Chemistry Commons^™

Binary Solid/Liquid Equilibrium Of Mixtures Of Thermally Robust Salts And Molecular Compounds For Use As Heat Transfer Fluids, Jared Ridge Mathews

Honors Theses

Fossil fuels, contributors to climate change that may bear catastrophic consequences, power the entire world. The human species is almost entirely dependent on fossil fuels for energy, but other sources of renewable and environmentally friendly energy must be developed. Concentrated solar power (CSP) is a promising source of renewable energy with hampered potential—better heat transfer fluids (HTFs) are needed for it to be economically feasible. Currently, the HTFs in industrial use are predominantly either synthetic oils or nitrate-based molten salts. Synthetic oils are only stable up to 400 °C, and molten salts often have high melting temperatures, making them prone …

Development And Characterization Of Aso-Based Ribonuclease Targeting Chimera For The Degradation Of Cug Rna Repeat Expansion In Myotonic Dystrophy Type, Audrey Coons

Chemistry

Myotonic Dystrophy Type 1 is a multisystemic genetic disorder that primarily affects the muscles in the body leading to such pathologies as myotonia, muscle atrophy, insulin resistance and even neurological deficits. This disorder is caused by a series of CUG repeats in the 3’ untranslated region of the DMPK gene; symptoms appear after around 34 repeats. These repeats form foci when MBNL1 protein that deals with alternative splicing of many events in the body, forms aggregations around these repeats. These foci render the MBNL 1 proteins useless. There is no FDA approved therapeutic, but many RNA targeting therapeutics have been …

Synthesis Of Single Chain Polymer Nanoparticle Networks By Reinitiating Raft Polymerization, Dallas Donovan

Honors Theses

Hydrogel materials, which are polymer networks comprised mostly of water, hold significant promise for biomedical applications due to their compatibility with biological systems. Conventional hydrogel materials are often brittle and weak, but most applications in biomedical systems require materials to be strong and tough. The topology of a polymer network dictates its mechanical properties. An important strategy for designing tougher hydrogels is the release of stored length, such as from the unfolding of polyprotein cross-linkers. Inspired by the success of the strategy, we report progress towards a fully synthetic design using single chain nanoparticles (SCNPs) into a hydrogel. SCNPs, which …

Linear Polydicyclopentadiene Copolymers: Synthesis And Thermal Properties, Connor Lewis

Honors Theses

No abstract provided.

Antiproliferative Effects Of Salvia On Breast Cancers., Allison C. Portaro

College of Arts & Sciences Senior Theses

Breast cancer is the most common cancer diagnosed in female adults, with 2.3 million new cases worldwide in 2020. Plants have been used in traditional medicine and are a potential source of pharmaceuticals. One example is the large Lamiaceae (mint) family. The Salvia genus, commonly known as the sages, is the largest genus in Lamiaceae with almost 900 known species. Salvia lyrata (lyre-leaved sage) has a history of Native American medicinal use to treat cancers and other ailments resulting in this plant being referred to as ‘cancer weed.’ Extracts were produced from the leaves of S. lyrata, S. lyrata …

A Sociocognitive Perspective On The Activation Of Productive Epistemic Resources In College Students' Understanding Of Chemical Equilibrium, Henk Steven Van Den Bogaard

Open Access Theses & Dissertations

Science education, particularly in higher education, has a content coverage problem: it has long been described as "a mile wide, an inch deep" in various consensus documents from the National Academies. In chemistry education, the most common general chemistry curriculum covers topics as chapters based on the popular Sienko and Plane 1960's general chemistry textbook. The limited time available in such fast-paced coverage may limit the instructor's modeling and assessment of key performances in developing a mechanistic understanding of complex chemistry phenomena. In this sociocognitive, qualitative investigation, general chemistry II students' responses to assessment prompts were used to activate cognitive …

