Other Chemistry Commons^™

Characterization Of Combined Adsorption Using Fermi Levels, Molecular Dynamics, And Monte Carlo Simulations To Prevent Cu–Zn (111) Alloy Corrosion, Mushtaq Jerri Meften, Ammar Abdul Jabbar Kadhim, Mohammed Shafeeq Abed

Makara Journal of Science

Experimentally developing corrosion inhibitors requires a significant amount of money and time. In silico advancement empowers selecting inhibitor molecules based on their properties derived from theoretical studies, thereby reducing costs. Our main approaches include theoretical studies such as Fermi levels, electrostatic potential surface (EPS), Fukui indices, molecular dynamics stimulations, and Monte Carlo as indispensable tools to investigate the adsorption mechanisms of molecules 6-((5-(((3S,5R)-2-oxo-5-((2-(pyrazin-2-yloxy) thiazol-5-yl) thio) tetrahydro-2H-thiopyran-3-yl) oxy)isothia-zol-3-yl)thio) nicotinic acid (PTT), and (S)-2-((5-((6-((3-(2-thioxoethoxy)-1,2,4-thiadiazol-5-yl)thio)-1,6-dihydropyra-zin-2-yl)oxy)-1,3,4-thiadiazol-2-yl) thio) acetaldehyde (TTD) on the Cu/Zn (111) alloy. We electronically characterized PTT and TTD, which were proven effective inhibitors. Notably, all results suggested that the two exhibited high …

An Ion-Neutral Reaction To Form Cyanobenzene And Ethynylbenzene In Titan’S Atmosphere, Rachel M. Huchmala, Vincent J. Esposito

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

The ion-neutral reaction between cyanoacetylene (HC₃N) and phenyl anion (C₆H₅^–) leads to the formation of cyanobenzene (C₆H₅CN) and the ethynyl anion (C₂H^–) via a submerged, exothermic pathway. Through a different mechanism, the same two reactants also form ethynylbenzene (C₆H₅C₂H) and CN^–. These new reactions can be a foundation for the production of substituted benzenes using molecules currently present on Saturn’s largest moon, Titan. Cyclic aromatic molecules like C₆H₅CN and C₆H_{5 …}

Fully Anharmonic Infrared Spectra Of Neutral Polycyclic Aromatic Hydrocarbons With Up To 38 Carbons, Nolan J. H. White, Vincent J. Esposito, Christiaan Boersma, Louis J. Allamandola, Jesse D. Bregman, Alexandros Maragkoudakis, Pasquale Temi, Ryan Fortenberry

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Interstellar aromatic infrared band (AIB) spectra show agreement with presently computed anharmonic spectra for various types of polycyclic aromatic hydrocarbons (PAHs) determined using a novel semiempirical quantum chemical method. Since the AIB spectrum is a blend of emission spectra from a vast number of different PAHs, likely with an array of different molecular structures, the spectra for a sample set of 31 PAHs ranging in size from naphthalene (C₁₀H₈) up to circumbiphenyl (C₃₈H₁₆) are combined, giving consideration to almost all PAH structural motifs. The computed numerical quartic force fields coupled to second-order …

Infrared Spectroscopy And Photochemistry Of Aromatic Nitriles In Para-Hydrogen Matrices, Sam Mcgrath, Vincent J. Esposito, Linshan Zeng, Thomas H. Speak, Brendan Moore, Pavle Djuricanin, Jun Miyazaki, Takamasa Momose, Ilsa R. Cooke

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Motivated by recent detections of several aromatic nitriles in Taurus Molecular Cloud 1, we report laboratory and theoretical investigations of the vibrational spectroscopy and photochemistry of singly and doubly cyanosubstituted benzene in solid para-hydrogen matrices. We compare the photochemistry of cyanobenzene (benzonitrile) and three dicyanobenzene isomers initiated by excitations at 193 nm. In addition, we report the photochemistry of deuterated cyanobenzene (d5-cyanobenzene), enabling us to determine the major products produced during the cyanobenzene photodissociation. The major products observed in the photolysis of all the nitriles are HCN and HNC, which are likely produced by hydrogen abstraction from para-hydrogen by the …

