Chemistry Commons^™

The Effect Of Composition And Architecture On Polymer Behavior In Homopolymer Blends And Inter-Filament Bonding In 3d Printed Models, Edward Roy Duranty

Doctoral Dissertations

This dissertation presents work that increases our understanding of the effects of composition and architecture on copolymer structure and dynamics and how they affect material diffusion between filaments in a 3D printed model. Copolymers are polymer chains made up of at least two different monomers. The ordering and arrangement of the two monomer species within a copolymer can have drastic effects on the behavior and properties of the copolymer.

The first chapter of this dissertation examines how the copolymer composition affects the structure and dynamics of the chain in a homopolymer blend. This study used a modified Monte Carlo BFM …

Hydrogen Bond-Mediated Structural Order In Hydroxylated Bis-Mpa Dendritic Polymers: Experimental And Molecular Dynamics Simulation Study, Maliha N. Syed

Dissertations

Dendritic architectures are echoed throughout nature. While the significance of these pervasive patterns is not entirely clear, connections between their structures and physical properties are fascinating to contemplate. Particular interest has been paid to a family of synthetically manufactured and commercially available dendritic polymers based on 2,2-bis(hydroxymethyl) propionic acid (bis-MPA) as a monomer. Composed of two hydroxyls and a carboxyl group, bis-MPA based structures hydrogen bond (H-bond) profusely. Given the high concentration and unique spatial orientation of end-groups, as well as the multitude of carbonyl, ester, and ether interior H-bond acceptors, a set of distinct H-bond organizations may be observed …

Investigation Of Low Thermal Conductivity Materials With Potential For Thermoelectric Applications, Kaya Wei

USF Tampa Graduate Theses and Dissertations

Thermoelectric devices make it possible for direct energy conversion between heat and electricity. In order to achieve a high energy conversion efficiency, materials with a high thermoelectric figure of merit (ZT = S²σT/κ, where S is the Seebeck coefficient, σ is the electrical conductivity, T is the absolute temperature, and κ is the thermal conductivity) are in great demand. The standard approach is to optimize charge carrier transport while at the same time scatter the heat transport, a task that is easier said than done. Improving the electrical properties in order to increase ZT is limited since electrons …

Contact Angles And Contact Lines Around Particles At Isotropic And Anisotropic Liquid Interfaces, Nesrin Senbil

Doctoral Dissertations

Liquid interfaces, capillarity and self-assembly of particles at interfaces are important in nature and technology. When a particle is adsorbed to a liquid interface, the contact line of the particle with the liquid interface and the associated contact angle are the crucial parameters that drive assembly of the particles. We looked at how the shape of the liquid interface and the shape of the particle affect the contact angle and the shape of the contact line. We used millimeter-sized PDMS-coated glass spheres and measured the contact angles at isotropic (planar) and anisotropic interfaces (saddle and cylindrical in shape). Anisotropy of …

Energy-Efficient Computational Chemistry: Comparison Of X86 And Arm Systems, Kristopher Keipert, Gaurav Mitra, Vaibhav Sunriyal, Sarom S. Leang, Masha Sosonkina, Alistair P. Rendell, Mark S. Gordon

Computational Modeling & Simulation Engineering Faculty Publications

The computational efficiency and energy-to-solution of several applications using the GAMESS quantum chemistry suite of codes is evaluated for 32-bit and 64-bit ARM-based computers, and compared to an x86 machine. The x86 system completes all benchmark computations more quickly than either ARM system and is the best choice to minimize time to solution. The ARM64 and ARM32 computational performances are similar to each other for Hartree-Fock and density functional theory energy calculations. However, for memory-intensive second-order perturbation theory energy and gradient computations the lower ARM32 read/write memory bandwidth results in computation times as much as 86% longer than on the …

Constructing Explicit Magnetic Analogies For The Dynamics Of Glass Forming Liquids, Jacob D. Stevenson, Aleksandra M. Walczak, Randall W. Hall, Peter G. Wolynes

Randall W. Hall

By defining a spatially varying replica overlap parameter for a supercooled liquid referenced to an ensemble of fiducial liquid state configurations, we explicitly construct a constrained replica free energy functional that maps directly onto an Ising Hamiltonian with both random fields and random interactions whose statistics depend on the liquid structure. Renormalization group results for random magnets when combined with these statistics for the Lennard-Jones glass suggest that discontinuous replica symmetry breaking would occur if a liquid with short range interactions could be equilibrated at a sufficiently low temperature where its mean field configurational entropy would vanish, even though the …

Ogden College Of Science & Engineering Newsletter (Fall 2015), Cheryl Stevens, Dean

Ogden College of Science & Engineering Publications

No abstract provided.