Novel Trimethoprim-Based Metal Complexes And Nanoparticle Functionalization: Synthesis, Structural Analysis, And Anticancer Properties, Abbas M. Abbas, Hossam H. Nasrallah, A. Aboelmagd, W. Christropher Boyd, Haitham F. Kalil, Adel S. Orabi

Chemistry Faculty Publications

In this study, we synthesized a novel trimethoprim derivative, 4-(((2-amino-5-(3,4,5-trimethoxybenzyl) pyrimidine-4-yl)imino)methyl)benzene-1,3-diol (HD), by the reaction of trimethoprim with 2,4-dihydroxybenzaldehyde. We then prepared metal complexes of this derivative with Cu(II), Co(II), Ni(II), Ag(I), and Zn(II) and functionalized them with ZnO and Au nanoparticles. Their structures were confirmed through 1H NMR, mass spectrometry, FTIR, conductivity, thermal analysis, magnetic susceptibility, X-ray diffraction, UV-Vis spectroscopy, and TEM, revealing octahedral geometries for all complexes. Surface features were investigated using density functional theory (DFT) analysis. Pharmacokinetic parameters and target enzymes for HD and its complexes were computed using the SwissADME web tool, with the BOILED-Egg model …

Development Of Mixed O/S-Donor Imidazole Thione Ligands For Trivalent Lanthanide/Actinide Separations, Rhianna Wolsleger

All Dissertations

Separation of lanthanides and actinides is difficult due to their very similar size and charge. Increasing selectivity for actinides over lanthanides is possible by incorporating a softer, more polarizable donor atom into a chelating ligand, since the softer donor atom is capable of greater orbital overlap with the 5f orbitals of the actinides vs the 4f orbitals of the lanthanides. Sulfur-containing imidazole thione chelating ligands have not been investigated for this purpose but possess a resonance structure that puts significant negative charge on the sulfur, enabling it to form strong metal-sulfur bonds compared to other sulfur-containing ligands such as thioethers …

Bpa Adsorption On Microplastics In Different Chemical Conditions, Addison Zehren

University Honors Program Senior Projects

Microplastics (plastic particles < 5 mm in size) are increasingly seen as a health and environmental issue, both for their direct effects when ingested by living organisms and for their ability to adsorb and concentrate other pollutants. Current water treatment processes do not adequately remove microplastics from municipal water supplies, so a thorough understanding of how microplastics affect water quality is needed. The objective of this study is to evaluate the effects of certain water quality parameters on the ability of polystyrene microplastics (PS MPs) to adsorb Bisphenol A (BPA). BPA is an endocrine disruptor (chemically like estrogen) used in plastics which can be released into the environment and act as a water pollutant. Water quality chemical parameters investigated were chloride, nitrate, phosphate, and copper ions. Concentrations of each solute were selected based upon Environmental Protection Agency (EPA) guidelines and previous results obtained from testing Chicago River water samples. A constant amount of PS MPs and BPA were added to each sample and the mixtures were shaken for 5 days to allow time for the BPA to adsorb. The samples were then filtered and the amount of BPA left in the water was determined by measuring its UV absorbance on a UV-vis spectrophotometer. BPA concentrations decreased in the water indicating that it had been adsorbed onto the microplastic surface, with the highest adsorption present with copper, which reduced BPA concentrations from 6.7 mg/L to 3.9 mg/L. Statistical analyses showed differences between copper, phosphate, nitrate, and chloride (df = 9, p = 0.002). Future work can apply these results to investigate the implications of pollutant transportation in urban waterways like the Chicago River.