Amorphous Calcium Phosphate Maintains Casein Microarchitecture While Modulating Bacterial Growth Kinetics, Vuk Uskoković, Michael Ibba, Lorenzo Eugenio Leiva

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Casein, the primary source of protein in ruminant milk, represents a family of proteins that self-assemble into globules composed of finer spherical subunits and stabilized by calcium phosphate (CP) nanoparticles. These globules act as holdase-type chaperones for unfolded or partially folded proteins, preventing their aggregation. Simultaneously, by integrating CP nanoparticles, they enable the bioavailability of calcium and phosphate beyond their solubility limits, thereby enhancing the nutritional value of milk. Using a range of physicochemical and biological characterization techniques, including scanning and transmission electron microscopy, organic and inorganic elemental analyses, SDS-PAGE, and vibrational, UV/Vis and NMR spectroscopies, it is demonstrated that …

Cultivating Collaboration In Biomolviz: Key Attributes For Building A Stem Educator Community Of Practice, Pamela S. Mertz, Charmita Burch, Roderico Acevedo, Josh T. Beckham, Didem Vardar-Ulu, Kristin M. Fox, Lauren A. Genova, Rachel M. Mitton-Fry, Swati Agrawal, Daniel R. Dries, Kristen Procko

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

BioMolViz is an educational community of practice (CoP) focused on creating resources to improve biomolecular visual literacy instruction and assessment. The community of life science instructors developed in three phases, beginning with a small Core Team that emerged from a conference session and established the domain of interest for the CoP. In-person workshops, supported by short-term funding, drove the initial expansion of the community and the development of shared activities in Phase 2. This CoP was sustained through intentional choices about how members interact, collaborate, and share work. As the community matured in Phase 3, it was supported by longer-term …

Compact 1 Ghz Electron Paramagnetic Resonance Spectrometers For Preclinical Imaging Studies, Tanden A. Hovey

Electronic Theses and Dissertations

Magnetic resonance is one of the most generally useful scientific techniques. New horizons of understanding are revealed as technological advances make possible explorations of nuclear spins and electron spins at higher and lower magnetic fields and electromagnetic frequencies. While the greatest current effort is on ever higher magnetic fields and microwave frequencies, both in nuclear magnetic resonance (NMR) and electron paramagnetic resonance (EPR), the Eaton lab focusses on developing high signal-to-noise performance EPR at low microwave frequencies. EPR provides information about O2, pH, viscosity, glutathione concentrations, and reactive oxygen species in living organisms that MRI cannot. To yield clinically or …

The Computed Microwave Spectrum Of The Protonated Fullerene C60H+, Laszlo Nemes, Jos Oomens, Vincent J. Esposito, Vincent Boudon, Alexander G. G. M. Tielens

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

The largest known molecule in the interstellar medium of galaxies, C₆₀, has been detected in its neutral and cationic form through its vibrational, UV-driven fluorescence emission spectrum and its electronic absorption spectrum, respectively. The detection of several polycyclic aromatic hydrocarbon molecules through their pure rotation spectrum in cold, dense, molecular cloud cores suggests that C₆₀ might be present in these environments as well. The low flux of UV pumping photons in molecular cloud cores and the absence of suitably bright background stars, make detection of C₆₀ and its cation through the commonly used methods impractical. As …

Detection Of C60 Combination Bands In The Near-Ir Spectrum Of Tc 1, Morgan M. Giese, Vincent J. Esposito, Simon Van Schuylenbergh, Jan Cami, Els Peeters, Charmi Bhatt, Dries Van De Putte, A. G. G. M. Tielens, Michael J. Barlow, Jeronimo Bernard-Salas, Alessandra Candian, Bryan Changala, Nick L. J. Cox, Harriet L. Dinerstein, D. A. García-Hernández, Marco A. Gómez-Muñoz, Kay Justtanont, Kathleen E. Kraemer, Eric Lagadec, Arturo Manchado, Ana Monreal Ibero, Raghvendra Sahai, Ameek Sidhu, G. C. Sloan, N. C. Sterling, Jeremy R. Walsh, Roger Wesson, Joshua Cole Whitman, Albert Zijlstra