Determination Of The Polymerisation Rate Of A Low-Toxicity Diacetone Acrylamide-Based Holographic Photopolymer Using Raman Spectroscopy, Dervil Cody, Emilia Mihaylova, Luke O'Neill, Izabela Naydenova

Articles

The polymerisation rate of a low-toxicity Diacetone Acrylamide (DA)-based photopolymer has been measured for the first time using Raman spectroscopy. A value for the polymerisation rate of 0.020 s⁻¹ has been obtained for the DA photopolymer by modelling the polymerisation reaction dynamics as a stretched exponential or Kohlrausch decay function. This is significantly lower than the polymerisation rate of 0.100 s⁻¹ measured for the well known Acrylamide (AA)-based photopolymer composition. The effect of the additive glycerol on the polymerisation rate of the DA-based photopolymer has also been investigated. The inclusion of glycerol is observed to increase the rate …

Fused-Molecular Systems For Organic Light Emitting Diodes, Avinash Jami

Masters Theses & Specialist Projects

Organic light emitting diodes (OLEDs) are electronic devices made by sandwitching organic light emissive materials between two electrodes. When voltage is applied across the two conductors, a bright light is generated. The color of the emitting light depends on the band gap of the semiconducting material. The work described here focuses on designing and synthesizing narrow band gap molecular systems derived from fused-arene derivatives for producing organic blue light emitting diodes. Three molecular systems derived from anthracene, pyrene, and carbazole, were designed and synthesized. Two molecular systems of anthracen-9-ylmethyl anthracene-9- carboxylate and pyren-1-ylmethyl 4-bromobenzoate were synthesized through Steglich esterification reaction …

Carbide-Derived Carbon By Electrochemical Etching Of Vanadium Carbides, Luis G.B. Camargo, Benjamin G. Palazzo, Greg Taylor, Zach A. Norris, Yash K. Patel, Jeffrey D. Hettinger, Lei Yu

Faculty Scholarship for the College of Science & Mathematics

Carbide-derived Carbon (CDC) has been demonstrated to be an excellent electrode material for electrochemical devices including supercapacitors due to its chemical and electrochemical stability, large specific surface area and controllable pore size and morphology. Currently, CDC is prepared from metal carbides by chlorination in a chlorine gas atmosphere at temperatures of 350°C or higher. In this paper, conversion using electrochemical methods is reported, which can be achieved by oxidizing vanadium carbides (VC or V₂C) in aqueous solutions at room temperature and a mild electrode potential to prepare CDC thin film as electrode materials for “on-chip” supercapacitiors. It was …

Inhibition Of The Dape-Encoded N-Succinyl- ʟ, ʟ-Diaminopimelic Acid Desuccinylase From Neisseria Meningitidis By ʟ-Captopril, Anna Starus, Boguslaw Nocek, Brian Bennett, James A. Larrabee, Daniel L. Shaw, Wisath Sae-Lee, Marie T. Russo, Danuta M. Gillner, Magdalena Makowska-Grzyska, Andzrej Joachimiak, Richard C. Holz

Physics Faculty Research and Publications

Binding of the competitive inhibitor ʟ-captopril to the dapE-encoded N-succinyl-ʟ, ʟ-diaminopimelic acid desuccinylase from Neisseria meningitidis (NmDapE) was examined by kinetic, spectroscopic, and crystallographic methods. ʟ-Captopril, an angiotensin-converting enzyme (ACE) inhibitor, was previously shown to be a potent inhibitor of the DapE from Haemophilus influenzae (HiDapE) with an IC₅₀ of 3.3 μM and a measured K_i of 1.8 μM and displayed a dose-responsive antibiotic activity toward Escherichia coli. ʟ-Captopril is also a competitive inhibitor of NmDapE with a K_i of 2.8 μM. To examine the nature of the interaction …

Calculating The Energy Barriers Required To Join Metal-Organic Framework Synthesis Intermediates With Non-Equilibrium Molecular Simulation, Marcus A. Tubbs, David Cantu, Roger Rousseau, Vassiliki-Alexandra Glezakou

STAR Program Research Presentations

Metal organic frameworks (MOFs) are synthetic materials made of a cage-like lattice of metal nodes connected by organic linkers. The pores between the nodes define the characteristics of the material. A MOF, MIL-101, has shown great capacity in the adsorption of carbon dioxide and methane, as well as in hydrogenation catalysis with palladium. While there has been success in synthesizing MIL-101 and other MOFs, the mechanistic details behind their assembly remain unknown. Understanding the synthesis mechanism is necessary to understand the kinetics involved and be able to produce this useful material on an industrial scale. Using MIL-101 as a prototypical …

Gas-Phase Electron Diffraction From Laser-Aligned Molecules, Jie Yang, Martin Centurion