A Pure Rotational Spectroscopic Study Of Two Nearly-Equivalent Structures Of Hexafluoroacetone Imine, (Cf3)C=Nh, Daniel A. Obenchain, Beppo Hartwig, Daniel J. Frohman, Garry S. Grubbs, B. E. Long, Wallace C. Pringle, Stewart E. Novick, S. A. Cooke

Chemistry Faculty Research & Creative Works

Rotational spectra for hexafluoroacetone imine, the singly substituted 13C isotopologues, and the 15N isotopologue, have been recorded using both cavity and chirped pulse Fourier transform microwave spectrometers. The spectra observed present as being doubled with separations between each pair of transitions being on the order of a few tens of kilohertz which is consistent with a large amplitude motion producing two torsional substates. The observed splitting is most likely due to the combined motions of the CF₃ groups, for which the calculated barrier is small. However, no transitions between states could be observed and, similarly, no Coriolis coupling parameters …

Synthesis Of Nanoparticles In Silicate Matrix And Stimuli Responsive Nanocomposite Polymer Films, Dimuthu Edirisinghe

All Dissertations

Interactions between aqueous metal ions and soluble silicates lead to the formation of insoluble metal silicate complexes that form nanoparticles via condensation polymerization. Metal silicates function as nanoreactors, effectively condensing metal ions into nano-sized particles that can undergo further chemical transformations. Core-shell nanostructures present an intriguing strategy for integrating materials with different properties. The silicate shell around the silver nanoparticles can be successfully infused with other metal ions, enabling subsequent reactions to tailor their properties. Silver nanoparticles exhibit strong interactions with light, surpassing other chromophores, including noble metal nanoparticles, due to their highly efficient surface plasmonic resonance. The unique optical …

Composition And Rich/Lean Loading-Dependent Density Measurements Of A Series Of Aqueous Ionic Amines For Co2 Capture, Claudia Nguyen

Honors Theses

As climate change worsens worldwide, there is a drive to develop more efficient and sustainable methods to mitigate its impact through carbon capture methods like carbon dioxide scrubbing. Carbon scrubbing directly captures carbon dioxide (CO2) emissions from industries or power plants before they are released into the environment. The CO2 captured can be utilized for various applications or can be stored underground. However, this method faces numerous challenges, such as the degradation of the solvent or corrosion of equipment. As a result, research has expanded to find a better medium to overcome these issues. In particular, aqueous ionic amines (AIA) …

Toxicity And Biodegradability Of Novel Boronium Vs Conventional Ammonium-Based Antimicrobial Compounds In Wastewater Treatment Systems, Noor Shalan

Honors Theses

Quaternary ammonium compounds (QACs) are highly effective as disinfectants, herbicides, and pesticides; thus, overuse causes elevated levels of residual toxicity in domestic and industrial wastewater. QACs can be toxic to essential bacteria breaking down pollutants in wastewater treatment plants (WWTPs) and can remain untreated in effluent, harming the environment, and contributing to antibiotic resistance, posing risks to human health. Novel boronium-based antimicrobial compounds have demonstrated efficacy in eliminating bacteria, fungi, and viruses. If the boronium compounds exhibit lower residual toxicity, they could offer a promising alternative to QACs. Because these compounds are still in development, their potential toxicity to the …

Chemistry Education At The University Of Southern Mississippi Through Computation And Active Learning Methods, Sadie Pitre

Honors Theses

Education is one of the pillars of society. It evolves alongside scientific progress, shaping how students learn and engage with complex topics. The incorporation of new educational standards at The University of Southern Mississippi (USM) was implemented in two parts: through computational chemistry laboratory exercises for teaching laboratories and through the synthesis of organic molecules for research projects in an upper-level spectroscopy class. The goal of these projects is to improve learning of abstract and/or complex topics beyond the teaching methods traditionally utilized in the undergraduate laboratory and in the classroom.

Computational chemistry, which uses theoretical calculations to model molecular …

Organocatalyst Frameworks For Co2 Reduction To Methanol: Selectivity Control And Mild-Condition Activation, Nehal Asif

Honors Theses

This study investigates the development and application of organocatalysts for the reduction of CO₂ under mild and sustainable conditions. A key focus is the synthesis of an organo-boronic acid–amine catalyst system (derived from thianthren-1-ylboronic acid and diethanolamine) and its subsequent evaluation in reactions with labeled CO₂. Through NMR analyses, including time-resolved monitoring of isotopically labeled substrates, the formation of formyl intermediates and downstream products such as formate and methoxy species was confirmed, demonstrating active CO₂ transformation. Multiple catalyst variants (NA1 series) were screened to assess activity and selectivity, with experimental conditions optimized in terms of temperature, solvent selection, and the …

