Chemistry Commons^™

Solvation Thermodynamic Mapping In Computer Aided Drug Design, Steven Ramsey

All Dissertations, Theses, and Capstone Projects

The displacement of water from surfaces upon biomolecular recognition and association makes a significant contribution to the free energy changes of these processes. We therefore posit that accurate characterization of local structural and thermodynamic molecular water properties can improve computational model accuracy and predictivity of recognition and association processes. In this thesis, we discuss Solvation Thermodynamic Mapping (STM) methods that we have developed using inhomogeneous fluid solvation theory (IST) to better characterize active site water structural and thermodynamic properties on protein surfaces and the open source tools that we have developed, GIST-CPPTRAJ and SSTMap, which implement these methods which we ...

The Effect Of Vinegar And Tap Water On The Release Of Nickel In Grade 304 Stainless Steel Cups, Caroline Quan

Journal of the South Carolina Academy of Science

Consumption of nickel rich liquids and foods pose a risk to human health, possibly causing reactions such as dermatitis. This study examines the amount of nickel that leaches out of grade 304 stainless steel cups with respect to time. The hypothesis of this experiment is that if given enough time, the liquids will react to the nickel in the stainless steel cups, and then nickel will leach out into the cup’s contents. The null hypothesis being that if the cups, since they are not given enough time and/or do not react to the nickel in the stainless steel ...

Effect Of Dissolved Salts On The Physiochemical Properties Of Deep Eutectic Solvents, Eleanor Haeska, Megan Radtke

The Journal of Undergraduate Research

Green chemistry seeks to make chemical procedures safer, improve reaction efficiency, and utilize environmentally safe reagents. Deep eutectic solvents (DES) have recently become of great interest due to their eco-friendly nature and functionality as solvent for various chemical processes. One key characteristic of DES is their conductive nature and depressed melting point. This project sought to determine the effect of the addition of aqueous solutions of halides on the conductivity of two selected types of DES. Also assessed were the polarity and viscosity of the DES. It can be concluded that aqueous halides had no measureable effect on the conductivity ...

Increased Perchlorate In The Environment Following The 1600 C.E. Huaynaputina Volcanic Eruption, Joseph Gibson, Amanda Shea

The Journal of Undergraduate Research

Perchlorate is an environmental contaminant that can have adverse health effects on humans. Although our knowledge about how natural perchlorate is formed is very limited, volcanic eruptions are believed to play an important role. An ice core obtained from Summit Station, Greenland was used to study the effects of the Huaynaputina eruption on the amount of perchlorate in the environment. The section of ice core sampled was determined to span the years 1594 through 1610. The results indicate that the Huaynaputina eruption caused a temporary but significant increase in the amount of perchlorate in the atmosphere.

Atomic Force Microscopy Tip-Enhanced Laser Ablation, Fan Cao

LSU Doctoral Dissertations

In the present work, an apertureless atomic force microscope (AFM) tip-enhanced laser ablation (TELA) system was developed and investigated. An AFM was coupled to an optical parametric oscillator (OPO) wavelength tunable laser for sample ablation with a submicron sampling size. The AFM was used to image the surface and hold the AFM tip 10 nm above the sample surface. The AFM tip is coated with a layer of gold with a thickness of 35 nm. The incident laser wavelength was tuned in the visible and near-infrared (IR) region and focused on the AFM tip. With the tip-enhancement effect, ablation craters ...

Palladium Complexes Bearing Κ²-N,N And Κ³-N,N,O Pendant Amine Bis(Phenolate) Ligands, Brendan J. Graziano, Eric M. Collins, Nathaniel C. Mccutcheon, Claire L. Griffith, Nicole M. Braunscheidel, Trilisa M. Perrine, Bradley M. Wile

Chemistry Faculty Scholarship

The synthesis and characterization of ten new palladium(II) amine bis(phenolate) complexes is reported. Solution and single-crystal X-ray diffraction studies reveal the presence of both κ²-N,N and κ³-N,N,O binding modes in these square planar complexes. For complexes with sterically less demanding phenolate donors, addition of external acidic or basic reagents allows for the selective masking of a coordination site at Pd. Complexes bearing bulky cumyl substituents on phenolate donors exhibited unusual ¹H NMR spectroscopic features that are consistent with an anagostic interaction with the palladium center. Computational analysis at the ωB97X-D ...