Martin Centurion Publications

Electron diffraction is a valuable tool to capture structural information from molecules in the gas phase. However, the information contained in the diffraction patterns is limited due to the random orientation of the molecules. Additional structural information can be retrieved if the molecules are aligned. Molecules can be impulsively aligned with femtosecond laser pulses, producing a transient alignment. The alignment persists only for a time on the order of a picosecond, so a pulsed electron gun is needed to record the diffraction patterns. In this manuscript, we describe the alignment process and show the changes in the diffraction pattern as …

New Potential Energy Surface For The Hcs⁺-He System And Inelastic Rate Coefficients, Marie-Lise Dubernet, Ernesto Quintas-Sánchez, Philip Tuckey

Chemistry Faculty Research & Creative Works

A new high quality potential energy surface is calculated at a coupled-cluster single double triple level with an aug-cc-pV5Z basis set for the HCS⁺-He system. This potential energy surface is used in low energy quantum scattering calculations to provide a set of (de)-excitation cross sections and rate coefficients among the first 20 rotational levels of HCS⁺ by He in the range of temperature from 5 K to 100 K. The paper discusses the impact of the new ab initio potential energy surface on the cross sections at low energy and provides a comparison with the HCO^{+ …}

57th Annual Rocky Mountain Conference On Magnetic Resonance

Rocky Mountain Conference on Magnetic Resonance

Final program, abstracts, and information about the 57th 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 Snowbird, Utah, July 26-31, 2015.

Unimolecular Decomposition Of Formic And Acetic Acids: A Shock Tube/Laser Absorption Study, A. Elwardany, E. F. Nasir, Et. Es-Sebbar, A. Farooq

Dr. Et-touhami Es-sebbar

The thermal decomposition of formic acid (HCOOH) and acetic acid (CH3COOH), two carboxylic acids which play an important role in oxygenate combustion chemistry, were investigated behind reflected shock waves using laser absorption. The rate constants of the primary decomposition pathways of these acids: The thermal decomposition of formic acid (HCOOH) and acetic acid (CH3COOH), two carboxylic acids which play an important role in oxygenate combustion chemistry, were investigated behind reflected shock waves using laser absorption. The rate constants of the primary decomposition pathways of these acids: HCOOH→CO+H2O (R1) HCOOH→CO2+H2 (R2) CH3COOH→CH4+CO2 (R3) CH3COOH→CH2CO+H2O (R4) were measured using simultaneous infrared laser …

Student Writing Competition

International Journal of Nuclear Security

No abstract provided.

Masthead

International Journal of Nuclear Security

No abstract provided.

Cover

International Journal of Nuclear Security

No abstract provided.

From The Editor

International Journal of Nuclear Security

No abstract provided.

Plotting The Van Der Waals Fluid In Pseudo-3d And The Maxwell Construction, Carl W. David

Chemistry Education Materials

The van der Waals (from his thesis of 1873) equation is a cubic in the molar volume. Plotting the equation in pseudo 3 dimensions is quite simple to do, but including tie lines is quite difficult. Employing the solutions to the cubic van der Waals equation, the tie lines are readily available and can be easily incorporated into the aforementioned 3D plots.

A Lego® Brewster Angle Microscope For Quantitative Monolayer Film Analysis, Nicholas Benz

Physics

In order to study single-molecule thick films and their phase behavior we built a Brewster Angle Microscope (BAM). BAM’s are inherently expensive due to their accuracy and precision. We built a fully functional BAM using Lego® Mindstorm® kits for the fraction of the price of a commercial BAM. And by utilizing the 10µm patented Lego® tolerance, comparable accuracy was attained. The BAM was mounted to a Langmuir-trough and will be used for laboratory experiments for optics and physical chemistry along with research on lung surfactant and on liquid crystals.

Titanium Trisulfide Monolayer: Theoretical Prediction Of A New Direct-Gap Semiconductor With High And Anisotropic Carrier Mobility, Jun Dai, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

A new two-dimensional (2D) layered material, namely, titanium trisulfide (TiS₃) monolayer, is predicted to possess novel electronic properties. Ab initio calculations show that the perfect TiS₃ monolayer is a direct-gap semiconductor with a bandgap of 1.02 eV, close to that of bulk silicon, and with high carrier mobility. More remarkably, the in-plane electron mobility of the 2D TiS₃ is highly anisotropic, amounting to about 10,000 cm² V⁻¹ s⁻¹ in the b direction, which is higher than that of the MoS₂ monolayer, whereas the hole mobility is about two orders of magnitude lower. …

Thermoelectric Properties Of Nano-Meso-Micro Β-Mno2 Powders As A Function Of Electrical Resistance: Experiment And Theory, Morgan Hedden

