Digital Commons Network^™

Anionic Azo Dyes: Wastewater Pollutants As Functionalizing Agents For Porous Polycarbonate Membranes Aiding In Water Decolorization, Alan Jarrett Messinger, Isabella S. Mays, Brennon Craigo, Jeffrey Joering, Sean P. Mcbride

Physics Faculty Research

Efficient water decolorization techniques are vital for ensuring fresh water for future generations. Azo dyes are used heavily in the textile industry and are a challenge to remove from industrial wastewater. This research expands on recent innovative work where anionic azo dyes themselves were used to functionalize track-etched porous polycarbonate filtration membranes with decolorized water obtained as a byproduct. The objective of this research is to determine whether the observed dye rejection is dependent on the magnitude of the intrinsic charge of the dye molecule or on its structure, using two selectively chosen anionic azo dye series during functionalization. The …

Effects Of Ambient Temperature On Nox Emissions From Heavy-Duty Diesel Vehicles Measured In Utah, Amber L. Gurecki Allen, Darrell B. Sonntag, Gary A. Bishop

Fuel Efficiency Automobile Test Publications

This study investigates the effects of ambient temperature on NOx (NO + NO2) emissions from model year 2011 and later heavy-duty (HD) diesel vehicles. Emission measurements were collected in Perry, Utah, using the Fuel Efficiency Automobile Test (FEAT) remote sensing device. Data were limited to model year 2011 and later to focus on vehicles likely equipped with selective catalytic reduction (SCR) systems, which control tailpipe NOx emissions and are shown to be temperature sensitive. HD diesel vehicles measured in the winter of 2020 had consistently higher NOx emissions than those measured in the summer of 2023, most significantly for vehicles …

Designing A Data Collection And Visualization Toolkit For Scalable Tensor Algebra In Quantum Chemistry Applications, Epiya J. Ebiapia

LSU Master's Theses

Large-scale quantum chemistry computations, such as those executed with the Tensor Algebra for Many-body Methods (TAMM) framework, require careful configuration of runtime parameters to achieve high performance and cost efficiency in high-performance computing (HPC) and cloud environments. Without effective performance analysis tools, researchers risk inefficient use of computational resources, leading to longer runtimes and higher costs.

To address this challenge, this thesis presents the design and implementation of a performance profiling and visualization toolkit for TAMM, developed as part of the DOE TEC4 project in collaboration with Pacific Northwest National Laboratory, Microsoft, and Louisiana State University. The toolkit collects detailed …

Oxidation Resistance And Osmotic Energy Harvesting Applications Of Reduced Graphene Oxide Forward Osmosis Membranes, Michael Appiah-Kubi

Theses and Dissertations

Reduced graphene oxide (RGO) forward osmosis (FO) membranes have emerged as promising candidates for efficient wastewater management and osmotic energy harvesting, due to their enhanced chemical stability and superior FO performance for low-energy waste brine treatments, such as volume reduction of oxidative chromium brine for cost-effective disposal. This dissertation first examines the oxidation resistance of RGO forward osmosis membranes against chromate Cr (VI). Our findings reveal that both the water flux and the reverse salt flux of RGO membranes are suppressed, accompanying an enhanced reverse flux selectivity after exposure to an acidic medium of Cr (VI) (pH 2.0-7.0). Meanwhile, the …

Milkfish (Chanos Chanos) Bones As A Biosorbent For Mercury (Ii) Contamination In Water, Seth Uriel K. Neri, Ethan Kyle Mangao, Christian Kevin F. Redoblado, Anthony Cesar Y. Ponce, Roby Boy P. Riego, Jupiter O. Yap

Sinaya: A Philippine Journal for Senior High School Teachers and Students

Heavy metals, such as mercury contamination in water sources are a major environmental and public health issue in many countries. Traditional methods for removing heavy metals from water are effective but often costly and unsustainable and may produce secondary waste. Recent trends favor more sustainable alternatives, such as biosorbents in treating water with heavy metals. Milkfish (Chanos chanos), a common fish in the Philippines, contains hydroxyapatite in the bones that can bind with heavy metals through physical and chemical adsorption mechanisms. This study aims to evaluate the mercury (II) reduction capacity of biosorbent derived from milkfish bones in water, specifically …

