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Computational Studies Of Alpha-Lactalbumin Binding To Perfluorodecanoic Acid, Randhal Smith Ramirez Orozco

Open Access Theses & Dissertations

This thesis investigates the structural and thermodynamic interactions between Perfluorodecanoic acid (PFDA) and bovine alpha-lactalbumin (ALAC), a critical milk protein essential for infant nutrition. The primary objectives were to computationally determine the most probable binding sites of PFDA to ALAC and to quantify the strength of these interactions alongside the structural changes they induce. This study addresses a critical gap in understanding how persistent environmental contaminants like PFDA are recruited and transported by nutritional proteins within the milk matrix. The methodology integrated high-throughput molecular docking with long-range, molecular dynamics (MD) simulations to provide a dynamic characterization of the ALAC-PFDA complex. …

Physical Properties Of Aqueous Aerosols In The Presence Of Oxalic Acid, Felicia Lutz

Celebrating Scholarship and Creativity Day (2018-)

Different compounds in atmospheric aerosols absorb water (deliquesce) and release water (effloresce) at different levels of humidity. This can affect the chemistry of atmospheric aerosols as well as the formation of clouds and movement of water vapor in the sky. While there has been previous research on deliquescence of salts, the results of compounds mixed with organics are of more interest as the composition of aerosols are better understood. Organics can impact other physical properties of liquid aerosols like surface tension. In this research, the deliquescence relative humidity, efflorescence relative humidity and surface tension was determined for common salts found …

Supercritical Fluid Extractions Of Organic Compounds For Chemistry 202 Laboratory, Avery Polipnick, Autumn Larson

Celebrating Scholarship and Creativity Day (2018-)

Supercritical fluid extractions are a green chemistry technique that is used to isolate nonpolar compounds, without the use of solvents that are harmful to the environment. Compounds reach their supercritical point which is found above their critical temperature and pressure causing them to be in a state between liquid and gas phases. Carbon dioxide in its supercritical fluid form acts as a solvent. This study investigates how a supercritical carbon dioxide extraction can be incorporated into the Chemistry 202 Laboratory curriculum at the College of Saint Benedict and Saint John’s University. Initial conditions for this extraction were previously determined. The …

Analysis Of The Flavonoid Composition Of Honey Using High-Performance Liquid Chromatography, Bryce Phillips

Honors Theses

Honey is a naturally occurring substance that has a complex composition including compounds such as flavonoids, that contribute to potential health benefits. Quantitative analysis of flavonoids in honey can be challenging due to their similar structural characteristics, matrix effects, and chromatographic peak separation issues. This study aimed to establish calibration curves for five flavonoids–kaempferol, luteolin, chrysin, myricetin, and quercetin– to estimate their concentrations in five honey samples from varying geographic origins. Liquid-liquid extraction was used to isolate the flavonoids from honey. High Performance Liquid Chromatography was utilized to establish calibration curves and analyze honey samples. The calibration curves assembled demonstrated …

Climate Change-Related Effects On Carbon Emissions And Net Ammonification Across Lowland To Upland Soils From A High-Latitude Coastal Ecosystem, Jenna M. Ross, Karen H. Beard, Katharine C. Kelsey, Matteo Petit Bon, A. Joshua Leffler

Wildland Resources Faculty Publications

Warming, sea-level rise, and changing herbivory patterns are affecting ecosystem processes in northern coastal soils, including carbon and nitrogen cycling, although their combined effects are poorly understood. We studied the impact of these changes in a full-factorial microcosm experiment using four distinct soil types from the Yukon-Kuskokwim Delta of western Alaska. Soil was collected from three coastal wetlands, which differ in flooding frequency and use by migratory geese, and one rarely-flooded upland tundra used by geese in late summer. Microcosms containing these soils were incubated for 16 weeks at 10°C or 18°C, with or without three short-term floods, and with …

Investigating The Synthesis And Antibacterial Activity Of A Main-Chain Cationic Polymer, Emily Smith

