Digital Commons Network^™

Raw Data For High Entropy Stabilized Platinum Diborides For Poison-Resistant Catalysis, Michael Yeung, Ting Wang

Chemistry Department Faculty Scholarship

Raw data for the publication High-Entropy-Stabilized Platinum Diborides for Poison-Resistant Catalysis including Powder X-ray Diffraction and Nuclear Magnetic Resonance data.

Abstract for publication:

Alloying and solid-solution formation is a powerful technique that enhances and adds properties through elemental mixing, but unfortunately, some elements simply cannot mix as their chemical nature prevents a thermodynamically stable structure. For example, the inherent nobility of platinum group metals does not favor bond formation and precludes their incorporation into higher (boron-rich) metal borides. Here, we demonstrate that when using five or more constituents, the higher mixing entropy will overcome these chemical limitations and form a …

Effects Of Spontaneous Curvature On Interfacial Adsorption And Collapse Of Phospholipid Monolayers, Bret A. Brandner, Shankar B. Rananavare, Stephen B. Hall

Chemistry Faculty Publications and Presentations

To function effectively, pulmonary surfactant must adsorb rapidly to the alveolar air/water interface but avoid collapse from the surface when compressed to high interfacial densities. Prior studies show that phospholipids in the cylindrical monolayers of the inverse hexagonal (HII) phase adsorb quickly. The monolayers have negative curvature, defined by the concave shape of the hydrophilic face. Formation of the HII structures, however, involves significant disruption of chain-packing. Samples with significant spontaneous curvature, formed in the absence of applied force, may nonetheless have lamellar structures that optimize chain-packing. The experiments here tested whether planar lamellar bilayers formed by phospholipids with negative …

Local Hydroclimate Alters Interpretation Of Speleothem Δ18o Records, E. W. Patterson, V. Skiba, A. Wolf, M. L. Griffiths, D. Mcgee, T. N. Bùi, M. X. Trần, T. H. Đinh, Q. Đỗ-Trọng, Gregory R. Goldsmith, V. Ersek, K. R. Johnson

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Oxygen isotopes (δ¹⁸O) are the most commonly utilized speleothem proxy and have provided many foundational records of paleoclimate. Thus, understanding processes affecting speleothem δ¹⁸O is crucial. Yet, prior calcite precipitation (PCP), a process driven by local hydrology, is a widely ignored control of speleothem δ¹⁸O. Here we investigate the effects of PCP on a stalagmite δ¹⁸O record from central Vietnam, spanning 45 – 4 ka. We employ a geochemical model that utilizes speleothem Mg/Ca and cave monitoring data to correct the δ¹⁸O record for PCP effects. The resulting record …

Conformational Cycle Of A Protease-Containing Abc Transporter In Lipid Nanodiscs Reveals The Mechanism Of Cargo-Protein Coupling, Ruojiing Zhang, Kevin L. Jagessar, University Of Arkansas, Fayetteville, Adithya Polasa, Richard A. Stein, Mahmoud Moradi, Erkan Karakas, Hassane S. Mchaourab

Chemistry & Biochemistry Faculty Publications and Presentations

Protease-containing ABC transporters (PCATs) couple the energy of ATP hydrolysis to the processing and export of diverse cargo proteins across cell membranes to mediate antimicrobial resistance and quorum sensing. Here, we combine biochemical analysis, single particle cryoEM, and DEER spectroscopy in lipid bilayers along with computational analysis to illuminate the structural and energetic underpinnings of coupled cargo protein export. Our integrated investigation uncovers competitive interplay between nucleotides and cargo protein binding that ensures the latter’s orderly processing and subsequent transport. The energetics of cryoEM structures in lipid bilayers are congruent with the inferred mechanism from ATP turnover analysis and reveal …