Inhibition Of Hsv-1 Binding By Egcg-Stearate, Valerie Paschalis

Theses, Dissertations and Culminating Projects

Herpes simplex virus type 1 (HSV-1) is the causative agent of oral herpes, and is able to establish lifelong latent infection along with painful, recurring symptoms. Epigallocatechin-3- gallate (EGCG) is the most abundant polyphenol derived from green tea (Camellia sinensis), whose anti-inflammatory, antioxidant, anti-cancer, and antiviral properties have been widely studied. Although EGCG is not chemically stable and has poor hydrophobicity, lipophilic derivatives of EGCG have shown increased stability as well as increased antiviral efficacy against HSV. Previous studies have demonstrated that EGCG stearate (EGCG-S), a derivative of EGCG esterified at the 4’ position with stearic acid, is able to ...

Effects Of Harvest Time On The Aroma Of White Wines Made From Cold-Hardy Brianna And Frontenac Gris Grapes Using Headspace Solid-Phase Microextraction And Gas Chromatography-Mass Spectrometry-Olfactometry, Somchai Rice, Madina Tursumbayeva, Matthew Clark, David Greenlee, Murlidhar Dharmadhikari, Anne Fennell, Jacek A. Koziel

Agricultural and Biosystems Engineering Publications

The Midwest wine industry has shown a marked increase in growers, hectares planted, wineries, and wine production. This growth coincides with the release of cold-hardy cultivars such as Brianna and Frontenac gris, in 2001 and 2003, respectively. These white grape varieties account for one-third of the total area grown in the state of Iowa. It is generally accepted that the wine aroma profile plays a crucial role in developing a local, sustainable brand. However, the identity of Brianna/Frontenac Gris-based wine aromas and their link to the grape berry chemistry at harvest is unknown. This study aims to preliminarily characterize ...

Crystallographically Determined Etching And Its Relevance To The Metal-Assisted Catalytic Etching (Mace) Of Silicon Powders, Kurt W. Kolasinski, Bret A. Unger, Alexis T. Ernst, Mark Aindow

Chemistry

Metal-assisted catalytic etching (MACE) using Ag nanoparticles as catalysts and H2O2 as oxidant has been performed on single-crystal Si wafers, single-crystal electronics grade Si powders, and polycrystalline metallurgical grade Si powders. The temperature dependence of the etch kinetics has been measured over the range 5–37◦C. Etching is found to proceed preferentially in a h001i direction with an activation energy of ∼0.4 eV on substrates with (001), (110), and (111) orientations. A quantitative model to explain the preference for etching in the h001i direction is developed and found to be consistent with the measured activation energies. Etching of ...

Call For Abstracts - Resrb 2019, July 8-9, Wrocław, Poland, Wojciech M. Budzianowski

Wojciech Budzianowski

No abstract provided.

Table Of Contents

Journal of the South Carolina Academy of Science

No abstract provided.

Controls On Phosphorus Export From An Agricultural Watershed: Amsden Brook, Fort Fairfield, Maine Usa., Gregory J. Mcdonald

Electronic Theses and Dissertations

This study explores the sources and mechanisms of phosphorus (P) mobilization during base flow within the Amsden Brook watershed, Fort Fairfield, Maine, USA. Amsden Brook is an agriculturally dominated watershed drained by a spring-fed and perennial first- to second-order stream. We characterized the P concentrations within the watershed to investigate connections between soils, stream sediment, surface water, and groundwater. Waters were monitored monthly during the 2017 snow-free period for temperature, pH, dissolved oxygen, conductivity, soluble reactive P (SRP), total P, strong acid anions, strong base cations, dissolved organic carbon (DOC), Al, Fe, and Mn. Phosphorus speciation within soils and sediment ...

Side Chain Modifications To Improve Peptide Structure–Activity Relations, Neelam Lahankar

Seton Hall University Dissertations and Theses (ETDs)

While natural peptides, are ideal starting points for peptide-based drug design and development, they suffer from high conformational instability, which results in susceptibility to proteolytic degradation and poor bioavailability. Peptidomimetics in recent years has helped circumvent these shortcomings by improving the pharmacological properties of polypeptides. Peptidomimetics contain essential elements (pharmacophores) that mimic a natural peptide or protein in 3D space and retain the ability to interact with the biological target producing the same biological effect. In contrast, they offer conformationally restricted structures, potentially minimizing cross-target interactions, which leads to better transport properties through biologic membranes and resistance to immune responses ...

