Physics Commons^™

A Dft Analysis And Simple Hamiltonian Modeling Of A Molecular System Employed For Experimental Evidence Of Quantum Teleportation, Pedro Ulises Medina Gonzalez

Open Access Theses & Dissertations

Radical ion pairs (RIPs) have been used to demonstrate quantum teleportation in molecular systems for applications in quantum information science. Covalent organic donor-acceptor (D-A) molecules can produce RIPs through photo-induced charge transfer and an additional radical (R) molecule makes quantum teleportation possible. We present the electronic structure and analyze charge transfer excited states of a recently studied [1] D-A-R molecular system using density functional theory. The distances between donor-acceptor and donor-radical are about 12.9 \AA $\,$ and 21.9 \AA, respectively. The excitation energies are calculated using the perturbative delta-SCF method and agree with other conventional excited-state methods and experimental reference …

Some Fermi-Lowdin Orbital Self-Interaction Correction Studies On Atomic Systems, Christopher Alexis Ibarra

Open Access Theses & Dissertations

Density Function Theory (DFT) is a popular quantum chemistry calculation method with many appeals but also deficiencies. Many modification and additions to the method have been made over the years, such as self-interaction corrections and new density functional approximations. We review here the theoretical background needed for a basic understanding of quantum chemistry calculations. In addition, we present the quantum chemistry calculation method used in this paper called Fermi-Lowdin Self-Interaction Correction (FLOSIC), including the base code it was implemented on, the Naval Research Laboratory Molecular Orbital Library (NRLMOL) Code, and the resulting modified code simply called FLOSIC. Furthermore, we explore …

Tunable Surface Interactions In Adsorbing Polymer Solutions, Sorour Hosseini

Open Access Theses & Dissertations

A simple formalism is suggested, to calculate the most likely configuration of a finite polymer, between two surfaces on which the monomers can adsorb. Grafted polymers typically enhance the stability of colloidal dispersions, via the long ranged steric repulsion due to the overlap of their polymer brushes, which can be thicker that the typical range of the DLVO interactions. However, if the polymers are adsorbing on the colloidal surfaces, there is the possibility of bridge formation between particles and therefore long-range attractions are induced (a procedure commonly used for the flocculation of colloidal suspensions). The two effects are competing and …

Methods For Producing Graphene From Petroleum By-Products, Eva M. Deemer

Open Access Theses & Dissertations

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Two-Photon Excitation Based Photochemistry And Neural Imaging, Kevin Andrew Hatch

Open Access Theses & Dissertations

Two-photon microscopy is a fluorescence imaging technique which provides distinct advantages in three-dimensional cellular and molecular imaging. The benefits of this technology may extend beyond imaging capabilities through exploitation of the quantum processes responsible for fluorescent events. This study utilized a two-photon microscope to investigate a synthetic photoreactive collagen peptidomimetic, which may serve as a potential material for tissue engineering using the techniques of two-photon photolysis and two-photon polymerization. The combination of these techniques could potentially be used to produce a scaffold for the vascularization of engineered three-dimensional tissues in vitro to address the current limitations of tissue engineering. Additionally, …

Organic Photovoltaics: A Charge Transfer Perspective In The Study Of Donor-Acceptor Systems, Marco Olguin

Open Access Theses & Dissertations

The present research involves the study of donor-acceptor (D/A) dyad complexes from a charge transfer energy perspective. The aim is to provide insight and predictive understanding into the charge transfer processes of the molecular-level components in donor-acceptor based organic solar cells using computational methods to describe photochemical processes at the quantum mechanical level within the Density Functional Theory (DFT) approximation. Predictive understanding is anchored in reproducing experimental results, wherein the present work a perturbative excited-state DFT method is described in detail and shown to give Charge Transfer (CT) energies in excellent agreement with benchmark experimental data. With an accurate excited …

Applications Of Density Functional Theory In Materials Science And Engineering, Manuel Alvarado

Open Access Theses & Dissertations

Density Functional Theory (DFT) is a powerful tool that can be used to model various systems in materials science. Our research applies DFT to two problems of interest. First, an organic/inorganic complex dye system known as a Mayan pigment is modeled to determine chemical binding sites, verifying each model with physical data such as UV/Vis spectra. Preliminary studies on palygorskite-based mayan pigments (mayacrom blue, mayacrom purple) show excellent agreement with experimental studies when using a dimer dye geometry binding with tetrahedrally-coordinated aluminum impurity sites in palygorksite. This approach is applied to a sepiolite-based organic/inorganic dye system using thioindigo attached to …

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 …

Pressure Induced Phase Transformation Of Sno2: An Ab Initio Constant Pressure Study, Daniel Tesfai Yehdego

Open Access Theses & Dissertations

The behavior of SnO2 under rapid hydrostatic pressures is studied using constant-pressure ab initio simulations. The rutile-type SnO2 gradually transforms into the CaCl2-type structure at 15 GPa. At a pressure of about 20 GPa, a phase transformation into a cubic fluorite-type structure is observed. The orthorhombic Pnma cotunnite-structured phase is observed above 150 GPa. The mechanisms of these phase transformations at the atomistic level are discussed.

Observed Superspin-Glass Behavior In Ni0.5zn0.5fe2o4 Nanoparticles, Antony Adair

Open Access Theses & Dissertations

In this investigation we seek to identify the magnetic behavior of Ni0.5Zn0.5Fe2O4 nanoparticles though AC-susceptibility and DC-magnetization measurements. Powder x-ray diffraction was performed to determine the purity and average diameter ( ~ 9nm) of the particles. Aditionally, structure was confirmed by comparison through the International Centre for Diffraction Data's Powder Diffraction File [52] (PDF # 08-0234).

Zero-field cooled and field cooled DC magnetization measurements (bifurcation and blocking temperature), as well as M(H) hysteresis (below and above the blocking temperature) lead us to initially suggest that the material may in fact be superparamagnetic. However, further investigation of the real AC susceptibility …

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 …