Air-Stable Palladium N-Heterocyclic Carbene Based Ccc-Nhc Pincer Complexes: Synthesis, Characterization, Photophysical And Raman Vibrational Studies, And Dft Studies, Plus Observation Of An Abnormal Carbene Pincer, Jason A. Denny, Georgette M. Lang, Shane Autry, Vivek Dixit, Tyler L. Woodby, Annie Mcclellan, Jaclyn M. Trate, Nathan I. Hammer, Charles Edwin Webster, Thedford K. Hollis

CAS Publications

A series of CCC-NHC pincer Pd(II)X complexes, where X = Cl, Br, or I, were synthesized by a metalation/transmetalation reaction sequence and characterized by NMR and Raman spectroscopy, photophysical studies, X-ray crystallography, and DFT computational studies. This is the first detailed report of the CCC-NHC pincer Pd complexes analogous the previously reported Pt analogs. Photophysical measurements show that by varying the X ligand, the emission wavelength can be tuned. The chloride complex is a water and air stable blue emitter with a quantum yield of 46% and all three complexes have photostabilities >90%. A combined DFT and TD-DFT study has …

Road Signs Detection Using Ssd Mobilenetv2, Zahraa Salah Dhaif, Nidhal K. El Abbadi

Karbala International Journal of Modern Science

One of the most critical challenges for self-driving vehicles is accurately identifying traffic signs, which are essential for self-navigation and decision-making. Systems for the detection and recognition of road signs play a crucial role in this process by providing vital information for the vehicle's decision-making. This study proposes an approach for road sign identification and recognition utilising the TensorFlow Object Detection API and the SSD MobileNet V2 FPN Lite model.

In this proposal, we combine the efficiency and accuracy of SSD with the lightweight architecture of MobileNet to achieve excellent performance in object detection benchmarks while maintaining a small model …

Effect Of Electronegativity On Environmentally Persistent Free Radical (Epfr) Formation, Persistence, And Toxicity On Transition Metal Oxides, Syed Monjur Ahmed

LSU Doctoral Dissertations

Environmentally persistent free radicals (EPFRs) are a group of emerging environmental pollutants. Owing to their resonance structures, EPFRs have significantly higher lifetimes than typical free radicals, and can induce the formation of reactive oxygen species (ROS) known to cause pulmonary and cardiovascular dysfunction. EPFRs form by the adsorption of organic precursors on a transition metal oxide (TMO) surface and exhibit enough stability to cause negative health and environmental effects. While aromatic and substituted aromatic precursors form EPFRs on TMO surface at elevated temperatures and numerous substituted organics are ubiquitous in various industrial processes and household products, studies have largely overlooked …

Microwave-Assisted Hydrothermal Synthesis Of Photocatalytic Truncated-Bipyramidal Tio2/Ti3cn Heterostructures Derived From Ti3cn Mxene, Muhammad Abiyyu Kenichi Purbayanto, Madhurya Chandel, Dominika Bury, Anna Wójcik, Dorota Moszczyńska, Anika Tabassum, Vadym Mochalin, Michael Naguib, Agnieszka Maria Jastrzębska

Chemistry Faculty Research & Creative Works

TiO₂/MXene heterostructure has garnered significant interest as a photocatalyst due to its large surface area and efficient charge carrier separation at the interface. However, current synthesis methods produce TiO₂ without clear crystal faceting and often require complicated postprocessing step, limiting its practical applications. We demonstrate a facile and controlled microwave-assisted hydrothermal synthesis for transforming multilayered Ti₃CN MXene to a truncated-bipyramidal TiO₂/Ti₃CN heterostructure. The resulting TiO₂ nanocrystals at the Ti₃CN surface exhibited crystalline anatase truncated bipyramids, exposing {001} and {101} facets. We further tailored an indirect optical band gap …

Trichloroethylene (Tce) Metabolite S-(1,2-Dichlorovinyl)-L-Cysteine (Dcvc) Inhibits Lps-Stimulated Cxcl-2 Production In Thp-1 Cells, Erica Boldenow, Karena Moleakunnel, Audrey Luce, Lyric Johnson, Eleanor Scheeres