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

We report the detection of a set of new near-infrared emission features between 3.5 and 5.2 μm in JWST/NIRSpec observations of Tc 1, the planetary nebula known for displaying the cleanest and most prominent mid-infrared cosmic fullerene spectrum. These broad features share the same spatial distribution as the well-known C₆₀ and C₇₀ mid-infrared emission bands, peaking in an asymmetric ring approximately 5″–6″ from the central star. Through comparison with new anharmonic quantum chemical calculations, we demonstrate that these features arise from C₆₀ combination bands, marking their first detection in an astrophysical environment. The total energy radiated …

Oer Organic Chemistry I Lab Manual, Ji Kim

Open Educational Resources

This Organic Chemistry I Lab Manual presents ten inquiry-based modules that integrate green chemistry principles into every stage of the microscale laboratory experience. Students use Kontes microscale glassware to perform essential techniques, including distillation, recrystallization, extraction, chromatography, and nucleophilic substitution reactions. Each module features standardized learning objectives, pre-lab questions, microscale procedures, data tables, and post-lab analysis. Green Chemistry Connections explicitly links each experiment to the Twelve Principles, emphasizing waste prevention, safer solvents, renewable feedstocks, and accident reduction. From isolating caffeine from tea and lycopene from tomato paste to synthesizing cyclohexene via E1 elimination, students learn classical organic chemistry through an …

The Influence Of Fermentation Duration And Secondary Fermentation Conditions On The Bioactive Compound Profile Of Kombucha, Jordan Vereen

Honors Theses

Kombucha is a fermented sweet tea produced using a symbiotic culture of bacteria and yeast (SCOBY) and has gained widespread popularity due to its proposed health benefits. Kombucha has been studied to understand these advantages in cardiovascular support, improved metabolism, increased antioxidant effects, enhanced antimicrobial properties, and even potentially slowing the progression of certain diseases. Despite its increasing popularity, the way in which the specific bioactive compounds responsible for these effects and the fermentation conditions that influence their production remain unclear. The present study, conducted in collaboration with Dr. Budner, focuses on quantifying bioactive compounds in kombucha to better understand …

Taking A Deeper Look: Attributing Tonal Values Of Photolumens To Their Emulsions Using Scanning Electron Microscopy, Anna M. Moore

All Theses

This thesis examines whether tonal variation in photolumens made with historic silver gelatin photographic papers can be linked to differences in elemental composition. Photolumens are cameraless photographic images created by placing objects directly on light-sensitive paper and exposing them to ultraviolet light. Because expired and historic darkroom papers often produce unpredictable colors and tones, this study asks whether visually defined tonal groups also show measurable chemical differences.

Twenty historic paper samples were exposed, documented, and sorted into five tonal groups based on visible image characteristics. Each sample was then analyzed using scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM-EDS) …

Urea-Based Boronium Salts As Antimicrobial Agents, Gabriel Allen Merchant

Honors Theses

Quaternary ammonium compounds (QACs) are widely used in disinfectants due to their ability to inhibit the growth of and eliminate microbes. The potency, broad-spectrum activity, and low cost of QACs have made them a cornerstone of modem hygiene. In recent years, QACs have garnered many health and safety concerns due to their overuse and subsequent accumulation in the environment. The increased use of QACs has further led to an increase in antimicrobial-resistant bacteria, making the synthesis of novel antibacterial compounds vital to combat this growing threat. Recent advances in boronium salts offer a unique alternative to address these adverse effects. …

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 …

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 …

Elucidating The Structure And Binding Nature Of Thianaphthene Dimers Using Gas-Phase Infrared Spectroscopy, Gaia Zucali, Vincent J. Esposito, Sandra Brünken, Piero Ferrari

