Digital Commons Network^™

Cyclic And Acyclic Acetals As Safe, Nonaqueous Formaldehyde Equivalents For The Synthesis Of Pillararenes, Babitha Machireddy, Maggie He

Chemistry & Biochemistry Faculty Publications and Presentations

Pillar[5]arene was synthesized using acyclic acetals diethoxymethane and dimethoxymethane, and cyclic acetals 1,3-dioxolane and 1,3,5-trioxane as an alternative to paraformaldehyde. Both Lewis and Brønsted acids were effective in catalyzing the hydrolysis of acetal and initiating the Friedel–Crafts reaction in pillararene synthesis.

Asphalt-Binder Mixtures Evaluated By T1 Nmr Relaxometry, Rebecca M. Herndon, Jay Balasubramanian, Magdy Abdelrahman, Klaus Woelk

Civil, Architectural and Environmental Engineering Faculty Research & Creative Works

Asphalt pavements make up a majority of the essential transportation systems in the US. Asphalt mixtures age and degrade over time, reducing the pavement performance. Pavement performance critically depends on the aging of asphalt binder. The aging of asphalt binder during construction is traditionally modeled by rolling thin film oven (RTFO) testing, while aging during service life is modeled by pressure aging vessel (PAV) testing. Comparing these models to the aging of binders in actual pavements is limited because, to be used for current testing, binders must be separated from the pavement's aggregate by solvent extraction. Solvent extraction will, at …

Asphalt-Binder Mixtures Evaluated By T1 Nmr Relaxometry, Rebecca M. Herndon, Jay Balasubramanian, Magdy Abdelrahman, Klaus Woelk

Civil, Architectural and Environmental Engineering Faculty Research & Creative Works

Asphalt pavements make up a majority of the essential transportation systems in the US. Asphalt mixtures age and degrade over time, reducing the pavement performance. Pavement performance critically depends on the aging of asphalt binder. the aging of asphalt binder during construction is traditionally modeled by rolling thin film oven (RTFO) testing, while aging during service life is modeled by pressure aging vessel (PAV) testing. Comparing these models to the aging of binders in actual pavements is limited because, to be used for current testing, binders must be separated from the pavement's aggregate by solvent extraction. Solvent extraction will, at …

Michael Mcgraw: 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 Michael McGraw, Assistant Professor, Chemistry and Biochemistry department. It highlights his research interests, education, and impact of his research.

Incorporating Solvation Thermodynamic Mapping In Computer-Aided Drug Design, Yeonji Ji

Dissertations, Theses, and Capstone Projects

Advancements in computational techniques have revolutionized structure-based drug design, substantially improving the efficiency and effectiveness of the drug discovery process by reducing time, costs, and labor requirements. These advancements include various methods, such as investigating small molecule ligands binding to proteins, exploring alternative protein conformations, and solvation mapping on the protein surfaces. Among these methods, understanding the correlation between protein-ligand binding and the role of solvation is important.

A fundamental concept in protein-ligand binding is shape and electrostatic complementarity, which is complicated by the inherent flexibility of proteins. In the absence of small molecule ligands, proteins are complementary to surface …

Protein And Water Modeling In Computer-Aided Drug Discovery, Mossa Ghattas

Dissertations, Theses, and Capstone Projects

The field of Computer-Aided Drug Design (CADD) is continuously evolving to improve protein modeling, a crucial step in the drug discovery process. However, limitations exist in how CADD accounts for the various configurations a protein can adopt due to different rotamer and protonation states of its residues. This thesis explores advancements in CADD to address this challenge, focusing on protein modeling and water interactions.

In Chapter 1, I introduce the drug discovery process with a brief overview of its history, the purpose of FDA clinical trials, and the cost and time duration for bringing a drug to the market. I …

Structural, Electronic And Magnetic Properties Of Vanadium Doped Transition Metal Dichalcogenides (Tmds), Qudsia Ashraf

Dissertations, Theses, and Capstone Projects

Magnetic semiconductors are a prerequisite for spintronic devices but their ferromagnetism disappears at room-temperature hindering application in room temperature electronic devices. Enormous research has been conducted on the room-temperature ferromagnetic order in monolayer form of bulk van der Waals materials but the few layer system has not been extensively explored.

