Physical Sciences and Mathematics Commons^™

2022 Scas Annual Meeting Program And Bulletin

Journal of the South Carolina Academy of Science

No abstract provided.

Table Of Contents

Journal of the South Carolina Academy of Science

No abstract provided.

Environmental Bacteriophage Detection On Coastal Carolina University Campus, Madison Gentilo, Hailey Oldfield, Gavin Ockert, Paul E. Richardson

Journal of the South Carolina Academy of Science

Bacteriophages are viruses that infect bacteria. These viruses are found ubiquitously in the environment and are more abundant than any living organism on Earth, including bacteria. Eleven sites are designated for weekly sample collection on the campus of Coastal Carolina University. Water samples are filtered and amplified using strains of E. coli B and E. coli K12 to allow potential coliphages in the sample to proliferate to detectable levels. Plaque assays are used as a microbial screen for the presence of bacteriophage. Samples that test positively using the microbial test are analyzed through a molecular test using PCR to identify …

3,6-Dimethoxyxanthone From 2,2’,4,4’- Tetrahydroxy-Benzophenone Via Microwave-Assisted Annulation, Sarah E. Knisely, Faith R. Rosario, Salem F. Gebeyehu, Paige E. Heiple, Robert E. Lee Sr

Journal of the South Carolina Academy of Science

Xanthones are tricyclic aromatic compounds that have multiple pharmacological uses due to their anti-tumor, antioxidant, anti-inflammatory, anti-bacterial, and potentially chemopreventive properties. The target of this research was to optimize a two-step synthesis of 3,6-dimethoxyxanthone (3) from 2,2’,4,4’-tetrahydroxy-benzophenone (1) via microwave-assisted (200 °C, 30-40 min., 150 W) sodium acetate-catalyzed annulation. The product, 3,6-dihydroxyxanthone (2), was then methylated to (3) using dimethyl sulfate (DMS) and sodium carbonate in acetone at reflux. The product yields were 93% (>99% purity) for (2) and 94% (>99% purity) for (3). Characterization was accomplished using ¹H NMR, FTIR, melting point, TLC, HPLC, and GCMS. …

The Effects Of Human Behavioral Changes Due To The Covid-19 Pandemic On The Reservoir Of Lytic Escherichia Coli And Staphylococcus Aureus Bacteriophage On Humans At A South Carolina University, Korinne M. Swanson, Owen R. Smith, Paul E. Richardson

Journal of the South Carolina Academy of Science

Bacteriophages are viruses, whose unique ability to infect and lyse bacterial cells may provide valuable insight for evading the repercussions of a post-antibiotic era in medicine. This study isolated and characterized Escherichia coli and Staphylococcus aureus bacteriophage on students and faculty at Coastal Carolina University as a means to understand the viability of human bacteriophage reservoirs for bacteriophage therapy. From September 2021 to March 2022, nasal and postauricular swab samples and a behavioral survey were collected from ninety-three randomly selected participants. Additionally, sixteen participants contributed nasal and postauricular swab samples and a behavioral survey on a monthly basis in a …

Reconstruction Of Exchange–Correlation Potentials From Their Matrix Representations, Yan Oueis, Viktor N. Staroverov

Chemistry Publications

Within a basis set of one-electron functions that form linearly independent products (LIPs), it is always possible to construct a unique local (multiplicative) real-space potential that is precisely equivalent to an arbitrary given operator. Although standard basis sets of quantum chemistry rarely form LIPs in a numerical sense, occupied and low-lying virtual canonical Kohn–Sham orbitals often do so, at least for small atoms and molecules. Using these principles, we construct atomic and molecular exchange–correlation potentials from their matrix representations in LIP basis sets of occupied canonical Kohn–Sham orbitals. The reconstructions are found to imitate the original potentials in a consistent …

Contra-Thermodynamic Halolactonization Of Lactam-Tethered 5-Aryl-4(E)-Pentenoic Acids For The Flexible And Stereocontrolled Synthesis Of Fused Lactam-Halolactones, Timothy K. Beng, Claire Borg, Morgan J. Rodriguez

All Faculty Scholarship for the College of the Sciences

Halolactonization of alkenoic acids enables the construction of oxygen-heterocycles via intramolecular halonium-induced nucleophilic addition. Although the literature is currently inundated with halolactonizations of 5-aryl-4(E)-pentenoic acids that predictably afford the 6-endo cyclization adducts, methods that reliably alter the innate regioselectivity bias to instead deliver the thermodynamically less favored 5-exo cyclization products are relatively rare. Here, we attempt to bridge this gap and have found mild conditions for contra-thermodynamic halolactonization of lactam-tethered 5-aryl-4(E)-pentenoic acids that lead to the formation of trans-fused lactam-γ-lactones. The natural proclivity for these 5-aryl-4(E)-pentenoic acids to undergo 6-endo cyclization is overridden and 5-exo-trig cyclization predominates. The success of …