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Crucial for many biological systems, in astrochemistry, and for fundamental chemistry in general, the conformations adopted by weakly bound complexes of polycyclic aromatic hydrocarbons (PAHs) have been the focus of debate for decades. Still, there are great challenges in forming such complexes in the laboratory, measuring accurate spectroscopic information sensitive to structure, and computing molecular properties for systems subtly bound by dispersive interactions. Here, we employ a combination of gas-phase infrared spectroscopy with extensive density functional theory (DFT) calculations to unambiguously determine the preferred conformation adopted by dimers of neutral thianaphthene, a PAH composed of one six- and one five-membered …

Radicals Transforming Organic Matter: Implications For Non-Pyrogenic Black Carbon And Nitrogen Formation, Molecular Dynamics In Tropical Soils, And Lignin Valorization, João Vitor Dos Santos

Chemistry & Biochemistry Theses & Dissertations

Radicals drive the transformation of organic matter in natural and engineered systems, altering its structure, reactivity, and stability. Condensed aromatic carbon (ConAC) and condensed aromatic nitrogen (ConAN) are among the most persistent forms of organic matter in soils and are traditionally interpreted as products of biomass burning. This dissertation challenges the long-standing assumption that these materials are exclusively pyrogenic, showing that iron-mediated radical chemistry can generate condensed aromatic structures under ambient conditions.

Chapters II and III show that Fenton-like radical oxidation of lignin-rich biomass produces condensed aromatic structures compositionally similar to pyrogenic black carbon and black nitrogen when assessed with …

Quantifying Nutrient Fluxes Across The Sediment-Water Interface In The Lafayette River Estuary, Adriana E. Amrhein

OES Theses and Dissertations

The Lafayette River, a shallow, eutrophic tributary of the Chesapeake Bay, experiences seasonal harmful algal blooms (HABs). While management efforts focus on reducing external nutrient inputs, internal loading from benthic sediments remains poorly constrained. This study quantifies spatial and seasonal variability in nutrient and radium isotope fluxes across the sediment–water interface at three sites where HABs are known to initiate and represent contrasting sediment textures and hydrodynamic conditions. Sediment cores and porewater samples were collected in summer 2023 and winter 2024 to measure grain size, porosity, dissolved nutrients (NH₄⁺, NOₓ⁻, PO₄³⁻), and radionuclide activities (²²⁴Ra and ²²⁸Th). Radium isotope disequilibrium …

Synthesis And Characterization Of Transition Metal Carbide (Max) And Mxene Nanoflakes For Energy Storage And [email protected], Srikanth Ragunath B Mr

Theses and Dissertations

Rapid growth in population and industrialization created a huge demand for superior energy storage devices. Thus, the researchers are in constant search of developing exotic materials towards energy harvesting and storage devices. Batteries, supercapacitors, and fuel cells received a great attention to meet the global demand for energy storage. Among them, supercapacitors are widely preferred as energy storage devices due to higher power density, longer cycle life, and fast charging. The performance of the supercapacitors highly depends on the choice of electrode materials and electrolyte.

Recently, “MXenes”  a new class of layered a new class of layered a new …

Spectroscopy And Photochemistry Of The Astrochemical Molecules Sicp And Alcp, Vincent J. Esposito, Tarek Trabelsi, Rebecca Firth, Ryan C. Fortenberry, Joseph S. Francisco

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Through characterization of the electronic excited-state topology, linear-SiCP is predicted to be photostable in the UV region, whereas linear-AlCP is predicted to undergo photodissociation to form Al+CP products after absorption of light in the 200–250 nm range, representing a catalytic process for freeing aluminum molecules from a solid dust grain. Both SiCP and AlCP are predicted to have electronic transitions with large absorption cross sections (∼10^–17 cm²) and to undergo fluorescence from bound excited states. The total electronic absorption spectrum is provided to inform electronic spectroscopy experiments. Silicon (SiC) and aluminum (Al₂O₃) dust …