Chemistry Commons^™

Quantum Crystallography Of Hydronium Cations, Sonjae Sycoria Wallace

Dissertations, Theses, and Capstone Projects

Cationic hydronium clusters of the form [HaOb]^c,(c>0), have been investigated. After investigating over 2000 crystal structures containing hydronium cations found in the Cambridge Structural Database. The hydronium cationic compounds that were most unusual, mischaracterized, or those of apparent aggregates, were investigated further by geometry optimization and in some cases with the Quantum Theory of Atoms in Molecules (QTAIM). The results of our investigations yielded the first reports of stable conformations of cyclic dihydronium cationic clusters. In a second investigation we reported the first theoretically confirmed transition state of a H7O3+conformer captured within a crystal. A third product from our …

Variable Pressure Nuclear Magnetic Resonance Studies Of Ionic Liquids And Electrophoretic Probe Design, Armando Julio Rua

Dissertations, Theses, and Capstone Projects

Energy storage materials play a key role in, efficient, clean, and versatile use of energy, and are crucial for the exploitation of renewable energy. The improve efficiency of energy use stimulates the development of energy storage such as batteries or super capacitors, toward higher power and energy density, which significantly depends upon the advancement of new materials used in these devices. The new materials need better understanding and description in the electrochemical properties. Nuclear Magnetic Resonance (NMR) has been an important tool in the characterization of ionic liquids and solids. The measurements of the relaxation times and the diffusion coefficient …

Molecular Interactions With Ice: Molecular Embedding, Adsorption, Detection, And Release, K D. Gibson, Grant G. Langlois, Wenxin Li, Daniel Killelea, S J. Sibener

Chemistry: Faculty Publications and Other Works

The interaction of atomic and molecular species with water and ice is of fundamental importance for chemistry. In a previous series of publications, we demonstrated that translational energy activates the embedding of Xe and Kr atoms in the near surface region of ice surfaces. In this paper, we show that inert molecular species may be absorbed in a similar fashion.We also revisit Xe embedding, and further probe the nature of the absorption into the selvedge. CF4 molecules with high translational energies (≥3 eV) were observed to embed in amorphous solid water. Just as with Xe, the initial adsorption rate is …

Epoxy Catalyzed Sol-Gel Method For Pinhole-Free Pyrite Fes2 Thin Films, S. Kment, H. Kmentova, A. Sarkar, R. J. Soukup, N. J. Ianno, D. Sekora, J. Olejnicek, P. Ksirova, J. Krysa, Z. Remes, Z. Hubicka

Department of Electrical and Computer Engineering: Faculty Publications

The uniform pinhole-free iron disulfide (FeS₂) pyrite thin films were fabricated. In the first step the FeO(OH)_x xerogel solution was synthetized by means of a novel epoxy catalyzed sol-gel method and next spin-coated onto various substrates to form the thin films. In the second step the xerogel coatings were annealed to yield hematite (α-Fe₂O₃) films, which were transformed into pyrite by chemical sulfurization. Among the main deposition parameters studied were the temperature of xerogel-hematite transformation and the optimal sulfurization temperature and duration. It has been observed that 15 min sulfurization at the temperature …

2014 Scas Annual Meeting Program

Journal of the South Carolina Academy of Science

No abstract provided.

Scas Officers And Council Members 2014-2015

Journal of the South Carolina Academy of Science

No abstract provided.

Table Of Contents

Journal of the South Carolina Academy of Science

No abstract provided.

Exploring Soil Moisture Protocol Alternatives For The Classroom Setting, Garrett Smith

STAR Program Research Presentations

Climate change poses a direct threat to future water resources but current climate models suffer from uncertainties regarding the availability of regional water. SMAP or the Soil Moisture Active Passive mission seeks to make improvements to climate models by taking highly accurate, high resolution measurements of global soil moisture. To engage students around the world in a collection of meaningful data that may support the SMAP satellite mission, the Global Learning and Observations to Benefit the Environment program or GLOBE, has forged a partnership with NASA and JPL. GLOBE brings the power of citizen science to the SMAP mission, empowering …

Does A Plastron Improve Heat Transfer?, Madani A. Khan, Jeffrey Alston, Andrew Guenthner