University Faculty Publications and Creative Works

Michigan Society of Toxicology Fall 2024 Meeting

Intelligrader: A Framework For Automatic Short Answer Grading, Inconsistency Check And Feedback In Educational Context - Conception, Implementation And Evaluation, Paradesi Sree Lakshmi, Jay B. Simha, Rajeev Ranjan

Karbala International Journal of Modern Science

Automatic Short Answer Grading (ASAG), an escalating realm in natural language understanding, constitutes a focal point of research within the broader field of learning analytics. Over time, many ASAG solutions have been proposed to address the difficulties in teaching. However, no work addressed three crucial aspects of evaluation together, i.e., i) automatic evaluation of brief subjective/descriptive answers written in English, ii) identifying the evaluation inconsistency, and iii) provision of providing feedback about inconsistent evaluation to the evaluator. The current work proposes IntelliGrader, a comprehensive ASAG system that addresses the above-mentioned issues. Automated grading is accomplished through a model answer-based approach. …

Isolation And Characterization Of Fermenting Bacterial Isolates From Vinegar Industry Waste In Local Markets Of Wasit Province, Tayseer Shamran Al-Deresawi

Karbala International Journal of Modern Science

The use of waste in the vinegar industry is an important practice of the food industry worldwide; however, this critical practice is neglected in many parts of Iraq. According to this, the current study was conducted to isolate and characterize fermenting bacterial organisms from this waste in Wasit Province, Iraq. Samples of vinegar industry by-products were collected from local businesses. These samples were prepared by using Hestrin-Schramm (HS) medium. Two methods, direct and indirect inoculations, were followed. The purified growth was examined using morphological and biochemical tests. Moreover, PCR was employed to confirm the identity of each bacterial isolate. The …

First Demonstration Of In Vivo Pde11a4 Target Engagement For Potential Treatment Of Age-Related Memory Disorders, Shams Ul Mahmood, Jeremy Eberhard, Charles S. Hoffman, Dennis Colussi, John Gordon, Wayne Childers, Elvis Amurrio, Janvi Patel, Michy P. Kelly, David P. Rotella

Department of Chemistry and Biochemistry Faculty Scholarship and Creative Works

PDE11A4 is a target of interest for the treatment of age-related memory disorders. A previous report from our laboratories described an amide series of potent, selective PDE11A4 inhibitors that was metabolically unstable. Investigation of heterocyclic amide isosteres for the labile amide moiety revealed distinct structure-activity relationships and identified several compounds with potency comparable to the amide series. This manuscript describes the characterization of structure-activity and structure-property relationships in this set, leading to the identification of an orally bioavailable, brain-penetrant, selective and potent PDE11A4 inhibitor. Target engagement experiments demonstrated PDE11A4 inhibition in the hypothalamus of mice that was absent in PDE11A4 …

Protocol For Evaluating Anion Exchange Membranes For Nonaqueous Redox Flow Batteries, Jessica L. Tami, Md Motiur R. Mazumder, Grace E. Cook, Shelley D. Minteer, Anne J. Mcneil

Chemistry Faculty Research & Creative Works

Nonaqueous redox flow batteries often suffer from reduced battery lifetime and decreased coulombic efficiency due to crossover of the redox-active species through the membrane. One method to mitigate this undesired crossover is to judiciously choose a membrane based on several criteria: swelling and structural integrity, size and charge of redox active species, and ionic conductivity. Most research to date has focused on reducing crossover by synthesizing modified redox-active molecules and/or new membranes. However, no standard protocol exists to compare membranes and a comprehensive study comparing membranes has yet to be done. To address both these limitations, we evaluate herein 26 …

Binding Mechanism Of The Active Form Of Molnupiravir To Rdrp Of Sars-Cov-2 And Designing Potential Analogues: Insights From Molecular Dynamics Simulations., Justin Carbone, Nicholas J Paradis, Dylan Brunt, Chun Wu

