Physics Commons^™

On Relational Quantum Mechanics, Oscar Acosta

Open Access Theses & Dissertations

A problem facing quantum mechanics is that there are a number of views or interpretations available that purport to 'explain' quantum mechanics. In this paper I discuss and analyze the view of relational quantum mechanics by Carlo Rovelli in the context of theoretical underdetermination. I will show that even though Rovelli offers a view that consolidates some of the aspects of competing theories it still falls short of breaking out of the theoretical underdetermination. The criteria that I have used to consider a theory successful in this context is one that increases the predictive output of quantum theory. Lacking an …

Pressure Induced Dynamical Instabilities In Body Center Cubic Crystals, Oscar Guerrero

Open Access Theses & Dissertations

Large-scale atomistic simulations of shock-wave propagation in single crystals exhibit large anisotropies in the elastic-plastic and solid-liquid transitions. Characteristic of this type of simulations are the large strains at which the crystal yields plastically, regardless of crystal orientation. At these large strains, uniaxial deformations, such as those produced in planar shock loading generate dynamical instabilities. We have investigated the directional anisotropy of the elastic limit in bcc crystals, in particular Tantalum (Ta), employing molecular dynamics (MD) simulations. We show that the elastic - plastic transition in BCC defect-free crystals is caused by the appearance of soft-phonon modes and not via …

Understanding The Promotion Effect: A Density Functional Theory Study Based On High Resolution Transmission Electron Microscopy Images For Mos2-Cobalt Promoted Interfaces, Manuel A. Ramos

Open Access Theses & Dissertations

Many studies had been done in order to understand promotion effect and structure/function in unsupported catalyst. Results indicated that d-electrons play an important role promoting catalytical active sites at the edges of MoS2 catalytically structures. Sulfur removal from crude oil, occurs on the edge of molybdenum di-sulfide (MoS2) nano structures, due to promotion of MoS2 nano structures with nickel or cobalt in sulfur-terminated or molybdenum-terminated edge planes. The promotion leads to formation of so-called CoMoS phase (MoS2/Co9S8) first discovered by meaning of Mössbauer spectroscopy, much more CoMoS phase usually called unsupported catalytical particles, have been topic of great interest in …

Spectroscopic Analysis Of Tungsten Oxide Thin Films For Sensor Applications, Jose Luis Enriquez Carrejo

Open Access Theses & Dissertations

The objective of this study is targeted toward improving the quality of pure tungsten oxide (WO3) for application to the detection of poisoning gases, especially of H2S. While pure WO3 is a recognized candidate for gas sensing, its characteristics are strongly dependent on the conditions and methods used in its deposition.

Samples of WO3 thin films analyzed in this work were grown on silicon and sapphire substrates using RF magnetron sputtering at a number of different substrate temperatures and Ar:O2 pressure ratios. The properties of the samples were investigated spectroscopically with the goal of determining how variations in the above …

Structural And Electronic Properties Of Aluminum Nano Clusters By Dft, Mrudula Raparla

Open Access Theses & Dissertations

The electronic properties of Al clusters containing up to 60 atoms are investigated using an all electron density functional theory using large polarized Gaussian basis sets with 39 Gaussians per atom (NRLMOL basis). We have performed an extensive search for the lowest energy isomers for clusters up to Al 21. We build a database of candidate structures for the ground state using different strategies. First, a few structures are randomly generated and fully relaxed using plane wave pseudo potential method. We also performed simulated annealing runs using ab initio molecular dynamics for clusters up to Al20. In three sets of …

Spectroscopic Study Of The Inhibition Of Calcium Oxalate Calculi By Larrea Tridentata, Luis Alonso Pinales

Open Access Theses & Dissertations

The causes of urolithiasis include such influences as diet, metabolic disorders, and genetic factors which have been documented as sources that aggravate urinary calculi depositions and aggregations, and, implicitly, as causes of urolithiasis. This study endeavors to detail the scientific mechanisms involved in calcium oxalate calculi formation, and, more importantly, their inhibition under growth conditions imposed by the traditional medicinal approach using the herbal extract, Larrea tridentata. The calculi were synthesized without and with Larrea tridentata infusion by employing the single diffusion gel technique. A visible decrease in calcium oxalate crystal growth with increasing amounts of Larrea tridentata herbal infusion …

An Ab-Initio Study Of The Elastic Properties Of Important Group Iv Diborides At High Temperatures, Manny Gonzales

Open Access Theses & Dissertations

Presented is an ab-initio Molecular Dynamics (MD) study, employing the Density Functional Theory (DFT), of the lattice parameter, thermal expansion coefficients and elastic constants of ZrB₂, TiB₂ and HfB₂ as a function of temperature. The MD trajectories provide the equilibrium lattice parameters at finite temperatures, and the gradient of the energy from these equilibrium solutions is then used to calculate the components of the stiffness tensor. The results for ZrB₂ are shown to agree well with reported experimental results for the lattice parameters and elastic constants as a function of temperature.