Direct Measurement Of Stokes–Einstein Diffusion Of Cowpea Mosaic Virus With 19 Μs-Resolved Xpcs, Kacper Switalski, Jingyu Fang, Luxi Li, Miaoqi Chu, Erik Sarnello, Pete Jemian, Tao Li, Qian Wang, Qingteng Zhang

Faculty Publications

Brownian motion of Cowpea mosaic virus (CPMV) in water was measured using small-angle X-ray photon correlation spectroscopy (SA-XPCS) at 19.2 mu s time resolution. It was found that the decorrelation time tau(Q) = 1/DQ(2) up to Q = 0.091 nm(-1). The hydrodynamic radius R-H determined from XPCS using Stokes-Einstein diffusion D = kT/(6 pi eta R-H) is 43% larger than the geometric radius R-0 determined from SAXS in the 0.007 M K3PO4 buffer solution, whereas it is 80% larger for CPMV in 0.5 M NaCl and 104% larger in 0.5 M (NH4)(2)SO4, a possible effect of aggregation as well as …

Solvation Of Large Polycyclic Aromatic Hydrocarbons In Helium: Cationic And Anionic Hexabenzocoronene, Miriam Kappe, Florent Calvo, Johannes Schöntag, Holger F. Bettinger, Serge Krasnokutski, Martin Kuhn, Elisabeth Gruber, Fabio Zappa, Paul Scheier, Olof E. Echt

Faculty Publications

The adsorption of helium on charged hexabenzocoronene (Hbc, C₄₂H₁₈), a planar polycyclic aromatic hydrocarbon (PAH) molecule of D_6h symmetry, is investigated by a combination of high-resolution mass spectrometry and classical and quantum computational methods. The ion abundance of He_nHbc⁺ complexes versus size n features prominent local anomalies at n = 14, 38, 68, 82, and a weak one at 26, indicating that for these “magic” sizes the helium evaporation energies are relatively large. Surprisingly, mass spectra of anionic He_nHbc^– complexes feature a different set of anomalies, namely at …

Investigating The Mechanism Of Protein And Peptide Electrospray Ionization, Elnaz Aliyari

Electronic Thesis and Dissertation Repository

Electrospray ionization (ESI) mass spectrometry (MS) is widely used for the detection and characterization of various analytes. However, many fundamental aspects of the ESI process remain poorly understood. Using molecular dynamics (MD) simulations, MS, and ion mobility spectrometry (IMS), this thesis sheds light on the mechanisms whereby gaseous analyte ions are formed from highly charged ESI nanodroplets. After a general introduction (Chapter 1), Chapter 2 focuses on the ion evaporation mechanism (IEM), i.e., the ejection of analyte ions from the droplet surface. The IEM is well established for low MW compounds, but it has remained contentious whether this pathway is …

High Performance Liquid Chromatography (Hplc) For Ampicillin And Cefuroxime, Patrick Mcinerney, Richard Martoglio

Annual Student Research Poster Session

Appropriate levels of an active pharmaceutical ingredient (API) in medicines must be present in a medical product for the patient to receive therapeutic value. High performance liquid chromatography (HPLC) was used to develop a methodology to test for the API in Ampicillin and Cefuroxime drugs. Following the regulations of the Distributed Pharmaceutical Analysis Lab (DPAL) out of Notre Dame system sustainability requirements linearity, precision, accuracy/range, spike/degraded spike, limit of detection /quantitation, tailing factor, and number of theoretical plates were experimentally determined to meet the excepted standards.