Honors Theses

Antibiotic resistance is a growing threat to public health. Due to the overuse of antibiotics in agriculture, the overprescription of antibiotics, and the misuse of antibiotics by patients, antibiotic resistance is spreading at an alarming rate. As antibiotic resistance spreads, the antibiotics we depend on to treat common infections become ineffective. Therefore, it is imperative to develop novel treatments for infections that do not increase the prevalence of antibiotic resistance. One treatment being explored is the use of synthetic polymers with antibacterial properties. Synthetic polymers are advantageous because they can be synthesized from widely available precursors and their structure is …

Inhibition Of The Pi3k/Akt/Mtor Pathway In Non-Small Cell Lung Cancer, Gretchen Gunderzik

Celebrating Scholarship and Creativity Day (2018-)

The phosphatidylinositol 3-Kinase (PI3K)/protein kinase B (Akt)/mechanistic target of rapamycin (mTOR) signaling pathway is a cell survival pathway that is commonly unregulated in non-small cell lung cancer (NSCLC). Current inhibitors of this pathway often face the challenge of inherent and developed resistance. There is the need to further develop a targeted treatment therapy focused on inhibition of this signaling pathway. This could synergistically enhance commonly used cancer therapies such as chemotherapy, which NSCLC patients often develop resistance to. Due to the complexity of the pathway, dual inhibition is an intriguing avenue of research as it helps to mitigate resistance from …

A Boron Umbrella: Enhancing The Hydrolytic Stability Of Boronic Ester Based Covalent Adaptable Networks Toward The Development Of Recyclable Thermoset Polymers, Twila Lefeber

Celebrating Scholarship and Creativity Day (2018-)

The accumulation of non-recyclable thermoset plastic waste demonstrates a need for high- performance materials that bridge the gap between the reprocessability of thermoplastics and the durability required for industrial materials. Previous research has produced high-strength and recyclable hydrogenated nitrile butadiene rubber (HNBR) materials using boronic ester crosslinks, but the susceptibility of the Lewis acidic boron atom makes it vulnerable to hydrolysis which limits longevity in humid or aqueous environments. The proposed research aims to target covalent adaptable networks (CANs) based on the boronic ester interaction, and their instability in water. Three structurally modified crosslinkers are proposed to incorporate into a …

Creating A Unique Hemoglobin-Based Oxygen Carrier, Clayton Fuller

Celebrating Scholarship and Creativity Day (2018-)

The purpose of this thesis is to explain the current state of alternative oxygen carriers and propose a new hemoglobin-based oxygen carrier (HBOC) as a blood substitute/ blood therapeutic. Blood donation has drawbacks: risk of spread of infection, short storage time, and blood typing, and the current shortage. There are several possible modifications for hemoglobin to create a carrier (HBOC) which address specific issues related to allowing free hemoglobin to exist extra cellularly. One issue to address is vasoconstriction caused by nitric oxide scavenging, which has been solved by increasing the molecular weight of the HBOC via (co)polymerization, or by …

Form And Fusion: The Art And Science Of Ceramics And Glass, Juniper J. Bauroth-Sherman, Kaleigh Evans

Interdivisional Studies Presentations

The first Ceramics & Art class (IDS-110-F: ST: Ceramics) has completed an immersive, interdisciplinary exploration of stained glass and we’re excited to showcase it now. Through hands-on studio work, experiments, and design projects, we combined artistic expression with the science of glass—learning how physics and chemistry shape everything from color to strength and light interaction. The students have developed practical skills in cutting, grinding, foiling, soldering, and assembling stained-glass pieces, while also experimenting with thermal stress, light transmission, and color chemistry. Glass is now understood as not just as an art form, but as a dynamic material grounded in scientific …

The Elements Among Us: The Periodic Table Reimagined, Emily Burris

Honors Capstones

Students often view chemistry as “too difficult to understand” or “Impossible to connect with”, we believe this is because of inability to bridge the gap between the elemental world and the physical world. This capstone sought out to answer the question “How can we make the Periodic Table easier to visualize and conceptualize”. We did this using common household items that represent each of the elements therefore taking away the negative stigma placed on the subject at hand. This project brings the Periodic Table to life through a hands-on, two and three-dimensional model using everyday objects to represent the individual …

