Physical Sciences and Mathematics Commons^™

Observing Reactive Events At The Aqueous Graphene Oxide Interface Using Deep Neural Network Potentials, Lukas Kim

Honors Theses

No abstract provided.

Mathematica Assessment Of Spatial Reasoning Development After Virtual Reality Collaboration, Arthur Odenheimer

Honors Theses

No abstract provided.

Microwave-Assisted Synthesis Of Quinoxaline Derivatives, Eric Horsting

Honors Theses

Quinoxaline and its derivatives have been studied extensively for their relevant biological activity and transition metal selectivity. These compounds are commonly used for their antimicrobial, antifungal, antiparasitic activity, and relevance in the treatment of metabolic diseases [6]. More recently, quinoxaline’s ability to inhibit gram-positive bacterial growth has been found especially in oxygen- containing compounds, yielding promising candidates to prevent cancerous tumor growth [5]. The breadth of quinoxaline makes it a valuable tool within the research community However, its synthesis requires complex solvents, extended reaction times, and often produces a low yield. By using a microwave-assisted synthesis, this novel methodology offers …

Expression And Purification Of Tag-Free Chlamydia Trachomatis Scc4 For Improved Nmr Structural Studies, Peter Howard

Honors Theses

No abstract provided.

Attempted Synthesis & Antibacterial Properties Of Apt-6k Against Ndm-1 K. Pneumoniae, Alec Bofetiado

Honors Theses

NDM-1 K. pneumoniae is a highly resistant bacterial organism that is capable of causing debilitating nosocomial infections in immunocompromised patients. Only "last-resort" antibiotics--such as colistin--work against this organism. Therefore, new antibiotics are needed to help fight against these types of infections. APT-6K is a novel compound that was demonstrated to be effective against MRSA with nanomolar concentrations in a prior study. Novel methods of APT-6K synthesis and its testing for antibiotic effects against NDM-1 K. pneumoniae were attempted in this research. APT-6K synthesis was unsuccessful. Commercially-prepared APT-6K also did not demonstrate growth inhibition against NDM-1 K. pneumoniae nor against a …

Electron-Positron Annihilation Lifetime Spectroscopy Of Mgo And Aluminum-Doped Mgo, Elise Liebow

Honors Theses

Radiation is a form of energy that can damage materials at an atomic level. This has implications for the mobility of radioactive waste through containment materials. We are characterizing atomic defects in materials by using Electron-Positron Annihilation Lifetime Spectroscopy (EPALS). When an electron and positron come into contact with each other, they annihilate and release two antiparallel 511-keV gamma rays. In a pristine crystalline sample, positrons can easily annihilate with electrons, but in a sample with vacancies/defects in the crystal structure, positrons take longer to annihilate. Therefore, the more vacancies in a sample, the longer the average lifetime of a …

Analyzing The Free Energy Of Ions Sampling A Voltage Gated Sodium Ion Channel, Isabel Varghese

Honors Theses

Voltage gated sodium ion channels are implicated in cardiac diseases, seizures, etc., and they play a role in maintaining ionic homeostasis in cells. Computational studies use prokaryotic model because they are simpler but function similarly to human voltage gated sodium ion channels. This study uses molecular dynamics (MD) to study three specific questions regarding voltage gated sodium ion channels of Magnetococcus marinus. The first question in this study is how the free energy of sodium diffusion compares to that of calcium ion diffusion. We were not able to find any physically significant information due to poor sampling and a lack …

Investigation Of N-Sulfonyliminium Ion Triggered Cyclizations For The Synthesis Of Piperidine Scaffolds, Kaitlyn Birkhoff

Honors Theses

In consideration of the on-going global pandemic, immediate access to Food and Drug Administration approved pharmaceutical medications and vaccines is a matter of utmost priority to our national healthcare system. One significant modality in managed care is the dispensation of prescription drugs for the prevention or treatment of illnesses and diseases. According to the Centers for Disease Control and Prevention, physicians order and provide over 2.9 billion prescriptions each year with analgesics, antihyperlipidemics, and dermatological agents being the most prescribed therapeutic classes. Within those classes exists a disparate variety of chemical structures that must be prepared on a metric ton …

