Physics Commons^™

Phase Diagram Of Nuclear Matter, Adrian Gaytan Terrazas

Open Access Theses & Dissertations

Nowadays it is well known that nuclear matter has a liquid and a gas phase, as well as a coexistence of phases region. Symmetric nuclear matter (same number of protons and neutrons) exhibit phase transitions from the gas phase to a liquid-gas mixture. A useful tool to represent such phases and transitions is through diagrams that show the necessary conditions of density and temperature to be in either of the phases.

Now the question is, what if we extend the traditional phase diagram for symmetric matter to the asymmetric

cases (different number of protons and neutrons)?

This study uses classical …

Molecular Dynamics Study On Defect Reduction Strategies Towards The Fabrication Of High Performance Cd1-Xznxte/Cds Solar Cells, Jose Juan Chavez

Open Access Theses & Dissertations

Cadmium Telluride is a material widely used in terrestrial thin film photovoltaic applications due to its nearly ideal band gap (~1.5 eV) and high absorption coefficient. Due to its low manufacturing cost, this technology has the potential to become a significant energy resource if higher energy conversion efficiencies are achieved. However, the module efficiencies (~14%) are still far from the theoretical maximum (~30%) for this material in a single junction configuration. The reason behind this low performance is attributed to the high number of defects that are present within the device materials. The physics behind the formation mechanisms of these …

Upgrades To Nrlmol Code, Luis Basurto

Open Access Theses & Dissertations

This project consists of performing upgrades to the massively parallel NRLMOL electronic structure code in order to enhance its performance by increasing its flexibility by: a) Utilizing dynamically allocated arrays, b) Executing in a parallel environment sections of the program that were previously executed in a serial mode, c) Exploring simultaneous concurrent executions of the program through the use of an already existing MPI environment; thus enabling the simulation of larger systems than it is currently capable of performing. Also developed was a graphical user interface that will allow less experienced users to start performing electronic structure calculations by aiding …

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 …

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.

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 …

Computational Modeling Studies Of The Structures And Properties Of Organotin(Iv) And Stannyl-Thioether Systems With Comparisons To X-Ray Crystallography, Michelle R. Stem Joseph

Open Access Theses & Dissertations

Controlling the toxic effects of organotin(IV) compounds involves engineering the structure of the molecules to optimize their properties. Molecular engineering, coupled with improved capabilities to generate reliable computational optimization models (COMs), will enable researchers to have greater success at harnessing the highly specific cytotoxicity of organotins. For example, as the thio_n ligand phenyl groups were replaced with Cl atoms, the S-Sn intramolecularity was strengthened, the bond distance decreased, and the stannyl tetrahedral structure was deformed from its triphenyl conformation. With each substitution, conformation deformations lowered the damaging bioactivity levels of thio_n. Bonding various ligands to organotin(IV) compounds …

Experimental Study Of The Response Of Semiconductor Detectors For Edxrf Analysis., Sunil Kumar Valaparla

Open Access Theses & Dissertations

This present work relates to the study and characterization of the response function of an energy-dispersive x-ray spectrometer. The problems of energy, efficiency and resolution calibration of the system operating in the energy (5-60 keV) range are discussed. We present the operation characteristics of the portable pyro-electric x-ray generator (COOL-X) and the application of the calibrated response spectrum in the elemental analysis using X-ray Fluorescence (XRF).

We study the response of the Si(Li)-Pin XR-100CR semiconductor detector to low energy photons. The photopeak efficiency was determined experimentally by using radioisotopes and compared against a theoretical efficiency curve. The efficiency for gamma …