STAR Program Research Presentations

Superamphiphobic surfaces strongly repel both water and oils. In this work, aluminum coupons are processed by sanding with various grit of sand paper to impart microscale roughness. Subsequent submersion of the aluminum substrate in boiling water grows nanoscale grass-like structures. The oxide layer of Al is slightly soluble in water. During a fast diffusion/equilibrium, Al₂O₃ nanograss grows on the surface. A low energy coating is then deposited on the surface. The micro and nanoscale features create re-entrant structures that trap air enabling contact liquid to be in a Cassie-Baxter state. Superamphiphobicity of the samples were confirmed by …

Isotropic Oscillator Under A Magnetic And Spatially Varying Electric Field, David L. Frost Mr., Frank Hagelberg

Undergraduate Honors Theses

We investigate the energy levels of a particle confined in the isotropic oscillator potential with a magnetic and spatially varying electric field. Here we are able to exactly solve the Schrodinger equation, using matrix methods, for the first excited states. To this end we find that the spatial gradient of the electric field acts as a magnetic field in certain circumstances. Here we present the changes in the energy levels as functions of the electric field, and other parameters.

Optical Injection Unlocking For Cavity Ringdown Spectroscopy, Gregory A. Bostrom, Andrew L. Rice, Dean B. Atkinson

Physics Faculty Publications and Presentations

Continuous wave cavity ringdown spectroscopy requires a rapid termination of the injection of light into the cavity to initiate the decay (i.e., ringdown) event. We demonstrate a technique that accomplishes this through pulsed optical injection of a second laser into the main laser, resulting in 20-100 MHz frequency shifts in the otherwise cavity-locked main laser sufficient to create ringdown events at 3.5 kHz. Data on the frequency shift as a function of both main laser current and relative wavelength are presented, 88 well 88 a demonstration that single exponential decays are maintained in the process.

56th Annual Rocky Mountain Conference On Magnetic Resonance

Rocky Mountain Conference on Magnetic Resonance

Final program, abstracts, and information about the 56th annual meeting of the Rocky Mountain Conference on Magnetic Resonance, co-endorsed by the Colorado Section of the American Chemical Society and the Society for Applied Spectroscopy. Held in Copper Mountain, Colorado, July 13-17, 2014.

Improving Hybrid Solar Cells: Overcoming Charge Extraction Issues In Bulk Mixtures Of Polythiophenes And Zinc Oxide Nanostructures, Grant T. Olson

Master's Theses

Organic photovoltaics (OPVs) have received a great deal of focus in recent years as a possible alternative to expensive silicon based solar technology. Current challenges for organic photovoltaics are centered around improving their lifetimes and increasing their power conversion efficiencies. One approach to improving the lifetime of such devices has been the inclusion of inorganic metal oxide layers, but interaction between the metal oxides and common conjugated polymers is not favorable. Here we present two methods by which the interactions between polythiophenes and nanostructured ZnO can be made to be more favorable. Using the first method, direct side on attachment …

Kinetics Of Solid Phase Crystallization Of A-Ge Thin Films, John D. Graham

Macalester Journal of Physics and Astronomy

A method was developed to investigate the solid-phase crystallization (SPC) reaction undergone by germanium thin films. Amorphous films were grown by the radio-frequency (RF) magnetron sputtering and then annealed for a maximum of 6 hours at two temperatures: 446°C and 460°C. Crystallinity was measured by resistivity measurements, as well as crystal peak height and area taken from X-ray diffractometer (XRD) data. Initial data shows qualitative agreement with a nucleation-growth model for the observed kinetic process. However, observed peak narrowing phenomena suggests a comprehensive model of XRD measurements of polycrystalline thin films is needed for a rigorous interpretation of the results.

Force Constants Of Coordinated Co And Β-Amino Substituted Isocyanides Using Infrared Spectroscopy, Laura Avena

Macalester Journal of Physics and Astronomy

Metal carbonyls and isocyanides have characteristic peaks in infrared spectra. While the energies are useful in a qualitative determination of relative bond strengths, a more quantitative approach is needed to cross-compare similar complexes. Using a harmonic oscillator approximation, it is possible to determine the effective force constants of carbon-oxygen and carbon-nitrogen bonds. This allowed me to show that negatively charged bis(diphenylphosphinomethyl)diphenylborate used in our laboratory is a better donor than its neutral analogue 1,2-bis(diphenylphosphino)ethane.