Electrochemical Reduction Of Carbon Dioxide Using A Tethered Catalyst System Prepared Through Click Chemistry, Iaroslavna Kovalenko

Departmental Honors & Graduate Capstone Projects

One way to electrochemically reduce CO₂ is to use modified electrode surfaces with bound transition-metal electrocatalysts. Optimal conditions for modifying copper surfaces with (2-azidoethyl) phosphonic acid in acetone have been identified for forming a self-assembled monolayer (SAM) via the tethering by aggregation and growth (T-BAG) method. The subsequently formed phosphonate film on the copper surfaces protects the modified electrodes from oxidation or side reactions on the copper. A copper-catalyzed azide-alkyne cycloaddition (CuAAC) click reaction between the terminal azide group on the phosphonate and a synthesized terpyridine ligand with the necessary terminal alkyne substituent has been successfully carried out on …

Probing Composition Effects On The Intrinsic Energetics Of Proton Transfer In Binary (Hcl)M(H2o)N Clusters, Max R. Tucker, Sarah N. Arradondo, Olivia M. Longsworth, George C. Shields, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

This work examines the effects on intrinsic energetics as the composition of finite (HCl)_m(H₂O)n cluster families containing at least one water molecule is changed at the molecular level, where m ≥ 2 and m + n = 4 − 6, and the associated (Cl⁻)_x(H₃O⁺)_x(HCl)_m−x(H₂O)_n−x clusters resulting from the dissociation of x HCl fragments via proton transfer (PT). They are collectively labeled m:n, and xPT indicates the degree of dissociation, from 0PT (no dissociation) up to 3PT. More than 1000 unique minima …

Water-Driven Solid Electrolyte Interphase Governs Continuous-Flow Ammonia Electrosynthesis, Peng-Bo Liu, Sheng-Liang Zhai, Ji Huang, Zhong-Shuo Zhang, Jie Zeng, Shao-Feng Li

Journal of Electrochemistry

Flow-cell architectures have emerged as a powerful platform for continuous and stable lithium-mediated nitrogen reduction (Li-NRR), enabling ambient-condition electrochemical ammonia synthesis and offering a promising alternative to Haber-Bosch processes. However, Li-NRR is exceptionally sensitive to trace water, and even minor variations in water content can profoundly alter interfacial chemistry. Here, we systematically investigate how initial water concentration affects Li-NRR performance in a continuous-flow cell. Excess water drives the formation of a thick solid electrolyte interphase (SEI) layer, which may impede nitrogen access to metallic lithium and hinder lithium-ion transport. As a result, the ammonia Faradaic efficiency collapses from ~61% to …

Insertion Of Noble Metal Free Cathodic Catalyst Layer With Fe-N-C Catalyst For Boosted Performance Of Pemfc, Shi Zhou, Muhammad Tariq, Asif Nadeem Tabish, Muhammad Salman, Fan-Di Ning, Muhammad Rayyan Tayyab, Ran-Ran Peng, Meng-Geng Hao, Wen-Mu Li, Xiao-Chun Zhou

Journal of Electrochemistry

Economical Fe-N-C catalysts are considered as promising alternatives to platinum group metal catalysts for proton exchange membrane fuel cells (PEMFCs). Despite exhibiting robust activity on rotating disk electrodes, their performance within membrane electrode assemblies often experiences limitations, such as decreased O₂ diffusion, high H₂O₂ formation, low proton conduction, and a lower electron transfer number. In this study, key factors, including proton transport, electron conduction, and gas diffusion within air-breathing PEMFCs, have been investigated by adjusting cathode catalyst layer (CCL) compositions. From the experimental results, the optimal peak power density was obtained when the loading of Fe-N-C …