Doping is an effective approach to modulate the structural, electronic and magnetic properties of two-dimensional (2D) Transition metal dichalcogenides (TMDs) and expand their application. The effect of vanadium dopant on structural, electronic and magnetic properties of Tungsten Diselenide (WSe₂) was studied by X-ray Photoelectron Spectroscopy (XPS), Atomic Force …

44ti/44sc Generator Development And Radiolabeling Optimization For Medical Applications, Christine E. Schmidt-Kennelty

Dissertations, Theses, and Capstone Projects

In recent years, there has been a growing interest in scandium-44 (⁴⁴Sc) for medical applications due to its favorable decay properties. With a relatively short half-life of 3.97 hours and high positron branching ratio of 94.3%, ⁴⁴Sc is an ideal candidate for positron emission tomography (PET) imaging. However, producing ⁴⁴Sc without an on-site cyclotron limits access, as its short half-life makes it impractical to ship to more remote locations.

To address this issue, ⁴⁴Ti/⁴⁴Sc generators have become a focal point of research, providing an onsite source of⁴⁴Sc. Despite their potential, current …

Synthesis Of C-Di- And C-Tri- Saccharides From Glycosyl Crotylating Agents, Steven Truong

Dissertations, Theses, and Capstone Projects

The involvement of carbohydrates in a plethora of fundamental biological pathways, including disease related processes, has created a demand for molecular probes for elucidating these mechanisms. Accordingly, synthesis of tailored and diverse carbohydrate-like molecules, commonly referred to as glycomimetics, is a very active area of research. Among the more popular classes of glycomimetics are C-glycosides, analogues in which the anomeric carbon of a parent sugar is attached to a carbon substituent. C-glycosides have attracted attention in the medicinal chemistry community as there are several naturally occurring examples with interesting pharmacologically activity. C-glycosides are also of interest because in …

Deciphering The Interdomain Coupling In A Gram-Negative Bacterial Membrane Insertase, Adithya Polasa, Shadi A. Badiee, Mahmoud Moradi

Chemistry & Biochemistry Faculty Publications and Presentations

YidC is a membrane protein that plays an important role in inserting newly generated proteins into lipid membranes. The Sec-dependent complex is responsible for inserting proteins into the lipid bilayer in bacteria. YidC facilitates the insertion and folding of membrane proteins, both in conjunction with the Sec complex and independently. Additionally, YidC acts as a chaperone during the folding of proteins. Multiple investigations have conclusively shown that Gram-positive bacterial YidC has Sec-independent insertion mechanisms. Through the use of microsecond-level all-atom molecular dynamics (MD) simulations, we have carried out an in-depth investigation of the YidC protein originating from Gram-negative bacteria. This …

Synthesis Of Amorphous And Various Phase-Pure Nanoparticles Of Nickel Phosphide With Uniform Sizes Via A Trioctylphosphine-Mediated Pathway, David Thompson, Adam S. Hoffman, Zachary R. Mansley, Sarah York, Feng Wang, Yimei Zhu, Simon R. Bare, Jingyi Chen

Chemistry & Biochemistry Faculty Publications and Presentations

Nickel phosphides are of particular interest because they are highly active and stable catalysts for petroleum/biorefinery and hydrogen production. Despite their significant catalytic potential, synthesizing various phase-pure nickel phosphide nanoparticles of uniform size remains a challenge. In this work, we develop a robust trioctylphosphine (TOP)-mediated route to make highly uniform phase-pure Ni₁₂P₅, Ni₂P, and Ni₅P₄ nanoparticles. The synthetic route forms amorphous Ni₇₀P₃₀ nanoparticle intermediates. The reactions can be stopped at the amorphous stage when amorphous particles are desired. The amount of P incorporation can be controlled by varying …

Nuclear Magnetic Resonance (Nmr) Assessment Of Bio And Crude Oil-Based Rejuvenation, Rebecca M. Herndon, Jay Balasubramanian, Magdy Abdelrahman, Klaus Woelk