High Ionic Strength Narrows The Population Of Sites Participating In Protein Ion-Exchange Adsorption: A Single-Molecule Study, Lydia Kisley

Faculty Scholarship

The retention and elution of proteins in ion-exchange chromatography is routinely controlled by adjusting the mobile phase salt concentration. It has repeatedly been observed, as judged from adsorption isotherms, that the apparent heterogeneity of adsorption is lower at more-eluting, higher ionic strength. Here, we present an investigation into the mechanism of this phenomenon using a single-molecule, super-resolution imaging technique called motion-blur Points Accumulation for Imaging in Nanoscale Topography (mbPAINT). We observed that the number of functional adsorption sites was smaller at high ionic strength and that these sites had reduced desorption kinetic heterogeneity, and thus narrower predicted elution profiles, for …

The Analysis Of Experimental Error In Parity Violation Experiments With Polarized Neutrons, Jonathan Serpico

Mahurin Honors College Capstone Experience/Thesis Projects

Measurements of parity symmetry violation in nuclear reactions with polarized neutrons can provide valuable information on hadronic weak interaction. We have conducted an analysis of experimental error in the measurement of the parity violating eect in the n3He experiment. several experimental parameters have been optimized to minimize statistical error using numerical simulations. An analysis of systematic error due to diferential cross-section dependence on energy as well as on false parity conserving asymmetries was also conducted. Our results suggest that the proposed parameters of the experiment will suficiently suppress all sources of error under consideration. Furthermore, these approaches may be effectively …

Investigation Of The Addition Of Basalt Fibres Into Cement, Jahi Palme

Masters Theses & Specialist Projects

Mechanical properties of concrete are most commonly determined using destructive tests including: compression, flexure, and fracture notch specimen tests. However, nondestructive tests exist for evaluating the properties of concrete such as ultrasonic pulse velocity and impact echo tests. One of major issues with concrete (which has cement as its prime ingredient) is that unlike steel it is quasi-brittle material. It tends to want to crack when tensile stresses develop. Fibres have been added to concrete for many years to reduce the amount of and size of cracks cause by temperature changes or shrinkage. In more recent years, significant research has …

Hydration Of The Sulfuric Acid−Methylamine Complex And Implications For Aerosol Formation, Danielle J. Bustos, Berhane Temelso, George C. Shields

Faculty Journal Articles

The binary H₂SO₄−H₂O nucleation is one of the most important pathways by which aerosols form in the atmosphere, and the presence of ternary species like amines increases aerosol formation rates. In this study, we focus on the hydration of a ternary system of sulfuric acid (H₂SO₄), methylamine (NH₂CH₃), and up to six waters to evaluate its implications for aerosol formation. By combining molecular dynamics (MD) sampling with high-level ab initio calculations, we determine the thermodynamics of forming H₂SO₄(NH₂CH₃)(H …

Dipole Bound Excited States Of Polycyclic Aromatic Hydrocarbons Containing Nitrogen And Their Relation To The Interstellar Medium, Mallory L. Theis

Honors College Theses

Polycyclic aromatic hydrocarbons (PAHs) are the most abundant type of molecule present in the interstellar medium (ISM). It has been hypothesized that nitrogen replacement within a ring is likely for PAHs present in the ISM. Additionally, electrons, protons, and hydrogen atoms are readily added to or removed from PAHs creating a truly diverse set of chemistries in various interstellar regions. The presence of a nitrogen within a PAH (called a PANH herein) that is additionally dehydrogenated leads to a neutral radical with a large dipole moment. It has recently been shown through the use of high-level quantum chemical computations for …

Photocatalysis And Grazing-Ion Beam Surface Modifications Of Planar Tio2 Model Systems, Timothy Luttrell

USF Tampa Graduate Theses and Dissertations

This dissertation is related to the understanding of catalytic reactions of metal oxides. For several decades, the surfaces and bulk of materials have been probed to determine additional properties that relate to photocatalytic applications. This investigation furthers these efforts by the (a) modification of a metal oxide surface to isolate known influences of chemical properties and (b) proposing and utilizing a novel methodology for attribution of photocatalytic activity to a discernable influence. For the first effort, by effectively utilizing a known technique for a new application on a metal oxide, such isolations can be made despite unfavorable states. For the …