Techniques For The Enantioselective Asymmetric Synthesis Of Benzyl Substituted Malonic Acid Esters, Madison Hansen

Honors Theses

A popular method for the enantioselective synthesis of substituted malonic half esters is hydrolysis via Pig Liver Esterase (PLE), however some substrates produce low enantiomeric excess, namely benzyl-substituted malonic esters. Presented here are alternative methods explored for this synthesis, the first being phase-transfer catalyzed hydrolysis via N-benzyl quaternary ammonium salts derived from cinchona alkaloids. The second method utilized chiral auxiliary directed benzylation with auxiliaries including menthol and oxazolidinones. Though unsuccessful, this research provided valuable groundwork in the investigation for the enantioselective asymmetric synthesis of benzyl-substituted malonic acid esters.

Keywords: Pig Liver Esterase, Enantioselectivity, Phase-Transfer Catalysis, Cinchona Alkaloids, Quaternary Ammonium …

A Theoretical Study Of Synchronous Proton Transfer In (Hf)N, (H2O) N, And (Hcl) N Where N = 3, 4, 5, Johnny Yang

Honors Theses

For (HF)_n, (H₂O)_n, and (HCl)_n (n = 3 − 5), we have rigorously characterized the structures for the minima and transition states for synchronous proton transfer (SPT) with the CCSD(T) method and aug-cc-pVTZ basis set. The electronic barrier heights (∆E^†) associated with these transition states have also been computed with the explicitly correlated CCSD(T)-F12 method and the aug-cc-pVQZ-F12 basis set (abbreviated aQZ-F12). (HCl)_n (n = 3 − 5) SPT transition states have not been previously identified to the best of our knowledge, and they have been found …

Initial Investigation Of Wildflower Honey Using Headspace Solid-Phase Microextraction Coupled With Gas Chromatography-Mass Spectrometry For Geographical Information, Tyra Countiss

Honors Theses

Honey has been used as a food, sugar substitute, and flavor enhancer forever. The uses for honey are extremely varied from food to medicine. It is widely touted that you can address seasonal allergies, especially those following a move, by eating local honey. For this to be true the composition of the local honey, including trapped pollen, would allow allergy symptoms to be eliminated. In this project, the volatile and semi-volatile aroma compounds in wild flower honey from several different locations were analyzed. Headspace solid phase microextraction (HS-SPME) coupled with gas chromatography-mass spectrometry (GC-MS) was used to help develop the …

One-Pot Synthesis Of Disubstituted Primary Amines From Nitriles Via Grignard Addition And Metal-Alcohol Reduction, Joshua Peltan

Honors Theses

The process of developing a working base case procedure for a novel one-pot-two-step synthesis of primary amines from Grignard reagents, nitriles, sodium metal or alkali metal loaded silica gel, and alcohol is described. Initial steps towards applying the process broadly are detailed. The process has the potential to be an affordable, convenient, safer, greener, and more accessible alternative to exiting methods of accomplishing the same transformation. The reaction scheme has been proven to provide yields and purity comparable to existing methods for certain pairs of substrates; however, its utility as a general-purpose method for transforming arbitrary pairs of Grignard reagent …

Determination Of Metals And Microplastics In Sediment From Oyster Reefs In The Mississippi Sound, Shelby Goza

Honors Theses

This research centers on the determination of metals (Cd, Pb, V, Cr, Mn, Fe, Co, Ni, Cu) and microplastics (MPs) in marine sediment from oyster reefs in the Mississippi Sound Estuary. Oysters (Crassostrea virginica) are a vital part of the Gulf Coast economy, but their population has dramatically declined in recent years due to multiple stressors, including oil spills and fluctuations in salinity from flooding. Increasingly frequent flooding events also introduce high loads of MPs and sediments containing heavy metals from the Mississippi River. These pollutants can have deleterious effects on oyster biology; however, they have not been adequately …

Applications Of Sodium Azide In The Synthesis Of Tetrazines And Hydrolysis Reactions, My Le