Biomimetic Design Of Mechanochromic Single-Chain Nanoparticle Polymer Networks, Samuel Robinson

Honors Theses

Hydrogels are a class of polymer networks that show promise in many biomedical applications but are typically limited in use due to their brittle nature. Synthesizing hydrogel networks that are comparable to biological materials has long been an area of interest. In this study, we are working to create a polymer network inspired by the muscular protein, titin. Titin can unfold under mechanical tension, releasing stored length, making the muscle material extensible and durable. To mimic this behavior, we propose creating a polymer network with similar stored length using single chain nanoparticles (SCNPs) cross-linked with phenolphthalein (PP) and β-cyclodextrin (β-CD). …

Tailoring The Morphology Of Block Copolymers Via Solvent-Vapor Annealing, Bayleigh Madelin Loving

Honors Theses

Triblock polystyrene-polyisobutylene-polystyrene (PS-PIB-PS) copolymers have widespread applications from thermoplastic elastomers to protective coatings for ballistic applications. The incompatibility between the soft PIB and hard PS phases leads to phase separation and subsequent formation of morphological domains like lamellae and cylinders. The structures are stabilized by physical crosslinks, which can greatly improve the toughness of the triblock systems by preventing chain pullout during tensile deformation. We tailored the morphologies (achieving different morphologies with the same block copolymer) by changing the annealing conditions of the block copolymers. Solvent vapor annealing was used to selectively activate the mobility of a particular block, causing …

A Spectroscopic Survey Of Atmospheres Of Super-Earths, Luke Brust

Honors Theses

Recent research has made it possible to use spectroscopy to analyze the composition of the atmospheres of exoplanets, planets that orbit other stars. Most projects thus far have focused on the atmospheres of gas giants, as it is less challenging to observe them with available equipment. This project studies the atmospheres of four Super- Earths, planets that have a mass greater than the Earth but smaller than Neptune. This is accomplished by processing the raw spectroscopic data from the Hubble Space Telescope and modeling the atmosphere using the program 𝝉-Rex3. This survey found clear results from two of the selected …

Synthetic Efforts Towards An Analog Of Ly426965, Macy Sproles

Honors Theses

The 5-hydroxytryptamine_1A (5-HT_1A) receptor is a key target in the treatment of various neuropsychiatric conditions, and the development of selective antagonists offers promising therapeutic potential.²⁴ This study aimed to develop a synthetic analog of LY426965, a selective 5-HT_1A receptor antagonist. The synthetic route was initiated from dimethyl-2-phenylmalonate, employing pig liver esterase (PLE) as an enantioselective biocatalyst to achieve regioselective hydrolysis of one ester moiety in the malonic diester intermediate.¹⁷ Through a series of stereochemically controlled transformations, a new intermediate was successfully synthesized. Although the target molecule was not obtained, a new compound was synthesized …

Synthesis, Characterization, And Redox Properties Of Select 1,4-Diazocine-6,11-Diones Towards An Electrochromic Dye-Set, Jeffrey Scott Richards

Open Access Theses & Dissertations

The daily consumption of personalized digital visual information depends on the current purview of electronic-based displays. Present manufacturers utilize modern technologies, such as LCD, OLED, QLED, and electronic ink, or "E Ink," in their devices to display text, pictures, and other forms of media to individual users. However, as modern society continues to rely on the use of digital displays, the demand for low-power alternatives will continue to rise as their application in varying scenarios is realized. Currently, "E Ink" technology continues to grow as the dominant solution in the e-readers and digital signage marketplace, and can even be seen …

Modeling Degradation In Li-Ion Batteries: Analyzing Single-Cell Degradation And Applying It To Customized Pack-Level, Mohannad Y. Alkhalil

Durham School of Architectural Engineering and Construction: Dissertations, Theses, and Student Research

The rapid expansion of lithium-ion (Li-ion) battery applications in areas such as electric vehicles (EVs), renewable energy storage, and portable electronics has drawn attention to the need for improving their performance, safety, and longevity. As Li-ion batteries become essential across technologies, understanding degradation mechanisms is critical for optimizing design and ensuring reliable operation. This work provides a detailed overview of modeling degradation in Li-ion batteries, focusing on single-cell behavior and its implications for pack-level performance.

