Chemistry Commons^™

Zeolitic Imidazolate Framework-8 Encapsulated With Mo-Based Polyoxometalates As Surfaces With Antibacterial Activity Against Escherichia Coli, Mariam M. Abdelkhalek, Aya M. Mohamed, Rehab Z. Abdallah, Ghada E. Khedr, Rania Siam, Nageh K. Allam

Faculty Journal Articles

Bacterial infections represent a major global health concern, causing millions of deaths and a significant economic burden. The development of antibacterial nanoporous surfaces with potential mechano-bactericidal effects can revolutionize infection control practices. In this study, a hybrid material of zeolitic imidazolate framework-8 (ZIF-8) doped with phosphomolybdic acid (PMA) was synthesized and characterized by field emission scanning electron microscopy (FESEM), energy-dispersive X-ray spectroscopy (EDS), X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), and N2 sorption isotherms. PMA@ZIF-8 performance as an antibacterial agent against E. coli was superior to that of its individual constituents, suggesting a synergistic effect of PMA and ZIF-8. The …

Outlining The Hidden Curriculum: Perspectives On Successfully Navigating Scientific Conferences, Eduardo J. Caro-Diaz, Marcy J. Balunas, Lesley Ann Giddings, Sandra Loesgen, Brian T. Murphy, C. Benjamin Naman, Christine E. Salomon, Kevin J. Tidgewell, Jaclyn M. Winter

Chemistry: Faculty Publications

Scientific conferences and meetings are valuable opportunities for researchers to network, communicate, and develop knowledge. For early career scientists, conferences can also be intimidating, confusing, and overwhelming, especially without having adequate preparation or experience. In this Perspective, we provide advice based on previous experiences navigating scientific meetings and conferences. These guidelines outline parts of the hidden curriculum around preparing for and attending meetings, navigating conference sessions, networking with other scientists, and participating in social activities while upholding a recommended code of conduct.

Incorporating Solvent Effects In Dft: Insights From Cation Exchange In Faujasites, An T. Ta, Ayoub Daouli, R. Seaton Ullberg, Eric Fonseca, Vanessa Proust, Agnès Grandjean, Richard G. Hennig, Hans Conrad Zur Loye, Michael Badawi, Simon R. Phillpot

Faculty Publications

Zeolites are versatile materials renowned for their extra-framework cation exchange capabilities, with applications spanning diverse fields, including nuclear waste treatment. While detailed experimental characterization offers valuable insight, density functional theory (DFT) proves particularly adept at investigating ion exchange in zeolites, owing to its atomic and electronic resolution. However, the prevalent occurrence of zeolitic ion exchange in aqueous environments poses a challenge to conventional DFT modeling, traditionally conducted in a vacuum. This study seeks to enhance zeolite modeling by systematically evaluating predictive differences across varying degrees of aqueous solvent inclusion. Specifically focusing on monovalent cation exchange in Na-X zeolites, we explore …

Investigation Of Lignin Solubilization Using Quantum Chemical Calculations In Constrained Media, Leo Sanzone

Arts & Sciences Undergraduate Showcase

Lignin is a common, yet complex polymer found in a majority of vascular plants. The polymer can easily be functionalized, and it is a readily available and renewable source of carbon-based material without a petrol source. There are various methods to allow for the dissolution of lignin, one of which involves the use of H₂O and CO₂ in supercritical conditions. This particular solution bends the normal solvation rules and allows for multiple instances of H-bonding interactions.

By using Density Functional theory, this study aims to identify the molecular interactions of guaiacol (the most basic fragment of lignin) …

Outlining The Hidden Curriculum: Perspectives On Successfully Navigating Scientific Conferences, Eduardo J. Caro-Diaz, Marcy J. Balunas, Lesley Ann Giddings, Sandra Loesgen, Brian T. Murphy, C. Benjamin Naman, Christine E. Salomon, Kevin J. Tidgewell, Jaclyn M. Winter

Chemistry: Faculty Publications

Scientific conferences and meetings are valuable opportunities for researchers to network, communicate, and develop knowledge. For early career scientists, conferences can also be intimidating, confusing, and overwhelming, especially without having adequate preparation or experience. In this Perspective, we provide advice based on previous experiences navigating scientific meetings and conferences. These guidelines outline parts of the hidden curriculum around preparing for and attending meetings, navigating conference sessions, networking with other scientists, and participating in social activities while upholding a recommended code of conduct.