Time-Resolved Crystallographic Analysis Of The Mechanism Of Formation Of The Mof Hkust-1, Cody Webb Jr

Dissertations - ALL

Metal-organic frameworks (MOFs) are a class of inorganic porous coordination compounds of interest for technically relevant applications including gas storage & sequestration, catalysis, and drug delivery (Chapter 2). The last decade has seen significant development in this field of coordination chemistry, and an extensive array of MOFs have been reported despite the lack of a comprehensive scheme for how these materials form. The development of novel MOFs is not a trivial task, as the synthesis of target MOFs is notably unpredictable, and experiments require extensive trial-and-error reactions with systematic manipulation of the synthetic variables. Ideally, a toolbox method based on …

Synthesis And Characterization Of Near-Infrared Fluorescent Dye Cy7-2 For Targeted Cancer Imaging, Eleanor Yerkin

Summer Research Showcase

The growing demand for real-time, precise, cancer diagnostics and treatment has driven the development of targeted near-infrared (NIR) fluorescent biosensors. Traditional visible-range fluorophores, such as Boron-dipyrromethene (BODIPY) dyes are well-known for their high quantum yields, photostability, biocompatibility, and sharp absorption and emission peaks, making them widely used in fluorescence imaging (Nisar and Sui). However, Cyanine dyes offer some advantages over visible-range dyes, such as deeper tissue penetration due to their near-infrared (NIR) absorption and emission, significantly reduced background autofluorescence, and improved signal-to- noise ratios in vivo (Zhang et al.). This project explores the synthesis and characterization of the NIR fluorescent …

Effect Of Bond Strength Variation And Ionizing Radiation On Mutations In Cytosine-Guanine Islands, Joshua Robert Bedwell, Yan Poniatovskyi, Vola Andrianarijaona

Achieve

Ionizing radiation produces free electrons within cells which then ionizes DNA and has the potential to cause carcinogenic mutations. Cytosine-Guanine (CpG) islands are regions that are rich in cytosine and guanine bases and are common sites of single point mutations and strand breaks. In this study, density function theory (DFT) is used to calculate the potential energy of DNA nucleotide dimers varying bond lengths in five different ionized states. Crossing between two ionized states can be seen in the potential energy curves, indicating the possibility of natural transition between the two states. Potential energy curves are used to determine bond …

Analyzing The Strength Of The Amine Bond Of Guanine Via Potential Curve Analysis: A Computational Approach, Yan Poniatovskyi, Joshua Robert Bedwell, Vola Andrianarijaona

Achieve

The deamination of guanine can be a cause of single point DNA mutations. In this study, the strength of the amine bond was examined using DFT and B3LYP to map out the bond’s potential curves under conditions of various charges being imposed on the molecule. Such an approach yielded a few potential curves that do not exhibit the expected behavior and rather, show crossings in potential energy curves. Discussions regarding the suspected causes of these unexpected behaviors are included in the poster presentation. The Mulliken charge analysis of guanine under these conditions is coherent with the proposition that the deamination …

Efficient Decontamination Of Organophosphate-Based Pesticides And Nerve Agent Simulants Mediated By N-Containing Nucleophiles, Emmanuel Kingsley Darkwah, Puspa Aryal, Saidulu Todeti, Jared Kenik, Samuel Insall, V. Prakash Reddy, Chariklia Sotiriou-Leventis

Chemistry Faculty Research & Creative Works

There is a growing interest in developing safer and more effective decontaminating agents for organophosphate-based pesticides and nerve agents. In this study, we present an effective method for the nonaqueous decontamination of these compounds using small-molecule-based decontaminating agents under ambient conditions. Our approach utilizes aryl and heteroaryl carboxaldehyde hydrazones and hydrazides to effectively hydrolyze nerve agent simulants into their nontoxic degradation products. The effectiveness of this method was evaluated using a range of nerve agent simulants, including dimethyl 4-nitrophenyl phosphate (DMNP), dimethyl methyl phosphonate (DMMP), and triphenyl phosphate (TPhP). In the presence of the heteroaryl hydrazone, the rate of hydrolysis …