Honors Theses

The inverse electron demand Diels−Alder cycloadditions of heterocyclic azadienes have provided a robust methodology for synthesizing highly substituted and functionalized heterocycles. It is widely used in organic synthesis and the pharmaceutical industry in the divergent construction of screening libraries and bioorthogonal conjugation. Each heterocyclic azadiene was found to possess a unique reactivity toward different classes of dienophiles, display predictable modes of cycloaddition, and exhibit substantial substituent electronic effects impacting their intrinsic reactivity and cycloaddition regioselectivity. Synthesis of 1,2,4,5-tetrazine has been reported in the literature since the late 19th century, showing scientists' tremendous interest in its application.

Herein we attempt to …

Computational Investigation Of Stellar Cooling, Noble Gas Nucleation, And Organic Molecular Spectra, Jax Dallas

Honors Theses

Since the advent and optimization of the Hartree-Fock method, quantum chemistry has been utilized to investigate systems operating on timeframes and environments traditionally unavailable to bench-top chemistry. As computational methods have grown more robust and less time consuming, quantum chemistry has been utilized to investigate a range of fields, including the steadily growing discipline of computational astrochemistry. Through the lens of computational astrochemistry, chemistry that occurred billions of years ago can be explored with equal clarity to that which is currently happening in the cosmos. The work presented throughout this thesis is a series of investigations into different timeframes of …

Effects Of Halogen Bonding On 13c Nmr Shifts Of Various Tolan Species, Anthony Lybrand

Honors Theses

Halogen bonding is slowly becoming a more and more useful part of the world of chemistry and is beginning to be incorporated into various aspects of the chemical industry. This study’s purpose is to determine whether or not halogen bonding can cause any effect in the 13C NMR shifts. The specific purpose of this study is to determine whether these chemical shifts change when a Lewis Base is added to the dissolved sample. In order to do this, the tolan species (4-iodotolan and 4-chlorotolan) had to be synthesized. Once synthesized, the tolan species were analyzed via NMR. NMR data indicated …

Effects Of Crowding Agents On I-Motif Dna, Hayden Brines

Honors Theses

Deoxyribonucleic acid (DNA) is a well-known double stranded, helical, biological molecule. In addition to its more commonly known structure, DNA can also form more complicated structures like G-quadruplexes and i-motifs (iM). The iMs are formed by cytosine rich DNA and are a four stranded structure that is typically looped around itself. The iM formation is typically pH-dependent and is favored in more acidic conditions; the pKa value is approximately 6.5. This pKa value allows for potential in vivo formation, since the cells have a pH of approximately 7.3. Due to this, iMs are thought to be powerful, innovative molecules for …

End Group Modification Of Linear Dendritic Block Copolymers (Ldbcs), Chinwe Udemgba

Honors Theses

Linear dendritic block copolymers are amphiphilic molecules that consist of a dendritic hydrophilic portion and a linear hydrophobic portion. Its unique ability to self-assemble into spherical nanoaggregates while having the potential to uptake and transport both hydrophilic and hydrophobic drugs makes these polymers an item of interest in regard to the drug delivery field. The synthesis of polyamidoamine-polylactide linear dendritic block copolymers was designed to address the common issues in drug delivery systems, including problems in permeability, solubility, stability, specificity, and retention. Though this linear dendritic block copolymer has previously been synthesized in our lab with cationic amine surface functionalities, …

Isolating And Manipulating Microorganisms Using Ureolysis For Creating Extraterrestrial Microbial Biotechnology Systems, Nina M. Wendel

Honors Theses

The conversion of CO2 into valuable feedstocks, such as high energy sugars would create paradigm shifting technologies for applications on earth and for interplanetary exploration. Microbes and microbe consortia may be one way to accomplish this conversion. Approximately 70% of the Earth’s microorganisms live in the dark marine biosphere (DMB). The DMB, which covers more than two-thirds of the Earth, is known as the most isolated region of the Earth’s largest CO2 sink. Despite its role in reducing CO2 and its vast majority of microorganisms, only about 5% of the sea floor has been explored. Due to the limited knowledge …