The PyBaMM (Python Battery Mathematical Modeling) package, an open-source battery simulation tool written in Python, is used for single-cell simulations. Liionpack, another Python-based library, is …

A Study Of Ultrafast, Intense-Field Photodynamics In Carbon Dioxide, Carbon Disulfide, And Select Substituted Benzenes, Joshua Edwin Beck

Dissertations and Doctoral Documents, University of Nebraska-Lincoln, 2023–

The study of the photodynamics of molecules in ultrashort pulses of intense radiation continues to be of interest. Electric field strengths in such pulses can approach or exceed the typical electric field strengths binding the electrons to the nuclear framework (ke/a²₀ ≈ 5 × 10⁹ V/cm). The resulting excitation, ionization, and dissociation of molecular targets is of interest in many areas including attosecond science, femtochemistry, atmospheric science, high harmonic generation, and many other fields.

This dissertation investigates the photoionization and photofragmentation behavior of carbon dioxide, carbon disulfide, and the substituted benzenes nitrobenzene, aniline, as …

Synthesis And Characterization Of New Inorganic Materials In Different Length Scales; From Nanometer To Micrometer, Kirkland Sheriff

All Dissertations

In this dissertation there are a new series of Preyssler polyoxometalate (POM) crystalline solids created using electrochemical potential. It was found that using electrochemical potential, where nucleation and reduction occur simultaneously, was a convenient method for exploratory synthesis creating new crystalline solids in aqueous solution and at room temperature. The general structure feature reveals that Preyssler POM was covalently linked by various metals from the d and f block including Co²⁺, Ni²⁺, La³⁺, Nd³⁺, Gd³⁺ and Ho³⁺ where the POM was reduced by 2 to 4 electrons. The resulting solids …

Development Of Porous Separators For Lithium-Ion Batteries Via 3d Printing And Thermally Induced Phase Separation, Abraham Enchinton

Open Access Theses & Dissertations

Additive manufacturing processes allow the development of custom-shape rechargeable batteries, but research in custom filaments for fused deposition modeling (FDM) of battery separators has remained limited until now. This study discusses the development and optimization of a composite thermoplastic filament feedstock to 3D print separator membranes. A number of post-processing steps - leveraging the thermally induced phase separation (TIPS) of the composite filament - are introduced in tandem with FDM to promote microporosity formation through the removal of the sacrificial diluent phase within 3D printed samples. Three distinct compositions of varying polymer/diluent ratios were developed and thoroughly investigated through thermogravimetric …

Mechanistic Investigation Of Ring-Opening Polymerization Of Polycaprolactone Using Tin(Ii) Catalysts: Ligand Effects And Biomedical Applications, Eva-Larue M. Barber

Honors Scholar Theses

This research explores the mechanistic aspects of ring-opening polymerization (ROP) of ε-caprolactone (CL) to produce polycaprolactone (PCL), a biodegradable polymer widely used in biomedical applications. The study investigates how light exposure and catalyst concentration influence polymerization efficiency, using tin(II) 2-ethylhexanoate [Sn(Oct)₂] as the catalyst in a non-polar toluene solvent at 90 °C. Reactions were conducted under either ambient light or black light bulb (BLB) illumination, with monomer-to-catalyst ratios of 1:1 and 200:1.