Molecular Catalysts For Electrochemical Nitrogen Activation Toward Sustainable Ammonia Synthesis, Jin-Xiu Han, Hao Xue, Xian-Biao Fu

Journal of Electrochemistry

Homogeneous electrocatalytic nitrogen reduction reaction (NRR) provides a powerful framework to interrogate molecular nitrogen-fixation pathways under mild conditions. By tuning the metal center, ligand architecture, and reaction medium, these systems enable capturing key intermediates and delivering mechanistic insight at the molecular-level resolution. Nevertheless, advances remain constrained by highly reduced operating potentials, intense competition from the hydrogen evolution reaction (HER), limited durability in turnover, and inadequate long-term stability.

In this review, we take electron delivery to the molecular active site as the guiding principle for organizing homogeneous electrochemical N₂ activation and transformation. We classify reported systems into direct electron transfer …

A Comparative Study Of Tin Electrorefining In Molten Licl–Kcl–Cacl₂: Experimental Two-Electrode Current Control And Theoretical Three-Electrode Potential Control, Bryant Johnson, George Ankrah, Ander Fuller, Devin Rappleye

Reviews, Analyses, and Instructional Studies in Electrochemistry (RAISE)

Molten salt electrorefining is a mature technology for metal recovery, yet conventional current‑controlled, two‑electrode operation provides limited electrochemical selectivity and restricted insight into electrode‑specific behavior. In this work, a simplified model is developed to compare current‑controlled two‑electrode electrorefining data with a potential‑controlled three‑electrode electrorefining simulation using tin in molten LiCl–KCl–CaCl₂ as a surrogate for plutonium processing. The model examines anodic and cathodic limitations under fixed‑potential operation and evaluates implications for selectivity, efficiency, and runtime relative to experimentally demonstrated two‑electrode performance. Results indicate that independent potential control enables operation closer to thermodynamic selectivity limits, with the potential to suppress impurity oxidation …

Electroanalytical Characterization And Applications Of Two Novel Cells Developed Specifically For Screen-Printed Electrodes, Issa Adeeb Waswas

Thesis/ Dissertation Defenses

The present thesis describes the development and electroanalytical characterization of two novel cells intended to extend the use of screen-printed electrode chips (SPECs) to applications that are not readily accommodated by currently available cell designs. There are two main objectives for this thesis: first, to redesign the previously described universal batch cell (UBC) into an enhanced format with simpler operation, wider applicability, and quantitative hydrodynamic behavior comparable to that of the rotating disc electrode (RDE); and second, to construct a compact eight-channel batch cell for simultaneous voltammetric applications in unstirred solutions. To achieve these objectives, the Enhanced Universal Batch Cell …

Isolation, Identification And Antibiotic-Resistance Profiling Of Bacteria Isolated From Mobile Phone Surfaces In Karbala., Kawkab Abdullah Alsaadi, Zahraa Raheem Murshidy, Dhuha Ali Hussein, Sura Abd Ali Kadhim, Kawakib Aboudi Hanoon

Karbala International Journal of Modern Science

Due to the diverse environments that mobile phones are exposed to via human handling they become reservoirs of microorganisms. The objective of the current study was to determine the level and character of bacterial contamination on mobile phones by identifying bacterial strains, and the degree of antimicrobial susceptibility. A cross-sectional study was conducted from April to July 2025 where phones belonging to 115 individuals were randomly chosen from various departments and units at Kerbala University and swabbed. The VITEK 2 automated system was used to identify bacterial taxa and test for antimicrobial susceptibility, and 50 of the swabs exhibited bacterial …

Evaluating Acridones As Novel Therapeutics For Human Babesiosis, Pratap Vydyam, Elizabeth Zhang, Papireddy Kancharla, Rozalia A. Dodean, Jane X. Kelly