Theoretical Study On Electronic And Optoelectronic Properties Of Some C^N^N- And C^C^C-Chelated Iridium(Iii) Complexes For Oleds, Ayhan Üngördü

Turkish Journal of Chemistry

The electronic and optoelectronic properties of 8 C∧N∧N- and C∧C∧C-chelated Ir(III) complexes were investigated using density functional theory at the Becke-style 3-parameter Lee-Yang-Par and triple zeta plus polarization level. Based on reorganization energy calculations, complex 7 was identified as a promising ambipolar material, while complexes 1 and 2 had efficient hole transport properties. Complex 8 had low ionization potential and is therefore a strong candidate for hole transport applications. Complex 4 had high electron affinity and therefore has potential as an effective electron acceptor material. Photophysical analysis showed that all complexes had phosphorescent properties, with complexes 5 and 6 showing …

Optimizing Polyamide Thin-Film Composite Desalination Membranes: Simple And Performance-Effective Modification By Zwitterionic Monohydroxyl Monomer, Selda Erkoç İlter

Turkish Journal of Chemistry

A synthesized zwitterionic monohydroxyl monomer (ZHM) was used as an additive to incorporate zwitterionic sulfobetaine groups into the polyamide (PA) active layers of thin-film composite membranes. Incorporation of ZHM into the PA active layers was achieved through interfacial polymerization, involving the introduction of ZHM and m-phenylenediamine (MPD) into the aqueous phase, and the addition of trimesoyl chloride (TMC) to the hexane phase. The surfaces of the resulting reverse osmosis (RO) membranes were subjected to characterization through water contact angle (WCA) and field emission scanning electron microscopy (FESEM) analyses. The successful incorporation of ZHM into the active PA layers was confirmed …

A Decision Model For Enhancing Reaction Yield: Pd(Ii) And Pt(Ii) Metal Insertion To Free Porphyrin, Özay Özaydin, Emel Önal

Turkish Journal of Chemistry

Chemical synthesis experiments are crucial for developing new materials, yet their inherent complexity and variability often lead to suboptimal results, causing significant resource and time wastage. This study proposes a novel decision support model to enhance the success rate of macromolecule synthesis experiments for sensor applications. The model leverages principles of experimental design and decision-making. We identified synthesis alternatives through a literature review and expert consultations, narrowing it down to 6 alternatives for metal salts, 3 for reactant mole ratios, 5 for organic solvents, 3 for reaction temperatures, and 4 for reaction times. Considering the time and cost constraints, this …

Synthesis, Characterization, And Drug Release Properties Of Enzyme-Responsive Oxamide-Bridged Mesoporous Organosilica Nanoparticles, Yaşar Gök, Hali̇l Zeki̇ Gök, Osman Tayyar Arli, Tuğçe Türkaslan

Turkish Journal of Chemistry

In this study, we report a novel enzyme-responsive mesoporous organosilica nanocarrier (MON) and its drug delivery properties in the presence of the trypsin enzyme. The mesoporous organosilica nanocarrier was synthesized by using the oxamide bridged bissilyl compound (2) and 1,4-bis(triethoxysilyl)benzene (BTSB). To compare the enzyme responsiveness of MON, the reference periodic mesoporous organosilica (PMO) nanocarrier was also synthesized using BTSB only. The structural determinations of the synthesized organic compounds were carried out by 1H, 13C-NMR, FT-IR, and MS, while FT-IR, XRD, SEM, EDS, transmission electron microscopy (TEM), TGA, and N2 sorption analyses were used for the characterization of MON and …

Dielectric And Mechanical Properties Of Polyaniline-Grafted Sepiolite Loaded Pvc Nanocomposites, Asif Raza, Tariq Yasin, Muhammad Nadeem, Muhammad Arshad Farhan