College of Science & Mathematics Departmental Research

Molnupiravir, an FDA-approved nucleoside prodrug for treating COVID-19, converts into N4-hydroxycytidine triphosphate (NHC-TP), which integrates into SARS-CoV-2 RNA by its RNA-dependent RNA polymerase (RdRp) causing lethal mutations in viral proteins. Due to the risk of RdRp-mediated drug resistance and potential off-target effects on host polymerases (e.g., human polymerase II/HPolII), it is crucial to understand NHC-TP interactions at polymerase active sites for developing new, resistance-proof treatments. In this study, we used molecular dynamics (MD) simulations to probe key interactions between NHC-TP and SARS-CoV-2 RdRp and designed novel NHC-TP analogues with greater selectivity for SARS-CoV-2 RdRp over HPolII by a virtual screening …

Brownfield Topsoil Vertical Heterogeneity: Implications For Germination And Soil Microbial Functioning, Eshariah N. Dyson, Diane F. Hagmann, Cesar Idrovo, Jennifer Adams Krumins, Nina M. Goodey

Department of Chemistry and Biochemistry Faculty Scholarship and Creative Works

Soil vertical heterogeneity refers to the variation in soil properties and composition with depth. In uncontaminated soils, properties including the organic matter content and nutrient concentrations typically change gradually with depth due to natural processes such as weathering, leaching, and organic matter decomposition. In contaminated soils, heavy metals and organic contaminants can migrate vertically through leaching or root uptake and translocation by plants and macrobiota, if present, leading to vertical heterogeneity in contaminant concentrations at different depths. Contaminants can alter soil properties, and we investigated the implications of soil vertical heterogeneity for germination and microbial functioning. We collected soil from …

Examination Of Photoinduced Radicals In Two Crystal Forms Of Triphenylamine Bis-Urea Macrocycles, Md Faizul Islam, Gamage Isuri P. Wijesekera, Anmon J. Sindt, Mark D. Smith, Linda S. Shimizu

Faculty Publications

This study probes two solvates of triphenylamine (TPA) bis-urea macrocycle 1 and their activated structures to evaluate their maximum photoinduced radicals (PIRs), the subsequent decay of the radicals, and their regeneration. The hierarchical assembly of TPAs shows promise in stabilizing less substituted derivatives, potentially expanding the utility of TPAs that lack stabilizing para-substituents. Single crystal structure analysis reveals that host 1 adopts a planar conformation with the two ureas pointing in opposite directions when dimethoxyethane (DME) is encapsulated within the channel. Whereas previously, 1 adopted a bowl-shaped conformation with the two ureas pointing in the same direction (syn …

Examination Of Photoinduced Radicals In Two Crystal Forms Of Triphenylamine Bis-Urea Macrocycles, Md Faizul Islam, Gamage Isuri P. Wijesekera, Ammon J. Sindt, Mark D. Smith, Linda S. Shimizu

Faculty Publications

This study probes two solvates of triphenylamine (TPA) bis-urea macrocycle 1 and their activated structures to evaluate their maximum photoinduced radicals (PIRs), the subsequent decay of the radicals, and their regeneration. The hierarchical assembly of TPAs shows promise in stabilizing less substituted derivatives, potentially expanding the utility of TPAs that lack stabilizing para-substituents. Single crystal structure analysis reveals that host 1 adopts a planar conformation with the two ureas pointing in opposite directions when dimethoxyethane (DME) is encapsulated within the channel. Whereas previously, 1 adopted a bowl-shaped conformation with the two ureas pointing in the same direction (syn …

Efficient Phosphate Removal From Water Using Ductile Cast Iron Waste: A Response Surface Methodology Approach, Mai Hassan Dr., Nada Alkhashab Eng., Ahmed Osman Dr., Dalia A. Ali Eng

Chemical Engineering

Water scarcity is a critical issue worldwide. This study explores a novel method for addressing this issue by using ductile cast iron (DCI) solid waste as an adsorbent for phosphate ions, supporting the circular economy in water remediation. The solid waste was characterized using XRD, XRF, FTIR, and particle size distribution. Wastewater samples of different phosphate ion concentrations are prepared, and the solid waste is used as an adsorbent to adsorb phosphate ions using different adsorbent doses and process time. The removal percentage is attained through spectrophotometer analysis and experimental results are optimized to get the optimum conditions using Design …

Electrochemistry At Work: Bouncing Batteries, Bryant Corbin, James Daniel, Jade Riddle

Fall Showcase for Research and Creative Inquiry

No abstract provided.