Chemistry Faculty Publications and Presentations

Human babesiosis is an emerging tick-borne disease caused by Babesia parasites, most notably Babesia microti and Babesia duncani in North America and Babesia divergens in Europe. Infections can be severe or persistent or relapse despite treatment, and current therapeutic options remain limited, underscoring the urgent need for new and effective treatment options. Acridone derivatives originally developed as potent antimalarial agents against multiple life cycle stages of the malaria parasites were evaluated for their antibabesial activity using continuous in vitro culture systems of B. duncani and B. divergens. Lead candidates were assessed for selectivity against human cell lines to establish preliminary …

Fast Hyperspectral And Super-Resolved Mapping Of Lipid Membrane Polarity With Single-Molecule Sensitivity, Elric Dion Pott, Meek Yang, James Ethan Batey, Jole Embree, Bin Dong

Chemistry & Biochemistry Faculty Publications and Presentations

Cell membranes display nanoscale heterogeneity in lipid composition and organization that regulates vital biological processes yet remain challenging to resolve with conventional imaging. We introduce spectral phasor single-molecule localization microscopy (SP-SMLM), a hyperspectral and super-resolution method that combines wavefront-like optical filtering with single-molecule imaging for simultaneous spatial and spectral analysis. A lab-built three-channel imager with sine/cosine filters encodes emission spectra of single molecules into the phasor space, enabling high-throughput, high-SNR mapping of membrane polarity at sub-50 nm spatial and 15 s temporal resolutions. Through simulation, we validate that the phasor angle correlates with the spectral mean for single dye molecules. …

Programmable Metal−Organic Complex Arrays With Precisely Controlled Metal Sequences As Tunable Multinuclear Scaffolds, Ahmed Alzamly, Sajid Ali

Faculty Scholarship

Metal−Organic Complex Arrays (MOCAs) offer a modular framework for creating multinuclear systems with precise control over metal ion identity and sequencing at the molecular scale. This structural accuracy allows researchers to investigate how specific metal arrangements dictate cooperative phenomena, such as catalytic efficiency, electronic interactions, and photophysical responses. Recent breakthroughs in synthetic strategies  including orthogonal protection and periodic metalation have enabled the fabrication of highly predictable heterometallic structures. This Review explores the fundamental principles of MOCAs’ sequence control, contemporary fabrication techniques, and the relationship between metal placement and emergent properties. Additionally, it examines applications of MOCA in catalysis, sensing, and …

Targeting Chemical Pollutants Through Assimilation Of Hydrophobic Deep Eutectic Solvents With Metal-Organic Frameworks, Carbon Nanotubes, And Activated Carbon, Tanner William Baughman

ONU Student Research Colloquium

Water contamination by heavy metals has a harmful human threat to the environment and to human health. This is derived from their bioaccumulation and toxicity characteristics. The study directly looks at the assimilated of lignin-derived hydrophobic deep eutectic solvents (HDES) with 3 different class of materials: Metal-Organic Frameworks (MOFs), Carbon Nanotubes (CNTs), and Activated Carbon (AC). Four different HDES mixtures were assimilated into these porous materials through impregnation. Composites were evaluated by characteristic peaks through Attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR). The morphology of the samples was assessed as well through scanning electron microscopy (SEM). The colloidal stability …

Large-Scale Production Of Polyethylene Furanoate From Algae- Derived Feedstocks, Anjolaoluwa Buraima, Jasmine Gordon, Christian Jung, Brianna Oropeza

Chemistry and Chemical Engineering Student Publications

This work presents a process to convert microalgal feedstocks (Chlorella vulgaris) into Polyethylene Furanoate (PEF), a biobased alternative to Polyethylene Terephthalate (PET) with improved barrier properties, proving a sustainable pathway for bioplastic production.