Turkish Journal of Chemistry

Conducting polymers exhibit interesting dielectric properties due to their unique conjugated π-electron backbone. The objective of this study was to examine the dielectric properties of nanocomposites containing a conducting nanohybrid (NH) as a filler. Polyaniline was grafted onto sepiolite by in situ emulsion graft polymerization to synthesize a conducting NH. This NH was blended with poly(vinyl chloride) (PVC) using a melt blending technique. Nanocomposites with variable amounts of nanofiller were prepared and characterized. Fourier-transform infrared (FT-IR) spectra of the NH composites show strong interactions between their individual components. The addition of the nanofiller into PVC increased its thermomechanical properties. Dielectric …

Selective Extraction Of Scandium From Other Rare Earth Elements Using A Hydrophobic Protic Ionic Liquid Composed Of Decanoic Acid And Toa, Pius Dore Ola, Reo Nishioka, Yoshiro Tahara, Michiaki Matsumoto

Turkish Journal of Chemistry

Rare earth elements (REEs) are increasingly being used in advanced materials, but their extraction remains a major challenge. This is primarily due to their nearly identical ionic radii and similarity in chemical and physical properties. Therefore, this study aims to explore the use of a hydrophobic protic ionic liquid (PIL) composed of decanoic acid and trioctylamine (TOA) to selectively extract scandium (Sc) from other REEs using acid or salt as the extraction medium. In the acidic medium, the extraction efficiency of all tested REEs was inversely proportional to the acid concentration. Meanwhile, the extraction percentage of Sc was significantly higher …

Influence Of Synthesis Parameters On The Structural Formation Of Mayenite Via The Citrate Sol-Gel Method, Büşra Eryildirim, Nuray Oktar, Doruk Doğu

Turkish Journal of Chemistry

Mayenite (Ca12Al14O33) has remarkable properties such as high oxygen mobility, ionic conductivity, and catalytic activity. It has many different applications, including oxide-conducting electrolytes, fluorescent lamps, moisture sensors, hydrogen-permeable membranes, oxygen pumps, hydrogen storage, and catalysis. However, pure and homogeneous mayenite synthesis parameters have not yet been fully explored. This study examines the effect of synthesis parameters including metal salt (MS) to citric acid (CA) molar ratios (1:1 and 1:2), pH (0.4–2), and calcination temperature (900–1200 °C) in citrate sol-gel method on the crystal structure of mayenite. Synthesized materials were examined by thermogravimetric (TG), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), …

A Disposable Biosensing System For Analysis Of Ca125 In Real Human Serum Samples, Meltem Afşar, Berfi̇n Vural, Meli̇ke Bi̇lgi̇ Kamaç, Mustafa Kemal Sezgi̇ntürk

Turkish Journal of Chemistry

Several biomarkers have been developed to track the development of ovarian cancer and identify the illness at an early stage. A promising development for ovarian cancer is using cancer antigen 125 (CA125). The objective of this work is to identify the CA125 marker by utilizing an indium tin oxide polyethylene electrode. The advantage of the designed biosensor is that it is very cheap, disposable, practical, and easy to use. The necessary parameters for the developed biosensor have been optimized in detail. Repeatability, reproducibility, regeneration, storage, and selectivity studies have been completed to characterize the proposed biosensor. Electrochemical impedance spectroscopy and …

A Novel P–N Junction Uio-66/Agins2 For Photodegradation Of Enrofloxacin Under Visible Light, Sajedeh Sadat Hashemipoor, Reza Fazaeli, Hamid Reza Moghadam Zadeh, Mehdi Arjomand

Turkish Journal of Chemistry

The formation of a heterogeneous junction between photocatalysts may be a potential solution for removing medicinal compounds from wastewater, which is crucial due to the environmental and health risks. The present study aims to investigate the efficacy of UiO-66/AgInS2 p–n junction photocatalyst—a Zr-based metal-organic framework—in degradation of enrofloxacin (ENR) antibiotic using visible light. UiO-66, AgInS2 (AIS), and UiO-66/AIS semiconductors were characterized using various techniques. The comparative analysis of particle structural parameters utilized diverse methodologies, and response surface methodology (RSM) was applied for the optimization of ENR degradation. The degradation kinetics of ENR were investigated. We identified UiO-66/AIS as a p–n …