Civil, Architectural and Environmental Engineering Faculty Research & Creative Works

Asphalt binders in pavements lose their stability through aging and eventually fail in the field. Using nuclear magnetic resonance (NMR) to monitor the primary longitudinal relaxation time of asphalt samples and the ratio of material that carries this primary relaxation time has been shown to indicate the impact of ultraviolet (UV) radiation on the aging of asphalt pavements. Longitudinal NMR relaxation was used to investigate two types of proposed asphalt rejuvenators, a bio-oil-based rejuvenator and a crude-oil-based rejuvenator. Two different binders with the performance grades (PG) 64-22 and 76-22 were considered for their interactions with the rejuvenators. After 72 h …

Electrified Membrane For Water Treatment And Resource Recovery: Advancing Multiscale Strategies In Gas-Involving Reactions, Jianan Gao

Dissertations

Multifunctional, modular, and scalable water treatment technologies that operate without chemical additives are crucial for addressing global water pollution challenges. While traditional membrane-based separation processes are crucial for ensuring clean water supplies, they primarily focus on pollutant removal rather than on the upcycling of pollutants into valuable resources. Electrified membrane filtration presents a robust alternative, utilizing minimal or no chemical additives and harnessing electrical power to directly reduce contaminants or produce reactive oxidants or reductants on-site.

This dissertation is dedicated to the development of innovative electrochemically reactive membranes designed to address three major challenges: (1) the engineering of electrocatalysts with …

Antioxidant, Photoprotective, And Cytotoxic Activities Of Tristaniopsis Merguensis Leaf Fractions With Molecular Docking Study Of Potential Fraction, Boima Situmeang, Respati Tri Swasono, Tri Joko Raharjo

Karbala International Journal of Modern Science

Through experimental along with molecular docking techniques of potential fraction, this study intended to evaluate the essential phytochemical elements of Tristaniopsis merguensis leaflets as well as potential antioxidant, photoprotective, along with cytotoxic activities. The DPPH and ABTS tests were used to evaluate the antioxidant efficacy of the n-hexane (HPF), ethyl acetate (EPF), and methanol (MPF) fractions. Using an in-vitro solar protection factor (SPF) assessment, the photoprotective ability of T. merguensis components against UV damage was examined. Subsequently, invitro cytotoxic research were carried out against MCF-7 cell line (breast cancer line) assay. This was followed by molecular docking stimulation testing against …

A Dft Comparison Of C–C Reductive Coupling From Terminal Cyanido And Cyaphido Complexes Of Nickel, Roberto Escobar, Jessica Meza, Javier Pena, Abdurrahman Atesin, William D. Jones, Christian Müller, Tülay A. Ateşin

School of Integrative Biological & Chemical Sciences Faculty Publications

The density functional theory study of the thermal C–C reductive coupling from terminal cyanido and hypothetical cyaphido complexes of [Ni(dmpe)] (dmpe = 1,2-bis(dimethylphosphino)ethane) revealed the key reaction intermediate in the reductive C–CP coupling being a σ-CC complex unlike an η2-aryl complex in the Ni C–CN system, as already observed in our previous studies. The reaction in THF is endothermic by 4.9 kcal/mol for cyanido with a 32.0 kcal/mol activation barrier and exothermic by 28.5 kcal/mol for cyaphido with an 11.3 kcal/mol activation barrier. To compare our results with the existing experimental data, we chose mesityl as the aryl group and …

Recent Advances On Ruthenium-Based Electrocatalysts For Lithium-Oxygen Batteries, Yu-Zhe Wang, Zhuo-Liang Jiang, Bo Wen, Yao-Hui Huang, Fu-Jun Li

Journal of Electrochemistry

Rechargeable lithium-oxygen (Li-O₂) batteries have attracted wide attention due to their high energy density. However, the sluggish cathode kinetics results in high overvoltage and poor cycling performance. Ruthenium (Ru)-based electrocatalysts have been demonstrated to be promising cathode catalysts to promote oxygen evolution reaction (OER). It facilitates decomposition of lithium peroxide (Li₂O₂) by adjusting Li₂O₂ morphologies, which is due to the strong interaction between Ru-based catalyst and superoxide anion (O₂^–) intermediate. In this review, the design strategies of Ru-based electrocatalysts are introduced to enhance their OER catalytic kinetics in …