Impact Of Urea On Size And Red-Edge Emission Spectroscopy Of Reverse Micelles, Tran Nguyen, Nancy E. Levinger, Bridget Gourley Ph.D

Annual Student Research Poster Session

We use reverse micelles (RMs) as our model system to study the impact of osmolytes on water at the nanoscale. Reverse micelles are characterized by w0 = [polar component]/[surfactant]. In our experiment, we focus on 5 different w0 (w0 = 1, 5, 10, 20, 40) and 3 concentrations of urea (0.5M, 1M, 2M). The Dynamic Light Scattering (DLS) illustrates a linear relationship between reverse w0 (the ratio) and size. Additionally, the DLS data indicates that the impact of osmolytes on size for small reverse micelles is not significant. Furthermore, Red-Edge Emission Spectroscopy shows a bigger impact on emission for smaller …

Visualization For Better Learning In Chem 120, Ngoc (Valerie) Tran, Jeff Hansen Ph.D

Annual Student Research Poster Session

Many concepts in organic chemistry relate to spatial reasoning and the ability to translate two-dimensional representations into a three-dimensional mental image. It is critical that students gain a thorough understanding of visualizing atoms, orbitals and their interactions in three dimensions. By developing an E-book with computer graphics, 3D animations, H5P films, and online apps, we hope to enhance Depauw students' learning experiences in the CHEM 120 course. In this project, we would like to demonstrate 3D representations of chemical concepts to help students form these 3D mental images from a 2D surface. The process includes concept developing, storyboarding, 2D and …

Method Development For The Analysis Of Pharmaceuticals Using High Performance Liquid Chromatography, To Uyen (Anita) Nguyen, Richard Martoglio Ph.D

Annual Student Research Poster Session

Since 2013, there have been 1500 reports of counterfeit drugs to WHO, especially from African, American, and European regions 1. Tackling the problem of poor drug quality, the Distributed Pharmaceutical Analysis Lab (DPAL) provides a quality analysis to quantify active pharmaceutical ingredient contents with a goal to trigger a report to the MRA or WHO2. With the support of DPAL, we would like to perform a series of chromatography experiments using the HPLC in order to identify and quantify the active pharmaceutical ingredients (API) of Amoxicillin and Ciprofloxacin.

Chemweb: A 2d Molecular Builder Game, Suleman Bashir Baloch, Jeff Hansen Ph.D

Annual Student Research Poster Session

The research is based on the development of a 2D molecular builder game for CHEM 120 students. The game allows students to draw and check their structures for a given formula against a database of possible correct structures. The game consists of 8 levels, each based on drawing the maximum possible isomers from a given chemical formula. It is created as a web-based application on React.js. The project shall allow greater liberty and ease to students in drawing structures. In addition, they shall be able to perform self-check for drawn structures which will significantly minimize the assistance required from instructors …

Development Of A Method For Evaluating Absorption Spectra Irregularities: 3-Methylcyclopentanol And 4-Methylcyclohexanol

Journal of Interdisciplinary Undergraduate Research

Accurate rate constant values are critical for understanding chemical reaction pathways involving cyclopentenyl and cyclohexenyl cation intermediates. One approach for determining this essential kinetic information follows the time rate of change of such cations using UV-visible spectrophotometry. However, the obtained absorption spectra often show asymmetric irregularities such as shoulders due to interfering side reactions. The aim of this exploratory study was to develop a method of interpreting UV-visible spectra that provides accurate rate constant values in addition to clarifying the cause of signal abnormalities. In this investigation, changes in spectra of the cation intermediates were followed over the course of …

The Formation Of Monosubstituted Cyclopropenylidene Derivatives In The Interstellar Medium Via Neutral-Neutral Reaction Pathways, Athena R. Flint, Ryan C. Fortenberry

Faculty and Student Publications

Five substituted cyclopropenylidene derivatives (c-C3HX, X = CN, OH, F, NH2), all currently undetected in the interstellar medium (ISM), are found herein to have mechanistically viable, gas-phase formation pathways through neutral-neutral additions of ·X onto c-C3H2. The detection and predicted formation mechanism of c-C3HC2H introduces a need for the chemistry of c-C3H2 and any possible derivatives to be more fully explored. Chemically accurate CCSD(T)-F12/cc-pVTZ-F12 calculations provide exothermicities of additions of various radical species to c-C3H2, alongside energies of submerged intermediates that are crossed to result in product formation. Of the novel reaction mechanisms proposed, the addition of the cyano radical …

Thiophene Substituted 1,3,5-Triazines As Building Blocks For Liquid Crystals, Mojtaba Samiei Alalani

Electronic Theses and Dissertations

Discotic liquid crystals (DLCs), due to their self-organizing and self-healing properties, have been used in organic electronic devices. Generally, DLCs consist of a rigid central aromatic core that is substituted with peripheral flexible chains. Nanosegregation between their conjugated cores and the flexible sidechains often generates π-π columnar stacks that show a high charge carrier mobility. This thesis explores trithiothiphene-1,3,5-triazine based molecules with conjugated but conformationally flexible cores as building blocks for DLCs. Previous work has shown that these C3-symmetric (star-shaped) compounds with alkyl chains directly attached to the three thiophenes are not mesomorph. Studied here are derivatives with thioethers as …

Advanced Substrates For Wearable And Printed Electronics, Sara Mechael

Electronic Theses and Dissertations

This dissertation describes the development of elastomer and paper-based electronics, addressing application-specific challenges in the development of wearable electronics and smart packaging through strategic substrate design.