Instability Of The Octahedral Symmetry In Si8o12h8 And Ge8o12h8: A Consequence Of The Pseudo-Jahn–Teller Effect, Jules Tshishimbi Muya, Arnout Ceulemans, Carol A. Parish

Chemistry Faculty Publications

The symmetry breaking in octahedral silsesquioxane and its germanium analogues (Si8O12H8 and Ge8O12H8) has been investigated using the M06-2X/6-31++G(3df, 3pd) method and group theory. Both structures undergo  symmetry breaking, characterized by pseudo-Jahn−Teller stabilization energies of 0.22 kcal/mol for Si-POSS and 9.82 kcal/mol for Ge-POSS. Under the influence of the pseudo-Jahn–Teller effect, the distortion vector involves the vibrational a2g mode with imaginary frequency. The distortion forces in Oh-POSS are predominantly localized on the oxygen atoms and driven by the coupling between the lowest unoccupied molecular orbital (a1g) and the highest occupied molecular orbital (a2g). The symmetry breaking is attributed to a …

Correlation Between Microstructure And Hardfacing Properties With Welding Current Intensity In Reconditioned Low-Alloy Steel Material Using Submerged Arc Welding (Saw) : A Comprehensive Review, Iman Nugraha Asmara, Winarto Winarto

Journal of Materials Exploration and Findings

This review studying the correlation between microstructural transformations and mechanical properties in reconditioned low-allow steel material, focusing on the impact of Submerged Arc Welding (SAW) parameters, especially current, on microstructure . The study highlights how variation on welding parameters, especially current intensity variation, affecting microstructural transformations, hardness, and wear resistance of hardfaced layers. Key aspects such as dilution effect, phases distribution, and carbide formation are reviewed to understanding their impact on mechanical properties. By reviewing insights from existing literature and experimental findings, this review underscores the role of Submerged Arc Welding in enhancing mechanical properties and microstructural of low-alloy steel …

Techno-Enviro-Economic Approach For Electrification Of Rural And Shrimp Farming Regional Development Of An Isolated Island In Indonesia By Utilizing Hybrid Renewable Energy Systems, Fiqih Akbar Wijaya, Mohammad Akita Indianto

Journal of Materials Exploration and Findings

One of the challenges in developing and archipelagic countries such as Indonesia is maintaining energy demand in rural and isolated areas due to difficulties in electrical distribution. For instance, in areas like Bawean Island, no additional electricity capacity has been introduced in the past year, leading to an unmet potential customer demand. One of the possible options is by utilizing Hybrid Renewable Energy Systems (HRES) that are integrated with existing fossil fuel-based energy systems to support the growing energy demand in the remote island. A case study in Bawean Island is conducted with the projected energy demand covers the energy …

Remaining Life Assessment And Fitness For Service Evaluation Of Aging Chemical Reactors In Polyethylene Terephthalate Resin Industry, Aditya Pahlawan Munthe, Donanta Dhaneswara, Wahyuaji Narottama Putra, Gama Widyaputra

Journal of Materials Exploration and Findings

Aging chemical reactors in the polyethylene terephthalate (PET) resin industry require comprehensive evaluation to ensure safe continued operation. This study conducts a remaining life assessment (RLA) and fitness-for-service (FFS) evaluation on five 30-year-old reactors, based on API 510, API 579/ASME FFS-1, and ASME BPVC Section VIII Div. 1 standards. The analysis involves corrosion rate measurement, future corrosion allowance (FCA) projection, and minimum thickness verification. Among the reactors, R-120 was found to have the shortest remaining life less than 15 years. FFS assessments using three criteria Average Measured Thickness, MAWP from Point Thickness Readings, and Minimum Measured Thickness confirm that R-120 …

A Study Of Wear Measurement And Life Prediction Of Insert Chute Liner On Gold Ore Processing, Ferry Ardika Natanael, Nony Maulidya, Dedi Priadi