Subterranean Medicinal Bottles Are Treasures That Reveal The Growth Of Lincoln's Early Drug Stores, Mark Griep, June Weber, Erik Schulz, Effie Athanassopoulos

Department of Anthropology: Faculty Publications

Archeologists unearthed medicine bottles embossed with the names of nine early Lincoln (Nebraska) drug stores, giving insight into the rapid growth of pharmacies and health care from the 1880s up to the Pure Food and Drug Act of 1906.

Salts Of 2-Amino-5-Iodo­Pyridinium, Benjamin A. Mukda, Diane A. Dickie, Mark M. Turnbull

Chemistry

Reaction of 2-amino-5-iodopyridine (5IAP) with concentrated HBr at room temperature yielded 2-amino-5-iodopyridinium bromide, C₅H₆IN₂⁺·Br^- or (5IAPH)Br. The complex formed pale-yellow crystals, which exhibit significant hydrogen bonding between the amino and pyridinium N - H donors and bromide ion acceptors. Halogen bonding is also observed. Similarly, reaction of 5IAP with cobalt(II) chloride in mixed HCl/HBr in 1-propanol yielded 2-amino-5-iodopyridinium (2-amino-5-iodopyridine-κN¹)bromido/chlorido(0.51/2.48)cobalt(II), (C₅H₆IN₂)[CoBr_0.51Cl_2.48(C₅H₅IN₂)] or (5-IAPH)[(5IAP)CoCl_2.48Br_0.51], as blue block-shaped crystals. Two of the three …

Enzyme Encapsulation Within The Hk97 Virus-Like Particle: An Investigation Of Substrate Inhibition Kinetics Within A Confined And Crowded Environment, Joseph B. Lively

Chemistry Theses

Substrate inhibition is a paradoxical phenomenon observed in enzyme kinetics where increasing substrate concentrations lead to a marked decrease in the rates of enzyme-catalyzed reactions. Affecting an estimated 20% of studied enzymes, substrate inhibition poses significant challenges to the understanding of their function in essential biological processes and to their exploitation in industrial and therapeutic contexts. Studies show substrate inhibition to be a real limitation in vitro and rational conclusions have been drawn to explain the relevance of substrate inhibition in the self-regulation of biological pathways. However, there is currently no consensus on what role substrate inhibition plays in vivo …

Solubility Characterization Of Organic Molecules For Aqueous Organic Redox Flow Batteries, Anthony W. Ferrell, Harkeerith K. Vij, Seamus D. Jones

College of Engineering Summer Undergraduate Research Program

The major obstacle to renewable energy sources is a lack of long-term energy storage capabilities. Energy produced during the day dissipates, leaving insufficient electricity for at night. The goal of the project is to design an Aqueous Organic Redox Flow Battery (AORFB) to act as long-term energy storage. Work has been done using machine learning to identify suitable compounds for the batteries. In this work there was no indication as to the aqueous solubility of the molecules; this controls the device’s energy storage capabilities. We used a machine learning model to determine the aqueous solubility of slightly more than 3000 …

Crystal Archer: Profile Of The Newest Chbc Faculty Member, Danna Jaimes-Fajardo, Jeremy J. Smith, Lutishoor Salisbury

University Libraries Faculty Publications and Presentations

Presents the research profile of Crystal Archer, Assistant Professor, Chemistry and Biochemistry department. It highlights her research interests, education, and impact of her research.

X-Ray Fluorescence Analysis Of Early Settler Artifacts Recovered From Gossman Caves And Prairie Complex, Zachry S. Poshusta, Joshua Sebree

Fall 2024 - Chemical Analysis Class Projects

Meskwaki Tribe: Lived in Jackson County, Iowa, until 1845.