Synthesis Of A Dd-Π-Aa Organic Dye For Dye-Sensitized Solar Cells, Hope Lovell

Honors Theses

This project investigates the synthesis of a DD-π-AA (dual donor/dual acceptor) organic dye as a potential sensitizer for dye-sensitized solar cells (DSCs). The design of this dye was based off previous research that found dual donor/dual acceptor dyes exhibited promising results when used in a DSC. The donor groups, acceptor groups, and π-bridge were chosen for their stability, ability to absorb in the near-infrared (NIR) region, and intramolecular charge transfer (ICT) abilities.

While many components of the dye were synthesized, the final stages of the synthetic scheme were not completed due to the loss of time from COVID-19. Had the …

A Conductivity Analysis Of A Newly Synthesized Poly(Ethylene Glycol) Methyl Ether Hydroxide Electrolyte, Sarah Marie Peterson

Honors Theses

This thesis investigates the synthesis and conductive properties of a Poly (ethylene glycol) methyl ether-based polymer electrolyte. The goal of the synthesis is to enhance the hydroxide ion conduction properties of the polymer with its cationic groups attached. The MePEG backbone contained seven ethylene glycol groups and was modified to substitute the hydroxide group in the MePEG with trimethylamine. In addition, the bromide added in the synthesis was exchanged for hydroxide ions to allow for the transportation of hydroxide ions in polymeric electrolytes that can be used in Anion Exchange Membrane Fuel Cells. The newly synthesized polymer was compared to …

Development Of Nucleic Acid Aptamers To Inhibit Bacterial Efflux Pumps, Emilie A. Moses

Honors Theses

Multidrug resistance in bacteria, defined as the ability of a bacterial strain to resist the killing effects of more than one antibiotic, represents a major threat to global healthcare. Every year in the United States, two million people are infected with a multidrug resistant strain of bacteria. According to the Center for Disease Control (CDC), out of those two million people, about 35,000 will die from their infection. Thus, these multidrug resistant diseases are considered by the CDC to be the most dangerous diseases in the world. While multidrug resistance can occur through several different mechanisms, a major contributor to …

Molecular Dynamic Simulation Of The Complex Folding Patterns Of Apolipoprotein A1 In Various Concentrations Of Potassium Chloride, Hannah Holmberg

Honors Theses

Apopliprotein or ApoA-1 is a complex lipoprotein that functions in the removal of cholesterol from the blood, removing cholesterol from the area around white blood cells and promoting the excretion of lipids through the lymphatic system. Previous research has found that ApoA-1 shows both folded and unfolded conformations depending on the concentration of NaCl in solution in the water around it. The protein was studied using molecular dynamics simulations. Once this state of equilibrium was reached, various structural properties of the protein were measured including the radius of gyration and the radial distribution function. The goal of the project was …

Synthesis, Characterization, And Reactivity Of Organometallic Complexes For Catalytic Carbon-Hydrogen Bond Activation, Sophia Neglia

Honors Theses

Styrene can be produced directly from benzene and ethylene through an atom economical oxidative hydroarylation process. In this process, an electrophilic homogeneous transition metal catalyst activates the C-H bond in benzene. I propose to explore this reaction in two fronts: 1) the synthesis of electron-poor trans-spanning bidentate pyridine ligands and 2) the computational study of pyridine-functionalized bidentate diimines. The trans-spanning ligand will utilize either a Ru(II) or Co(III) metallohinge with cis-coordinated 2-ethynylpyridine ligands. The complex [(p-cym)Ru(PMe3)(C2-2-py)2] (1) where (p-cym = para-cymene and C2-2-py = 2-ethynylpyridine) can be prepared from (p-cym)Ru(PMe3)(Cl)2 and HC2-2-py in the presence of lithium bis(trimethylsilyl)amide (LiHMDS). Complex …

Isolated Point Discharges Into Coastal Swashes As Nutrient Sources To Coastal Waters, Mary E. Olsen

