents. Effect of both temperature and microgel concentration on formation of columnar crystals has been studied. PNIPAM-co-NMA microgels have been used for the fabrication of crystalline hydrogel films by self-crosslinking microgels. The hydrogel film exhibits an iridescent. The thermally responsive properties and mechanical properties of this film have been studied. Melting temperature (Tm) of colloidal crystals self-assembled with PNIPAM-co-AAc microgels has been investigated as a function of pH, salt concentration and microgel concentration. It is revealed that Tm increases as pH value increases; Tm decreases with increase of salt concentration; Tm increases ...
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