Peace With Painful Memories, Mona Muzammil, Muzammil Arshad, Washain Muzammil

School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)

This Book helps you identify and heal from childhood emotional neglect so you can be more connected and emotionally present in your life.

Do you sometimes feel like you’re just going through the motions in life? Do you often act like you’re fine when you secretly feel lonely and disconnected? Perhaps you have a good life and yet somehow, it’s not enough to make you happy. Or perhaps you drink too much, eat too much, or risk too much to feel something good. If so, you are not alone and you may be suffering from emotional neglect.

Are you one …

Anodic Cyclizations To Form Alkaloid Ring Systems And The Role Of The Second Oxidation Step, Zachary Tyler Medcalf

Arts & Sciences Graduate Student Theses and Dissertations

In chapter 1 we will explore the essential background on electrochemistry and anodic cyclization reactions, laying the foundation for understanding the subsequent chapters. In chapter 2, we will explore the mechanistic model established for anodic olefin coupling reactions and the importance of the second oxidation step in the success of these reactions. We showed how a fast second oxidation step can be used to push an anodic cyclization down a kinetic pathway. We will also explore how this step impacts the generation of product in photoelectron-transfer initiated radical cation reactions. It is evident that a fast second oxidation step alone …

Enabling More Efficient Solar Thermal Energy Production And Storage, Allan Wilson

Poster Presentations

Concentrated Solar Power (CSP) stores & transfers energy using a Thermal Energy Storage Fluid (EIA AEO 2022)

Formation Of Diazirine Functionality For Propellant Applications, Abby Mock

Poster Presentations

Overall, this research focuses on a cost-effective approach which minimizes synthetic overhead when assembling compounds with diazirine functionality. The goals are to prevent the surplus use of ammonia in the formation of the diaziridines and use electrochemistry to perform the oxidation of diaziridines. In addition, this project will evaluate the efficiency of different diazirine molecules as propellants.

The Effects Of Free Volume And Processing On The Development Of Gas Separation Membranes, Jacob Schekman

Dissertations

Structure, thermal, mechanical, gas transport, and free volume properties of thiol-ene based systems are investigated and discussed. In the pursuit of generating low energy-cost polymer membranes for gas separation, it became apparent that UV-curing of thiol-ene materials presented several routes toward achieving this goal. Network structure plays a vital role in determining the gas transport properties of membrane materials. UV photopolymerization techniques provide a means to rapidly vitrify network morphologies which can be tuned depending on choice of monomer. Thiol-ene monomers offer a broad range of precursor materials from which to choose for the design of functional membrane materials.

Chapter …

Synthesis Of Poly-N-Methylated Peptides Against Malaria, Kaitlyn Watson

Theses & Dissertations

Malaria, a life-threatening global health concern, is primarily targeted by mainstream treatments such as artemisinin-based combination therapies, focusing on the blood stage of the disease. Primaquine, one of the few drugs active against the liver stage, faces challenges with reports of resistance in Plasmodium vivax strains and relapsing infections. With the scarcity of liver-stage-targeting drugs and increasing cases of drug-resistant malaria, the World Health Organization emphasizes the urgent need for novel therapeutic agents. Marine organisms are a rich source of new bioactive compounds, and extracts from the Antarctic Sea sponge Inflatella coelosphaeroides revealed new N-methylated peptides exhibiting promising antimalarial activity, …

Enabling High-Rate Thermoplastic Composite Manufacturing Through Structure-Processing-Property Relationships Of Polyphenylene Sulfide, Lina Ghanbari

Dissertations

In this dissertation, relationships between polyphenylene sulfide (PPS) chain structure and melt processing parameters are linked to thermoplastic composite (TPC) properties and mechanical performance. Deviations from linear PPS structure and the formation of branching/crosslinked moieties upon exposure to TPC manufacturing steps presents an opportunity to systematically uncover the interdependencies of melt-state thermal history on polymer rheology, crystallization, crystal structure, and translate these properties to the continuum level. This work first explores unreinforced PPS and how the formation of non-linear chain architectures yield altered rheological states when held at melt processing temperatures. These hindered chains exhibit unconventional crystallization behavior and non-uniform …