European Settlers: Took over the land, building structures and forming townships.

Artifacts: Both groups left behind pottery shards, campsite remnants, and building foundations.

Study Focus: Analyzing artifacts using X-ray Fluorescence spectrometry.

Sample Sites: Gossman Prairie and Cave Complex.

Objective: Determine if both groups used local clay for crafting.

Elemental Analysis Of Luminescent Cave Formations Using X-Ray Fluorescence, Esther Farran, Joshua Sebree

Fall 2024 - Chemical Analysis Class Projects

Luminescent calcite formations (N = 21) were taken from nine karst caves in a valley in Northeast Iowa. Ten samples fluoresced bright blue under UV light and phosphoresced green. Four samples fluoresced dull pink instead of blue. Seven samples do not fluoresce as strongly as the other samples. An elemental analysis was performed on the samples using a Bruker Tracer 5g handheld XRF. Analysis shows some samples may experience fluorescence quenching by the presence of iron and some amount of fluorescence by manganese.

Going With The Flow: Quantifying Lead Levels Along A Natural Water Pathway, Kailah Thompson, Joshua Sebree

Fall 2024 - Chemical Analysis Class Projects

Lead contamination in natural water is a significant concern due to its toxic effects on both ecological and human health. Jackson County, with its historical background in lead mining and ammunition production, presents an ideal region to study lead’s movement and potential impacts in natural water environments. This research traces the journey of lead ions from a spring, through a creek, and into a pond, examining how lead concentrations change along the water pathway. The study uses differential pulse stripping voltammetry, a precise technique for trace metal analysis, alongside pH and temperature measurements to provide insight into factors that influence …

Soil Condition Variability: Carbon Analysis Of Prairie, Crop, And Forest Soil In Northeast Iowa, Jacqueline Heggen, Joshua Sebree, David Gossman

Fall 2024 - Chemical Analysis Class Projects

• Iowa’s soil supports crop growth, stores carbon, filters water impurities, provides a habitat for organisms, and stores and provides water and nutrients for plants.
• The availability of elements within soil is an indicator of the viability of soil.
• Total % carbon is the percent composition of carbon in the sample. Total organic carbon enters the soil through the decomposition of plants, microorganisms, and animals.
• C:H ratios can reveal the potential for microbial activity and soil fertility.
• Gossman property allows for the analysis of a variety of different soil conditions in one location

Identifying Pottery Extracts Using Chromatography-Mass Spectroscopy, Evelyn Lopez, Joshua Sebree

Fall 2024 - Chemical Analysis Class Projects

• Located in Jackson County, Iowa, Gossman Farm fosters many unique environments such as caves, freshwater springs, and various soil environments.
• This research focuses on the pottery fragments found at Indian Cave located within the Gossman property.
• Pottery fragments have been recovered at Indian Cave by Dave Gossman. It’s believed that these pottery fragments are from the Native Americans that used to inhabit the area.
• By analyzing the pottery fragments at Gossman Park, insight can be given on the history of the settlers at Gossman Farm and the use of the pottery.

Field-Ready Voltammetric Detection Of Aqueous Cadmium (Ii) Ions On Aptamer-Modified Inkjet-Printed Gold Electrode, Glenn D. Ongayo, Jiena Lynne R. Pauco, Erwin P. Enriquez

Chemistry Faculty Publications

In this work, a simple and cost-effective integrated electrode system consisting of aptamer-modified inkjet-printed (IJP) gold working electrode and unmodified IJP gold as counter electrode (both printed on polyethylene naphthalate substrate) has been developed for low-cost detection of cadmium (II) ion in water. The technique uses a Cd2+ (Cd-4) aptamer, a single-stranded DNA with 31 nucleotides trapped on the working electrode using the self-assembly monolayer (SAM) technique. The electrochemical detection of Cd2+ is based on the change in redox peaks of [Fe(CN)6]3-/4- as a redox probe in cyclic voltammetry. The change in peak current is caused by a difference in …