Volume 06, Kristen Gains, Amanda Willis, Holly Backer, Monika Gutierrez, Cara O'Neal, Sara Nelson, Sasha Silberman, Jessica Beardsley, Jamie Gardner, Edward Peeples, Matthew Sakach, Tess Lione, Emily Wilkins, Kelsey Holt, Jessica Page, Jamie Clift, Charles Vancampen, Gilbert Hall, Jenny Nehrt, Kasey Dye, Amanda Tharp, Jamie Leeuwrik, Ashley Mcgee, Emily Poulin, Michael Kropf, Nick Pastore, Austin Polasky, Morgan Glasco, Laura L. Kahler, Melinda L. Edwards, Brandon C. Smith, Mariah Asbell, Cabell Edmunds, Amelia D. Perry, Alyssa Hayes, Irina Boothe, Perry Bason, James Early

Incite: The Journal of Undergraduate Scholarship

Introduction from Dean Dr. Charles Ross

Caught Between Folklore and the Cold War: The Americanization of Russian Children's Literature by Kristen Gains

Graphic Design by Amanda Willis

Graphic Design by Holly Backer

Prejudices in Swiss German Accents by Monika Gutierrez

Photography by Cara O'Neal

Photography by Sara Nelson

Edmund Tyrone's Long Journey through Night by Sasha Silberman

Photography by Jessica Beardsley

Photography by Jamie Gardner and Edward Peeples

The Republican Razor: The Guillotine as a Symbol of Equality by Jamie Clift

Graphic Design by Matthew Sakach

Genocide: The Lasting Effects of Gender Stratification in Rwanda By Tess Lione and Emily …

Controlling Competing Phases Of Magnetic Intermetallics And Bioceramics, Jacob D. Mcalpin

Honors Capstones

No abstract provided.

A Semi-Lagrangian View Of Ozone Production Tendency In North American Outflow In The Summers Of 2009 And 2010, B. Zhang, R. C. Owen, J A Perlinger, A. Kumar, S. Wu, M. Val Martin, L. Kramer, D. Helmig, R. E. Honrath

Michigan Tech Publications, Part 1

The Pico Mountain Observatory, located at 2225 m a.s.l. in the Azores Islands, was established in 2001 to observe long-range transport from North America to the central North Atlantic. In previous research conducted at the observatory, ozone enhancement (> 55 ppbv) in North American outflows was observed, and efficient ozone production in these outflows was postulated. This study is focused on determining the causes for high d[O3] / d[CO] values (~1 ppbv ppbv−1) observed in the summers of 2009 and 2010. The folded retroplume technique, developed by Owen and Honrath (2009), was applied to combine upwind FLEXPART transport …

Large-Scale Solution Synthesis Of Narrow Graphene Nanoribbons, Timothy H. Vo, Mikhail Shekhirev, Donna A. Kunkel, Martha D. Morton, Eric Berglund, Lingmei Kong, Peter M. Wilson, Peter A. Dowben, Axel Enders, Alexander Sinitskii

Nebraska Center for Materials and Nanoscience: Faculty Publications

According to theoretical studies, narrow graphene nanoribbons with atomically precise armchair edges and widths of(1.1 eV), which makes them potentially promising for logic applications. Different top–down fabrication approaches typically yield ribbons with width >10nm and have limited control over their edge structure. Here we demonstrate a novel bottom–up approach that yields gram quantities of high-aspect-ratio graphene nanoribbons, which are only ~1 nm wide and have atomically smooth armchair edges. These ribbons are shown to have a large electronic bandgap of ~1.3 eV, which is significantly higher than any value reported so far in experimental studies of graphene nanoribbons prepared by …

06. Computer Science, University Of Central Oklahoma

Oklahoma Research Day Abstracts

No abstract provided.

04. Botany, University Of Central Oklahoma

Oklahoma Research Day Abstracts

No abstract provided.

09. Environmental Science, University Of Central Oklahoma

Oklahoma Research Day Abstracts

No abstract provided.

12. Kinesiology, University Of Central Oklahoma

Oklahoma Research Day Abstracts

No abstract provided.

08. Engineering, University Of Central Oklahoma

Oklahoma Research Day Abstracts

No abstract provided.