Development Of An Enhanced Sampling Workflow To Accelerate Molecular Docking With Sparse Biophysical Information, Zachary Stichter

Masters Theses & Specialist Projects

Rapid docking of flexible biological macromolecules remains a significant open challenge in protein structure determination. While rigid docking is relatively simple with toolkits such as TagDock, a key obstacle to rapid flexible docking is the complexity and roughness of the free energy surface associated with protein conformational motion (often termed the many-minima problem), meaning conventional molecular dynamics methods do not effectively sample protein conformations near the interaction complex in accessible timescales. Methods such as metadynamics and replica exchange molecular dynamics exist to ameliorate this obstacle, yet these methods use nonphysical biases or random swaps to enhance sampling. In contrast, high …

A Chemical And Historical Analysis Of Beer: Discovering Brewing Styles And Beer Stages, Alexander Taylor '24

Honor Scholar Theses

This interdisciplinary project is designed to explore both the compositional qualities of beer during the brewing process and its impact on society from a cultural, economic, and social viewpoint. Comparing various styles of beer against each other in a historical, societal, and chemical lens allows for a deeper understanding of what creates a beer’s identity, and what makes it different from other styles. Here we analyzed two different styles of beer, a bock lager and a saison ale, in order to determine their chemical composition through their developmental stages to their final product. Based on previously published research and extended …

Learning, Optimizing, And Simulating Fermions With Quantum Computers, Andrew Zhao

Physics & Astronomy ETDs

Fermions are fundamental particles which obey seemingly bizarre quantum-mechanical principles, yet constitute all the ordinary matter that we inhabit. As such, their study is heavily motivated from both fundamental and practical incentives. In this dissertation, we will explore how the tools of quantum information and computation can assist us on both of these fronts. We primarily do so through the task of partial state learning: tomographic protocols for acquiring a reduced, but sufficient, classical description of a quantum system. Developing fast methods for partial tomography addresses a critical bottleneck in quantum simulation algorithms, which is a particularly pressing issue for …

Development Of Chiral Lewis Base Catalysts For Chlorosilane-Mediated Asymmetric C-C Bond Formations, Changgong Xu

Theses and Dissertations

The chiral hydrazine is a crucial structural motif that serves as pivotal structural elements in numerous natural products and biologically significant molecules. We are particularly interested in the catalytic asymmetric reduction of hydrazones, as well as the catalytic asymmetric propargylation and allenylation of hydrazones, because they provide direct pathways to these enantio-enriched chiral building blocks. In this work, we will explore the potential of two different categories of chiral Lewis base catalysts in the said transformations.

Developed by another student in our group, axial-chiral 3,3’-triazolyl biisoquinoline N,N’-dioxides derived catalysts are tested and demonstrated its capability in activating various hydrazone …

Tpm^Ph Derivative Of Tungsten; Hydrogen-Bonding In 7-Coordinate Cation Complex, Olivia Ryon Simcox

Undergraduate Honors Thesis Collection

Tpm^Ph, or tris(3-phenylpyrazolyl)methane reacts with tungsten hexacarbonyl to form the ligand-metal complex tris(3-phenylpyrazolyl)methane tungsten tricarbonyl, or Tpm^PhW(CO)3. The further complexes of Tpm^PhW(CO)3 and Tpm^PhMo(CO)3 are not known. This project aims to explore how the addition of a phenyl substituent to the pyrazole ring on Tpm impacts the synthesis of [Tpm^PhW(CO)3I]+X– and [Tpm^PhW(CO)3H]+X–. The inclusion of this phenyl substituent may impact the possible hydrogen bonding of then hydrogen contained in the carbon-hydrogen bond. This work aims to explore the extent of hydrogen-bonding of the carbon-hydrogen bond of the Tpm^Ph ligand in cationic metal complexes.

Using Ion Mobility Mass Spectrometry In Conjuction With Derivatization Methods To Enhance The Separation Of Different Steroid Isomers, Shadrack Lucas

All Theses

One of the major problems facing analytical chemistry challenge is the isomers separation, due to their closely related molecular structures and physicochemical properties. Therefore, in this thesis, we have performed the separation of steroid isomers through the use of ion mobility mass spectrometry, using various chemical approaches. Ion mobility is an effective high-resolution separation techniques that utilizes the mobility of ions in the gas-phase environment. A useful tool for isomeric analysis due to the ability to separate different isomeric classes of steroids according to their varied collision cross-sections, which is achieved by taking advantage of differences in ion mobility.