Chapters 2 and 3 describe the patterned, solution-based metallization of a commercially available, disposable glove to fabricate a wearable strain sensing array. Chapter 2 details the characterization and implementation of this ready-to-wear strain sensing glove. The glove garment acts as a convenient vehicle to carry and easily apply the strain sensing array to the hand joints, while the surface roughness of the glove facilitates the formation of a reticular cracking network in the overlying …

Cultivating Teacher Expertise In The Landscape Of Green Chemistry: The Development Of Pedagogical Content Knowledge In Beyond Benign’S Lead Teacher Program, Philip Charles Nahlik

Dissertations

Chemistry Education, Green Chemistry, Pedagogical Content Knowledge, Professional Learning Communities, Sustainability, Teacher Training

Investigation Of Carbon Dioxide Oxidation Reaction Pathways On Rh(111) Via Reflection Absorption Infrared Spectroscopy (Rairs), Elizabeth A. Jamka

Dissertations

CO oxidation, RAIRS, Rh(111), Surface Science, UHV

Using Ftir-Atr And Chemometric Methods To Detect Sucrose Adulteration In Commercial Honey Samples, Dylan T. Roberts, Kevin Kittredge

Virginia Journal of Science

Fourier transform infrared spectroscopy-attenuated total reflectance (FTIR–ATR) was used to analyze pure and adulterated honey samples. The FTIR spectra was analyzed using principal component analysis (PCA) and partial least squares (PLS) regression analysis to determine if these methods could differentiate between pure, commercial, and sucrose-adulterated honey samples. PCA showed a clear distinction between pure and adulterated honey samples. Commercial honey samples showed clustering around the unadulterated samples. PLS regression analysis correctly identified 81.8% of the standards and samples used in the PCA analysis. The five commercial samples were tested and shown to have a concentration of less than 3% adulterant, …

Determination Of Nitrate In Aqueous Media, Ebony Arauz Tellez, John Bohannon, Rebecca Mills, Virginia Tam, Isabelle Villarreal, Melissa C. Rhoten

Spring Showcase for Research and Creative Inquiry

Determining the amount of inorganic ions in aqueous media is important in the food industry and environmentally. In the environment high levels of ions like nitrate (NO₃^-), nitrite (NO2^-), and phosphate (PO₄^3-) can lead to unhealthy conditions for aquatic species. Similarly, high levels of nitrate and nitrite can cause health issues in humans. One method for determining nitrate levels in aqueous samples involves reducing the nitrate species to nitrite via a redox reaction with finely divided zinc powder followed by conversion to a diazonium salt and complexation with 1-napthylamine to form a …

Stemficohort1preinterviewdata, Rebecca L. Sansom, Bryn Stclair, Jamie Jensen, Richard West

ScholarsArchive Data

The science, technology, engineering, and mathematics faculty institute (STEMFI) is a National Science Foundation funded project designed to provide support, measurement, and training to BYU faculty developing their own student-centered curriculum.

This PDF file contains pre-institute participation interview data from the first cohort of faculty involved in the STEM faculty institute (2018).

Is It Useful? Orthophosphate Mapping Of An Excavated Cellar Of A Mid 1700’S Tavern In New London Va, Thomas M. Bender, Randy Lichtenberger

Faculty Publications and Presentations

The partially backfilled cellar of Mead’s Tavern (VDHR # 015-0120) a circa 1760’s building in New London Virginia, was studied by orthophosphate (PO₄³) mapping of the recently exposed, culturally sterile, subsoil floor. Prior studies of the cellar had exposed a hearth along with features that were speculated to be wall partitions for subdivision of the cellar. The full intended purpose for those exposed features is unknown. To further probe that exposed subsoil prior to a major engineering stabilization of the tavern’s foundation, a chemical mapping of surface PO₄^3- levels in the cellar was done. The …

Aircraft Engine Particulate Matter Emissions From Sustainable Aviation Fuels: Results From Ground-Based Measurements During The Nasa/Dlr Campaign Eclif2/Nd-Max, Tobias Schripp, Bruce E. Anderson, Uwe Bauder, Bastian Rauch, Joel C. Corbin, Greg J. Smallwood, Prem Lobo, Ewan C. Crosbie, Michael A. Shook, Richard C. Miake-Lye, Zhenhong Yu, Andrew Freedman, Philip D. Whitefield, Claire E. Robinson