Inequality, Rubber, And Thermodynamics In Indonesia, Ernest M. Oleksy

The Downtown Review

Intersectionality has led the charge in ensuring that workplace justice is assured to all people, irrespective of their identities. While intersectionality is a useful theory for explaining inequality, what must not be understated is the contributions that postcolonialism and the blue-collar working identity can have on harsh working conditions. Particularly, miners in Indonesia have had to work in very hostile environments where they are at-risk for sulfur poisoning as they mine for materials to vulcanize rubber. This article serves two purposes. The first is to call attention to how place can help explain the differential experiences of miners in the ...

The Chemical Causes And Social Effects Of Acid Rain, Ernest M. Oleksy

The Downtown Review

While global warming tends to dominate the collective conscious for environmentalism of academics and the public alike, many other physical phenomena bear serious implications for humanity's future. One such phenomenon, acid rain, has been under-reported considering how damaging it is to the ecosystem and how much politicking is involved when determining how to address it. This article serves two purposes. The first is to inform readers of the basic chemical processes underlying acid rain and why it is damaging to organisms. The second is to inform readers of how acid rain has been portrayed by other publications, like the ...

Copper Grafted Titanium Dioxide In Hydrogels For Photocatalysts, Salem Amsaaed

Electronic Theses & Dissertations Collection for Atlanta University & Clark Atlanta University

This study are based on the premise that the incorporation of metal ions into nano titania-PHEMA [poly (2-hydroxyethyl methacrylate)] hydrogels would enhance the desirable properties in the photodecomposition of pollutants. The investigation are centered in the use of Cu(II) as metal ion of interest. The development of TiO₂-PHEMA-Cu hydrogels was conducted, and the characterization of the materials by FT-IR, XRD and fluorescence was performed. The absorption of copper(II) from the solution was monitored by UV-Vis. The FT-IR are found too, be the most effective tool too, analyze the interaction of Cu(II) with PHEMA in the ...

Detection And Melting Of Surface-Bound Dna Using A Purely Electrochemical Approach, Denny Ho

Master's Theses

In this thesis, we demonstrate an electrochemical approach for monitoring the electric-field induced melting of surface-bound double-stranded DNA. The electrochemical routine involves repeated chronoamperometry pulses to melt the duplex and square wave voltammetry to monitor the extent of melting. We utilize a scanning potential and constant potential technique to generate melting curves and access the stability and kinetics of the DNA duplexes. Our method uses a mixed monolayer of thiol-modified DNA oligomers and mercaptohexanol on gold electrodes, are subsequently incubated with target DNA covalently modified with electroactive methylene blue. Under room temperature, 10 mM Tris, and optimized electrochemical parameters, DNA ...

The Investigation Of The Chlorine Initiated Oxidation Of 2-Phenylethanol And Stability Of Superalkali Lithium Substituted Silyls., Adam Otten

Master's Theses

This thesis investigates the combustion potential of 2-phenylethanol and the superalkali properties of small lithium substituted silicon compounds. All combustion experiments were performed at the Advanced Light Source of Lawrence Berkeley National Laboratory at the Chemical Dynamics Beamline 9.0.2. The chlorine initiated oxidation of 2PE was investigated at 298 and 550 K using a multiplex photoionization mass spectrometer, coupled with the tunable vacuum ultraviolet radiation. Reaction products were identified using kinetic time traces and photoionization spectra.

Additionally, the stability of small superalkali silicon-lithium compounds has also been investigated. All structures and energetics were calculated using the CBS-QB3 composite ...

Heat And Work, The First Law Of Thermodynamics From The Boltzmann Pov, Carl W. David

Chemistry Education Materials

The First Law of Thermodynamics is discussed in terms of the Boltzmann distribution.

Corrosion Dynamics Of Carbon Steel In Used Fuel Container Environments, Dan Guo

Electronic Thesis and Dissertation Repository

The current Canadian used nuclear fuel container (UFC) design uses a pressure‑grade carbon steel (CS) vessel with its outer surface coated with a thin layer of copper. One concern regarding the structural integrity of the UFC design is the potential internal corrosion of the CS vessel. Moisture trapped inside a UFC could condense within the gap between the hemispherical head and the cylindrical body of the vessel. The internal UFC environment will be exposed to a continuous flux of ionizing radiation arising from the decay of radionuclides trapped in the used UO₂ fuel matrix.

This thesis research project ...