Moreover, …

Analysis Of Additively Manufactured Inconel 718 Combustion Behavior In Promoted Oxygen Environments, Dominic George Dieguez

Open Access Theses & Dissertations

Promoted combustion testing is a vital tool for engineers to establish the combustion and flammability characteristics of materials (metallic or otherwise) in oxygen enriched environments. Historically, much of the established data for metallic promoted combustion has been with regards to materials in their cast and wrought forms. However, with the emergence of additive manufacturing as a preferred method of fabrication, the need exists to evaluate how metals in that form behave. Recent testing has demonstrated that even if a metal or alloy is nominally the same with regards to chemistry, flammability between samples in the wrought form can differ significantly …

A Copper-Selective Sensor And Its Inhibition Of Copper-Amyloid Beta Aggregation, Ngoc Kim Nguyen, Bella Poduska, Mia Franks, Manoranjan Bera, Ian Maccormack, Guoxing Lin, Alexander P. Petroff, Samir Das, Arundhati Nag

Chemistry

Copper is an essential trace metal for biological processes in humans and animals. A low level of copper detection at physiological pH using fluorescent probes is very important for in vitro applications, such as the detection of copper in water or urine, and in vivo applications, such as tracking the dynamic copper concentrations inside cells. Copper homeostasis is disrupted in neurological diseases like Alzheimer’s disease, and copper forms aggregates with amyloid beta (Ab42) peptide, resulting in senile plaques in Alzheimer’s brains. Therefore, a selective copper detector probe that can detect amyloid beta peptide-copper aggregates and decrease the aggregate size has …

Optimization Of Xrf Experimental Protocol For Bruker Picofox, Tyler Ashcraft

Undergraduate Honors Theses

The research performed was to improve the precision and accuracy of sample measurements made with the Bruker Picofox X-ray fluorescence spectrometer. The initial method of sample preparation using a 10 μL drop spotted onto an acrylic plate and then drying in an oven at 80˚C produced inconsistent results even when processing replicates or the same sample multiples times. Multiple experiments were conducted to determine the effects of different sample preparation conditions on the resulting accuracy. The conditions tested were drop size, plate composition, and drying temperature. For each experiment an internal standard (gallium) was used at concentrations similar to that …

Determining The Time Since Deposition Of Bloodstains Based On Vibrational Spectroscopy For Forensic Purposes, Alexis Renee Weber

Legacy Theses & Dissertations (2009 - 2024)

At the scene of violent crimes, bloodstain evidence is one of the most frequently found and valuable types of evidence. Blood traces discovered at crime scenes can provide crucial information to an investigation. By obtaining a DNA profile from the bloodstain, the profile can be used to link someone to a crime scene, which can corroborate or dispute a witness's statement. However, the current analysis of bloodstains is still not able to answer a key question for investigators: how much time has passed since the criminal event occurred? In addition, an equally important aspect of crime reconstruction is the ability …

Exploring Nucleic Acid Modifications For Rna-Based Therapeutics: Insights From Molecular Dynamics Simulations, Samantha Biaesch

Legacy Theses & Dissertations (2009 - 2024)

Nucleic acid modifications are pivotal in biological processes due to their multifaceted roles. They regulate gene expression by modulating transcription, with modifications in the nucleic acid, sugar group, or in its phosphate backbone. In our investigation, we explore the use of molecular dynamics simulations to study nucleic acid modifications for potential applications in RNA-based therapeutics. These modifications introduce nonstandard atoms, such as selenium, and new parameterizations must be performed to properly simulate in GROMACS. These parameters govern bonded (strength of bonds, angles and dihedrals) and non-bonded (size and charges) interactions for each of the atoms in the modification. The first …

Argonaute 2 Binding Affinity To Determine Repression Of Mirna-Mrna Pairs, Christina M. S. Karadiakos