Honors Theses

Coastal water quality in the Grand Strand of South Carolina is directly influenced by human activities. Nutrient-rich runoff, stemming from numerous anthropogenic sources, finds its way into coastal waters through freshwater inputs often through tidal creeks, termed swashes. In order to better describe the amount of nutrient inputs into Singleton Swash and White Point Swash, we examine anthropogenic runoff from isolated identifiable point discharges and their nutrient concentrations. We report concentrations of dissolved inorganic nitrogen (DIN, as the sum of nitrate, nitrite and ammonium) and phosphate in discharge and creek water. We hypothesize that nutrient concentrations of isolated, minor point …

Understanding Shear Thinning Using Brownian Dynamics Simulation, Mackenzie Nicole Wall

Honors Theses

In this work, we study the changes in structure during the shear thinning regime using Brownian Dynamics with a simple steady-state shear flow of binary charged colloidal suspension. Previous research has analyzed the viscosity, radial distribution, elasticity and plasticity of materials with rheo-SANS experimentation; however, less research has been conducted to replicate the experiment through computer simulations. With Brownian Dynamic Simulation, this study was able to reproduce the results obtained in a recent rheo-SANS experiment and it also explored the viscosity, radial distribution, elastic and plastic behavior of a system under different parameters. The comparison of simulated data with experimental …

The Effect Of The Apolipoprotein A1 (Apoa1): The Stability And Folding In Potassium Chloride Environment, Alexandra Paladian

Honors Theses

Healthy levels of potassium chloride (KCl) can significantly affect the workings of the cholesterol level of the human body and how they pertain to an individual person. The search for a better salt additive for the human diet can provide a better option for people who experience high cholesterol levels and heart disease. The study focuses on the experimental design of the Molecular Dynamic (MD) simulation of the Apolipoprotein A1 (APOA1) in the potassium ion solution environment to determine the stability and folding of the protein. The study also compares its data to the previous experimental design of chloride ions …

Lc-Ms/Ms Method Development And Analysis Of Tricyclic Antidepressants In Human Plasma, Shahbaz Gul

Honors Theses

Depression has become one of the most prominent problems in society, disrupting both personal and social lives. Tricyclic antidepressants (TCAs) were first developed in the 1950’s and became some of the leading anti-depressant medications on the market later that decade. Today, newer anti-depressants have risen to the forefront, being safer and having a lower side-effect probability. Nonetheless, TCAs continue to be prescribed for severe depression, especially in cases where the newer anti-depressants have failed. However, TCAs are still highly potent, the toxicity associated with these compounds cannot be ignored. They have considerable cardiovascular and neurological toxicity, and in the event …

Spectroscopic Analysis Of Potential Astromolecules Via Quantum Chemical Quartic Force Fields, Mason Gardner

Honors Theses

Astrochemistry has been substantially aided by computational techniques, particularly through the use of Quartic Force Field (QFF) analysis. Several methods have proven useful at correlating computed spectroscopic data with experimental observations. The F12-TZ QFF correlated well with experimental data for silicon oxide compounds, particularly those potentially involved in development from rocky bodies to planetary masses [27]. Compared to argon matrix experimental data, the vibrational frequencies for the molecules SiO2, SiO3, Si2O3, and Si2O4 become less accurate as the complexity of the molecules increases but should still be predictive of infrared characteristics of silicon oxides as they form clusters in space …

Determination Of Metals In Whey And Vegan Protein Supplements Using Inductively Coupled Plasma Mass Spectrometry, Megan Lofaso

Honors Theses

Driven by a demand for health and wellness products worldwide, the dietary supplement industry continues to expand with an economic impact >$100 billion in the USA alone. However, the industry is plagued by a lack of regulation and incidents of contamination, including with toxic heavy metals that can put consumers at potential risk. In this study, eight trace elements (Cd, Pb, Fe, Co, Mn, V, Cu, and Cr), including heavy metals (Cd and Pb), were determined in whey and vegan protein powder by inductively coupled plasma mass spectrometry (ICP-MS) after microwave-assisted digestion using nitric acid and hydrogen peroxide. Samples were …