Rate Law For Photoelectrochemical Water Splitting Over Cuo, Bo-Yuan Gao, Wen-Hua Leng

Journal of Electrochemistry

Photocatalytic splitting of water over p-type semiconductors is a promising strategy for production of hydrogen. However, the determination of rate law is rarely reported. To this purpose, copper oxide (CuO) is selected as a model photocathode in this study, and the photogenerated surface charge density, interfacial charge transfer rate constant and their relation to the water reduction rate (in terms of photocurrent) were investigated by a combination of (photo)electrochemical techniques. The results showed that the charge transfer rate constant is exponential-dependent on the surface charge density, and that the photocurrent equals to the product of the charge transfer rate constant …

Numerical Analysis Of Explosion Characteristics Of Vent Gas From 18650 Lifepo4 Batteries With Different States Of Charge, Shi-Lin Wang, Xu Gong, Li-Na Liu, Yi-Tong Li, Chen-Yu Zhang, Le-Jun Xu, Xu-Ning Feng, Huai-Bin Wang

Journal of Electrochemistry

The combustion and explosion characteristics of lithium-ion battery vent gas is a key factor in determining the fire hazard of lithium-ion batteries. Investigating the combustion and explosion hazards of lithium-ion batteries vent gas can provide guidance for rescue and protection in explosion accidents in energy storage stations and new energy vehicles, thereby promoting the application and development of lithium-ion batteries. Based on this understanding and combined with previous research on gas production from lithium-ion batteries, this article conducted a study on the combustion and explosion risks of vent gas from thermal runaway of 18650 LFP batteries with different states of …

Winning Results Of The 2Nd Xiamen University Short Video Abstract Contest For Science And Technology Papers, Editorial Office Of J.Electrochem.

Journal of Electrochemistry

No abstract provided.

Winning Works From Journal Of Electrochemistry: The 2Nd Xiamen University Short Video Abstract Contest For Science And Technology Journal Papers, Editorial Office Of J.Electrochem.

Journal of Electrochemistry

No abstract provided.

2024 "Electrochemical Research Paradigms" Summer School Successfully Held, Editorial Office Of J.Electrochem.

Journal of Electrochemistry

No abstract provided.

2024 World Fuel Cell Conference Held In Ningbo, Zhejiang, Editorial Office Of J.Electrochem.

Journal of Electrochemistry

No abstract provided.

Upcoming Meeting-The 1St Young Investigator Symposium On Electrosynthesis, Chinese Chemical Society, Chinese Society Of Electrochemistry (Cse)

Journal of Electrochemistry

No abstract provided.

Generative A.I.-Assisted Organic Chemistry Tutoring, Ji Kim

Open Educational Resources

By utilizing tools like ChatGPT, the project aims to provide detailed explanations, answer student questions, and assist with problem-solving, thereby creating a more interactive and personalized learning experience. This approach will help students grasp complex topics more effectively and improve their overall performance in chemistry.

Improvement Of Single-Crystal Structures Of Very Heavy Element Compounds By Refining Anomalous Dispersion Parameters, Florian Meurer, Gregory Morrison, Birgit Hischa, Hans Conrad Zur Loye, Christoph Hennig, Michael Bodensteiner

Faculty Publications

Refining the anomalous dispersion parameters of the four uranium compounds NaUF5, NaU2F9, Cs2(UO2)TiO4, and Cs2(UO2)Ti2O6 gave insights into the crystallographic model improvement of very heavy atoms. We found that the values for the dispersive and absorptive parts, f′ and f″, closely followed the X-ray absorption spectra on their L3, L2, and L1 edges. The obtained values are sensitive to the chemical environment at each crystallographically independent position. An incorrect treatment of the anomalous dispersion correction can lead to a wrong crystallographic model. The above-mentioned, already published structures were improved by this process. General guidelines were given for the crystal structure …

Sequence Specificity Of Non-Structural Protein 15 From Sars-Cov-2, John Vincent Mcguire