ALL - Honors Theses

MicroRNAs (miRNA) are a class of small non-coding RNAs that play a key role in gene silencing. miRNAs form an RNA-induced silencing complex (RISC) with the argonaute 2 (AGO2) protein in order to control gene expression through silencing messenger RNAs (mRNA). The ability for a miRNA-mRNA complex to fit into AGO2 and form the RISC is based on the location and characteristics of a central bulge, but the mechanism and interactions that lead to a functional RISC remain unknown. Using available experimental data, we modeled complexes composed of a miRNA (miR-34a) and different mRNA sequences inside of AGO2. The resulting …

Investigations Into The Expansion Of Breslow-Type Intermediate Reactivity Via Radical C-N Bond Homolysis, Jacklyn J. Kubik

Graduate Theses and Dissertations

The Breslow intermediate is a key intermediate in catalytic transformations like the benzoin condensation and Stetter reaction. These intermediates were first postulated by Ronald Breslow in 1958. Since then, a number of researchers have sought to prove their existence and expand upon the reactions possible using these intermediates. In the sixty plus years since this intermediate was first postulated the reaction scope has expanded significantly, Breslow and breslow-type intermediates have expanded to encompass benzothiazoles, imidazoles, benzoimidazoles, triazoles, thiadiazoles, diamino type structures, and most recently pyridine structures. The expansion of these reactions has opened up new avenues of exploration and previously …

Advancement Of Iterative Optimization Technology Algorithms Toward Calibration-Free Process Analytical Technology Applications, Adam Rish

Electronic Theses and Dissertations

The expansion of spectroscopic process analytical technology (PAT) tools within the pharmaceutical industry has the potential to elevate the current state-of-the-art of pharmaceutical manufacturing by offering opportunities for reduced quality testing times, enhanced process control, and greater production flexibility. Spectroscopic PAT tools are dependent on multivariate models to extract the relevant information from the spectral outputs. However, there is a substantial calibration burden for developing and maintaining these multivariate models that discourages the application of PAT, despite the encouragement from regulators. This has led to an interest in calibration-free methods such as iterative optimization technology (IOT) for spectroscopic PAT that …

A Revised Synthesis Of The Cationic Lipids Dmri And Mlri, Benjamin A. Kostic

College of Arts & Sciences Senior Theses

Lipid nanoparticles (LNPs) are an increasingly utilized method of intracellular delivery for nucleic acids. The COVID-19 vaccines from Moderna and Pfizer-BioNTech have used LNP technology to combat the recent global SARS-CoV-2 pandemic, saving millions of lives.^1,2 These vaccines consist of a lipid formulation that binds to the anionic phosphate groups of mRNAs and serves as an effective way to transport the nucleic acid across membranes into cells.⁹The mRNA encodes a viral protein. When introduced to cells, the viral protein is produced so that the immune system then can generate an appropriate antibody response.³ However, this approach …

Earth Abundant Catalyst For Evironmental Sustainability Applications, Javier Hernandez

Open Access Theses & Dissertations

The development of experimental methodologies for synthesizing a diverse range of metallic and metal oxide nanoparticles tailored for sustainable water treatment applications was investigated. These nanoparticles are prepared using environmentally friendly and scalable synthesis methods, underscoring their potential for large-scale production. Synthesized nanoparticles are harnessed for various processes, including catalysis and electrocatalysis, with a primary objective of degrading and removing organic pollutants from water. Key to this research is the encapsulation of nanoparticles within solid supports. Multiple methodologies are explored to engineer supports that ensure nanoparticle stabilization, monodispersion, and prevent unintended release into the environment. Two alternative approaches were evaluated …

Synthesis Of Neoglycoproteins As Potential Biomarkers For Chagas Disease And Cutaneous Leishmaniasis Caused By Leishmania (Viannia) Braziliensis, Eileni Rodriguez Gil

Open Access Theses & Dissertations

Protozoan parasites are responsible for causing numerous diseases in humans and mammals worldwide. Among them are Chagas disease (CD), caused by the parasite Trypanosoma cruzi (T. cruzi), and tegumentary leishmaniasis (TL), caused by the parasite Leishmania (Viannia). Both diseases coexist in many regions of Latin America, and current hurdles to differentially diagnose them and determine chemotherapy success need to be overcome. CD can be diagnosed by traditional serological tests and polymerase chain reaction (PCR), but disadvantages of these methods are that they may produce false negatives because the antigens used in commercial CD kits are not conserved across all T.cruzi …

Table Of Contents

Journal of the South Carolina Academy of Science

No abstract provided.