Senior Honors Projects, 2010-2019

In this work, the thermoelectric properties of Beta-MnO² powders as a function of electrical resistance are measured and compared to theoretical models. The discovery of a giant Seebeck coefficient by Song et al. in these powders rejuvenated interest in understanding the physical mechanism behind it. A simple pestle and mortar method was used to modify the MnO² powder sizes. We and the largest S coefficient, power factor, and thermal conductivity values were found to be S=-316 uV/K, (sigma)S² =5.8x10^-7 W/mK² and k=0.2096 W/(mK), all observed at a particle electrical resistance of R=9.8 Ohms. From these …

Aqueous Foam Stabilized By Tricephalic Amphiphilic Surfactants, Seth A. Heerschap

Senior Honors Projects, 2010-2019

Aqueous foams can be described as a close packing of gas bubbles stabilized by surface active molecules. Their complex and diverse properties make them attractive for many chemical and physical applications where foaming, emulsifying or coating processes are needed. The recent synthesis of multi-cephalic and multi-tailed amphiphilic molecules have reportedly enhanced their antibacterial activity in connection with tail length and nature of the head group.

This report covers the foamability of two triple head, double tail cationic surfactants (M-1,14,14, M-P,14,14) and a triple head single tail cationic surfactant (M-1,1,14) and compares them with commercially available single headed, single tailed anionic …

Ogden College Of Science & Engineering Newsletter (Summer 2015), Cheryl Stevens, Dean

Ogden College of Science & Engineering Publications

No abstract provided.

The Rise Of Carbon Nanoscience In South Carolina, Apparao M. Rao

Journal of the South Carolina Academy of Science

No abstract provided.

On The Influence Of Ionic Strength On Radium And Strontium Sorption To Sandy Loam Soils, Brian A. Powell, Todd Miller, Daniel I. Kaplan

Journal of the South Carolina Academy of Science

Models which can estimate environmental transport of radioactive contaminants in natural and engineered systems are required to 1) deploy effective remediation strategies for contaminated sites, 2) design waste repositories for future waste streams, and 3) ensure protection of human and environmental health in all cases. These models require accurate transport parameters in order to correctly predict how these contaminants will move in the subsurface. This work aimed to determine more accurately the distribution coefficients for radium and strontium sorption to Savannah River Site (SRS) soils. Radium and strontium sorption to the soils was found to be highly dependent upon ionic …

Effects Of Cannabidiol On Contractions And Calcium Signaling In Rat Ventricular Myocytes, Ramez M. Ali, Lina T. Al Kury, Keun Hang Susan Yang, Anwar Qureshi, Mohanraj Rajesh, Sehamuddin Galadari, Yaroslav M. Shuba, Frank Christopher Howarth, Murat Oz

All Works

© 2015 Elsevier Ltd. Cannabidiol (CBD), a major nonpsychotropic cannabinoid found in Cannabis plant, has been shown to influence cardiovascular functions under various physiological and pathological conditions. In the present study, the effects of CBD on contractility and electrophysiological properties of rat ventricular myocytes were investigated. Video edge detection was used to measure myocyte shortening. Intracellular Ca2+ was measured in cells loaded with the Ca2+ sensitive fluorescent indicator fura-2 AM. Whole-cell patch clamp was used to measure action potential and Ca2+ currents. Radioligand binding was employed to study pharmacological characteristics of CBD binding. CBD (1μM) caused a significant decrease in …

Volume 07, Rachel C. Lombardi, Ben Osterhout, Lindsay Graybill, Rebecca E. Dey, Skyler T. Carpenter, Emma Beckett, Jason Ware, Mollie Andrews, James Bates, Landon Cooper, Tiffani Jeffries, Maria Wheaton, Dallas Price, Laura Kahler, Sarah Charlton, Anna Bultrowicz, Emily Spittle, Erin Godwin, Eamon Brokenbrough

Incite: The Journal of Undergraduate Scholarship

Introduction from Interim Dean Dr. Jennifer Apperson

Spatial Analysis of Potential Risk Factors Associated with Addition of Atlantic Coast Pipeline Through Virginia by Rachel C. Lombardi

"Delicate Matters with No Speaking," "Hope and Nothing," "Mono Duality" by Ben Osterhout

"Connect" Graphic Design Senior Project by Lindsay Graybill

Phenolic Acids in Brassicaceae Plants: Ovipositional Stimulants or Deterrents for Cabbage White Butterfly, Pieris Rapae? by Rebecca E. Dey And Skyler T. Carpenter

"Abecedarian Cards" by Emma Beckett, Jason Ware, And Mollie Andrews

Helvetica: A Type Specimen Book by James Bates, Landon Cooper, Tiffani Jeffries, And Maria Wheaton

“Things Left Behind” by Dallas …