Proton nuclear magnetic resonance (¹H NMR) spectroscopy was used to analyze conversion efficiency by tracking the disappearance of monomer signals and appearance of characteristic PCL peaks. Results revealed …

Effects Of Ph On Product Yield Of One-Electron Oxidation To Guanine Derivatives, Abdul-Kadir Ibrahim

Electronic Theses and Dissertations

One-electron oxidation plays a major role in oxidative DNA damage in biological cells. Guanine, the most oxidizable DNA base, has been the major focus of studies on oxidative damage to DNA initiated by one-electron oxidation (OEO). The current study aims at understanding the mechanisms of photooxidation of guanine derivatives with OEO in acidic medium. D1A* and D1B*, which are the products of dGuo in acidic medium, were obtained from dGuo upon photolysis at 485 nm of the reaction mixture in the presence of S₂O₈^2- as the oxidant and Ru(II)(bpy)₃²⁺ as a photosensitizer. D1A* and …

Kinetic Analysis Of Hydrolysis And Hydrothermal Conversion Of Methyl Cellulose To Dodecane, Joseph Olembo Were

Electronic Theses and Dissertations

Environmental pollution due to emission of greenhouse gases and increasing global energy demand are some of the concerns associated Analysis with the use of fossil fuels. These concerns have triggered the exploration of sustainable and efficient methods for renewable energy production. One such method is the conversion of cellulosic biomass to hydrocarbon fuels using hydrogen bronze metals. Cellulose is the most abundant biomass globally, and thus its utilization can lead to more sustainable energy production. Previous studies have reported the conversion of cellulose to hydrocarbons at high temperatures and hydrogen pressure. This work focuses on the conversion of methyl cellulose …

A Kinetic Analysis On Hydrolysis And Hydrothermal Conversion Of Cellulose To Dodecane, Joel Nyangoka Onyancha

Electronic Theses and Dissertations

Cellulose, the most abundant biomass on Earth, offers a promising pathway for alternative energy through conversion into alkane hydrocarbons. Traditional methods rely on high temperatures and high-pressure hydrogen, often derived from petroleum. In this study, we investigated the conversion of Microcrystalline Cellulose using hydrogen metal oxides (bronzes) under milder conditions. Following ASTM E3417-24 hydrolysis protocols, we employed hydrogen bronzes with toluene for product extraction. This approach enabled conversion at lower temperatures without pressurized hydrogen. Products were analyzed using Gas Chromatography Mass Spectrometer for identification and Gas Chromatography Flame Ionization Detector for quantification. Our findings revealed the formation of a possible …

From Molecular Crystals To Catalytic Surfaces: Computational Approaches To Complex Systems, Thiago Henrique Da Silva

Boise State University Theses and Dissertations

Understanding and modeling complex systems is one of the core challenges in modern science. Whether it be the intricate interactions within molecular crystals, the evolving mechanisms of bacterial resistance, or the dynamics of catalytic surfaces, accurately representing these systems is essential for scientific progress. This dissertation addresses these challenges by focusing on advances in computational modeling, demonstrating how various methods such as Density Functional Theory (DFT), machine learning, and custom-developed methods can simplify and help predict complex behaviors across multiple domains. By applying and understanding the scope of these methods to each field, this work underscores how computational modeling bridges …

Assessment Of H2s-Induced Cracking Susceptibility In Steam Line Pipes And Weld Zones During Geothermal Well Construction, Riene Kaelamanda Pragitta, Yudha Pratesa

Journal of Materials Exploration and Findings

The susceptibility of steam line pipes, especially in the HAZ (heat-affected zone) and weldment areas, to hydrogen sulfide in the geothermal industry is crucial to understand from the early stages, particularly during construction. The combination of tensile stress from residual stresses after welding and metallurgical phase transformation makes the joint areas vulnerable to sulfide stress cracking. This condition becomes even more extreme when the equipment operates during the well stimulation phase. This research assesses the severity of H₂S-induced cracking using NACE MR0175 and ISO 15156-1 standards, focusing on the effects of pH and partial pressure of H₂S (p_{H₂S …}