Evaluating The Applicability Of Gamess For Determining Bond Lengths And Bond Dissociation Energies Through Constructing Potential Energy Curves For H2, N2, F2, Cl2, And Br2, Iaroslavna Kovalenko, Jillian Pabalan

Research and Creativity Symposium

The applicability and limitations of the GAMESS dihydrogen potential energy curve computational tool were evaluated for the following diatomic molecules: H₂, N₂, F₂, Cl₂, and Br₂. The aug-cc-pVDZ basis set and the B3LYP density functional theory (DFT) functional were employed to ensure more accurate electronic energy results for each calculation. Potential energy curves were generated for each molecule by plotting the electronic energy as a function of interatomic distance, and the bond dissociation energies (BDEs) and radii of diatomic molecules were determined. The radii were determined to be 76 pm …

Click Reactions With Surface-Bound Phosphonate Films Toward An Electrocatalytic System For Carbon Dioxide Reduction, Iaroslavna Kovalenko, Emma J. Goehner, K. Nicole Crowder

Research and Creativity Symposium

One way to electrochemically reduce CO₂ is to use modified electrode surfaces with bound transition-metal electrocatalysts. Optimal conditions for modifying copper surfaces with a 1.0 mM solution of (2-azidoethyl) phosphonic acid in acetone have been identified, forming a self-assembled monolayer (SAM) via the tethering by aggregation and growth (T-BAG) method. The SAM protects the copper electrodes from oxidation or side reactions on the copper surface. The copper-catalyzed azide-alkyne cycloaddition (CuAAC) click reaction between the terminal azide group on the phosphonate and the terpyridine ligand has been successfully carried out on the copper surface. This terpyridyl ligand was then used …

Photochemical Activation Of Cyanine-Based Nanogels For Controlled Drug Delivery, Presley Clary

Chemistry and Chemical Engineering Student Publications

Cyanines are highly conjugated molecules with useful properties, such as ease of aggregation and fluorescence. In this project, they were incorporated into an acrylamide-based nanogel made through organic synthesis to exploit these properties for controlled drug delivery. Exposing the nanogel to nearinfrared (NIR) light causes it to react with reactive oxygen species (ROS), forming an unstable intermediate. The intermediate splits into two fragments, releasing the nanogel's cargo.1 The cargo, temozolomide, is an alkylating agent which can be used to disrupt the DNA of cancer cells.

Comparative Phytochemical And Antioxidant Analysis Of Acalypha Wilkesiana Extracts Using Different Solvents, Tj Cataloni, Victor Chibuzor Johnson, Gabrielle Depowski

Chemistry and Chemical Engineering Student Publications

Medicinal plants are a rich source of bioactive compounds with therapeutic potential. Antioxidants play a critical role in combating oxidative stress associated with chronic diseases. The extration of these compounds depends on solvent polarity, affecting yield and composition. Acalypha wilkesiana provides an excellent model for such studies. This work presents an evaluation of phytochemical content and antioxidant activity of A. wilkesiana extracts obtained using solvents of varying polarity.

Thiocoumarin As A Photocaging Scaffold: Synthesis And Light- Triggered Release, Angelina Gaffey, Gabrielle Depowski, Victor Johnson

Chemistry and Chemical Engineering Student Publications

Photocaging involves inhibiting a molecule’s function with a photolabile protecting group (PPG), allowing for precise spatiotemporal control and release of the molecule in vivo. Photocages which respond to UV light upon single photon irradiation have limited use in vivo due to cytotoxicity. Thiocoumarin is a promising photocage which absorbs in the visible light region and can cage multiple essential neurotransmitters, such as GABA and glutamate. In addition, thiocoumarin can be easily tracked through live cells due to its persistent fluorescence throughout the caging process. In this project, GABA was utilized to explore the properties of thiocoumarin as a light-triggered photocage.

Non-Isocyanate Polyurethanes From Kraft Lignin, Savannah Madairy, Ayden Weil, Eric Huynh, Elliott Bischof

Chemistry and Chemical Engineering Student Publications

Adhesives from isocyanate polyurethanes have strong bonding properties yet pose serious health risks in both production and daily life. Kraft Lignin, a common organic waste, contains the functional groups that can make a renewable alternative and replace isocyanate’s role in adhesives. Our production plant will be placed in Rome, Georgia attached to an existing paper mill with competitive pricing of 26.47$/kg. Our three-step process proposes a sustainable approach to producing polyurethane adhesives without incorporating isocyanates.