Electronic Theses and Dissertations

The SARS-CoV-2 virus was recently able to cause a global pandemic, largely due to the asymptomatic period that occurs during initial infection. During this period, patients are infectious but do not exhibit symptoms, resulting in the unintentional spread of the virus. This occurs because the virus effectively avoids detection by the immune system during the early stages of infection, and as symptoms are the result of immune system activation, they never manifest. Non-structural Protein 15 (Nsp15) is one of the tools the virus uses to remain undetected, via its degradation of Pathogen-Associated Molecular Patterns (PAMPs) that would otherwise be recognized …

Carbon-Sulfur Bond Elongation As The Promoting Reaction Coordinate In The Efficient Sub-Nanosecond Intersystem Crossing In Thianaphthene Derivatives, Cameron Griffith, Erqian Mao, Sean J. Hoehn, Sarah E. Krul, Carlos E. Crespo-Hernández

Faculty Scholarship

Thiophene derivatives have become integral to OLEDs, photovoltaics, and photodynamic therapy research. A deeper understanding of their excited state dynamics and electronic relaxation mechanisms is expected to provide important physical insights of direct relevance for these applications. In this study, thianaphthene (TN), 2-methylbenzothiophene (2MBT), and 3-methylbenzothiophene (3MBT) are investigated using femtosecond broadband transient absorption and steady-state spectroscopy techniques along with time-dependent density functional calculations in cyclohexane and acetonitrile. The photophysical properties and electronic relaxation mechanisms of these derivatives are elucidated. Small fluorescence quantum yields ranging from 0.4 to 1.1% are measured. It is demonstrated that excitation of TN at 290 …

Investigating The Cellular Localization, Trafficking, And Biological Function Of Ghrelin O-Acyltransferase, Sadie Xiao Hua Novak

Dissertations - ALL

Ghrelin O-acyltransferase (GOAT) catalyzes the acylation and activation of ghrelin, a peptide hormone involved in a range of physiological pathways and therapeutic target for metabolism-linked diseases such as obesity and diabetes. GOAT was determined to be localized in the membrane of the endoplasmic reticulum (ER) in early cell-based studies, but recent patient studies detected this integral membrane enzyme in blood plasma and urine. These findings challenge the current understanding of GOAT’s cellular localization, and it may provide a potential mechanism for ghrelin re-acylation by plasma membrane-resident GOAT. The work described in this dissertation aimed to define the intracellular trafficking mechanism …

On The Formation And Detectability Of H2Cncn And Its Progenitors, Ryan C. Fortenberry, Vincent J. Esposito

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

New highly exothermic formation pathways incorporating both thermodynamic and kinetic control for the newly astronomically detected H₂CNCN molecule are paired with extremely accurate quantum chemical rovibrational spectroscopic computations. The reactions between astronomically known CH₂CN/CH₂CCH + HNCN follow effectively identical pathways and proceed through stable intermediates and over deeply submerged transition states to form H₂CNCN and HCN/HCCH coproducts. Similarly, the reaction between CHM₂CN and NCN⁻ can also form H₂CNCN, although this pathway first requires the initial formation of NCN⁻, which is currently undetected in space, via …

An Online Nanoinformatics Platform Empowering Computational Modeling Of Nanomaterials By Nanostructure Annotations And Machine Learning Toolkits., Tong Wang, Daniel P Russo, Philip Demokritou, Xuelian Jia, Heng Huang, Xinyu Yang, Hao Zhu

College of Science & Mathematics Departmental Research

Modern nanotechnology has generated numerous datasets from in vitro and in vivo studies on nanomaterials, with some available on nanoinformatics portals. However, these existing databases lack the digital data and tools suitable for machine learning studies. Here, we report a nanoinformatics platform that accurately annotates nanostructures into machine-readable data files and provides modeling toolkits. This platform, accessible to the public at https://vinas-toolbox.com/, has annotated nanostructures of 14 material types. The associated nanodescriptor data and assay test results are appropriate for modeling purposes. The modeling toolkits enable data standardization, data visualization, and machine learning model development to predict properties and bioactivities …