Chemistry Faculty Research & Creative Works

The use of alternative jet fuels by commercial aviation has increased substantially in recent years. Beside the reduction of carbon dioxide emission, the use of sustainable aviation fuels (SAF) may have a positive impact on the reduction of particulate emissions. This study summarizes the results from a ground-based measurement activity conducted in January 2018 as part of the ECLIF2/ND-MAX campaign in Ramstein, Germany. Two fossil reference kerosenes and three different blends with the renewable fuel component HEFA-SPK (Hydroprocessed Esters and Fatty Acids Synthetic Paraffinic Kerosene) were burned in an A320 with V2527-A5 engines to investigate the effect of fuel naphthalene/aromatic …

Taking Action: Two Years After The Asp Diversity, Equity And Inclusion Committee’S Call To Action, Lesley Ann Giddings, Christine Salomon, Asp Dei Committee

Chemistry: Faculty Publications

TASP Newsletterhe three main goals of the ASP Diversity, Equity and Inclusion Committee are to (1) build a pipeline that overcomes structural barriers of entry for underrepresented groups of scientists who wish to engage in natural products research, (2) work with members of the ASP to create a more equitable, inclusive, and supportive community, and (3) recognize and highlight the contributions that members from underrepresented communities make to the ASP. In the summer of 2020, we published an article for the ASP Newsletter that described a series of actions to support these three goals. Here we provide an update on …

Symmetry Breaking Charge Transfer In Dna-Templated Perylene Dimer Aggregates, Katelyn M. Duncan, Donald L. Kellis, Jonathan S. Huff, Matthew S. Barclay, Jeunghoon Lee, Daniel B. Turner, Paul H. Davis, Bernard Yurke, William B. Knowlton, Ryan D. Pensack

Chemistry and Biochemistry Faculty Publications and Presentations

Molecular aggregates are of interest to a broad range of fields including light harvesting, organic optoelectronics, and nanoscale computing. In molecular aggregates, nonradiative decay pathways may emerge that were not present in the constituent molecules. Such nonradiative decay pathways may include singlet fission, excimer relaxation, and symmetry-breaking charge transfer. Singlet fission, sometimes referred to as excitation multiplication, is of great interest to the fields of energy conversion and quantum information. For example, endothermic singlet fission, which avoids energy loss, has been observed in covalently bound, linear perylene trimers and tetramers. In this work, the electronic structure and excited-state dynamics of …

Computational Investigation Into Heteroleptic Photoredox Catalysts Based On Nickel(Ii) Tris-Pyridinethiolate For Water Splitting Reactions, Avik Bhattacharjee, Dayalis S.V. Brown, Trent E. Ethridge, Kristine M. Halvorsen, Alejandra C. Acevedo Montano, Theresa M. Mccormick

Chemistry Faculty Publications and Presentations

This work demonstrates a strategy to fine-tune the efficiency of a photoredox water splitting Ni(II) tris-pyridinethiolate catalyst through heteroleptic ligand design using computational investigation of the catalytic mechanism. Density functional theory (DFT) calculations, supported by topology analyses using quantum theory of atoms in molecules (QTAIM), show that the introduction of electron donating (ED) −CH3 and electron withdrawing (EW) −CF₃ groups on the thiopyridyl (PyS–) ligands of the same complex can tune the pK_a and E0, simultaneously. Computational modeling of two heteroleptic nickel(II) tris-pyridinethiolate complexes with 2:1 and 1:2 ED and EW −CH₃ and −CF_{3 …}

Evaluating The Impact Of Submarine Groundwater Discharge On Nutrients And Trace Elements In Coastal Systems: The Examples Of The Tuckean Swamp (Australia) And The Mississippi Sound (Usa), Amy Moody

Dissertations

Submarine groundwater discharge (SGD) is the advective flow of both fresh terrestrial groundwater and recirculating seawater through aquifer sediments, which is released into the coastal ocean. In this dissertation, I evaluated the impact of SGD on the distributions and input of trace metals and nutrients. In the Tuckean Swamp, an estuary in Australia dominated by coastal acid sulfate soils, I determined the impact of groundwater on Ba and U during the flood season, when the local aquifer is flushed out after a rapid increase in water table elevation. For Ba and U, groundwater contributed up to 18 and 66 % …