Journal of Materials Exploration and Findings

Chutes are critical materials handling assets to transport solid particles from one process step to another in mineral processing, coal mining and cement industries. The material transport, because of material characteristics, cause severe wear on internal lining of chutes or bins’ structure. The wear problem on internal lining of bins or chutes needs to be checked to keep production efficiency. Therefore, not checked wear rate causes liner replacement schedule becomes unpredictable. It leads to production loss and highly cost maintenance in industry. This study shows that condition-based maintenance through regular thickness measurement using Ultrasonic Transducer (UT) to predict life service …

Analysis Of Leak Testing Planning For Carbon Dioxide Piping Systems In The Development Of Carbon Capture, Utilization, And Storage Facilities In The Bintuni Basin, Devi Sentiani, Akhmad Herman Yuwono Professor

Journal of Materials Exploration and Findings

Carbon Capture, Utilization, and Storage (CCUS) technologies have become a key strategic response to global efforts to reduce CO₂ emissions. This study presents a leak testing strategy designed for a carbon dioxide (CO₂) piping system as part of a Carbon Capture, Utilization, and Storage (CCUS) project in the Bintuni Basin, West Papua, Indonesia. This study aims to ensure the system is properly prepared before commissioning by designing a leak test plan that is both practical and technical, based on ASME B31.3, ASME PCC-2, and API STD 520 Part 1. We conducted the process, which involves identifying the system boundaries, …

Computational Investigation Of The Structural And Electronic Effects Of Phenyl, Alkyl, And Halogen Fully Substituted Acenes, Emily A A Jarvis, Viraj Jain, Georgia Grace Tully, Peter W. Jarvis

Chemistry and Biochemistry Faculty Works

Acenes are a class of polycyclic aromatic hydrocarbons that may hold promise as organic semiconductors (OSCs) in solar cells and electronic devices. Their instability and poor solubility present challenges that may be improved by replacing the hydrogens with phenyl, halogen or alkyl substituents to sterically induce a helical twist to these otherwise planar molecules. This twisted structure also impacts the optical properties of these molecules. We employ time-dependent density functional theory (TD DFT) to investigate acenes spanning from naphthalene to heptacene. We focus on the structural and electronic effects of fully substituting these molecular backbones to create seven distinct substituent …

Wear Of High Entropy Alloys: Understanding Effects Of Cryogenic Temperatures And Surface Nitriding On Wear Behavior, Aubrey Yu Tang

Dartmouth College Ph.D Dissertations

Cryogenic tribological applications have become increasingly important with the development and innovation of advanced equipment in aerospace, polar regions, superconductivity, and more. Traditional lubrication methods are not viable under these harsh environments, so metallic materials must be able to maintain excellent mechanical properties and withstand the constant impact and wear alone. High entropy alloys (HEAs) have emerged as potential candidates for these applications because of their wide variety of excellent room temperature properties and apparent improvement of mechanical properties of some HEAs at extremely low temperatures. Despite their promising nature, very limited work has been done on understanding the wear …

64th Annual Rocky Mountain Conference On Magnetic Resonance

Rocky Mountain Conference on Magnetic Resonance

Final program, abstracts, and information about the 64th annual meeting of the Rocky Mountain Conference on Magnetic Resonance. Held in the Snowbird Resort and Conference Center, Snowbird, Utah, August 3-7, 2025.

Dynamic Mutational Profiling Of Binding Interactions And Allosteric Networks In Conformational Ensembles Of The Sars-Cov-2 Spike Protein Complexes With Classes Of Antibodies Targeting Cryptic Binding Sites: Confluence Of Binding And Allostery Determines Molecular Mechanisms And Hotspots Of Immune Escape, Mohammed Alshahrani, Vedant Parikh, Brandon Foley, Gennady M. Verkhivker

Mathematics, Physics, and Computer Science Faculty Articles and Research

The ongoing evolution of SARS-CoV-2 variants has underscored the need to understand not only the structural basis of antibody recognition but also the dynamic and allosteric mechanisms that could underlie complexity of broad and escape-resistant neutralization. In this study, we employed a multi-scale approach integrating structural analysis, hierarchical molecular simulations, mutational scanning and network-based allosteric modeling to dissect how Class 4 antibodies (represented by S2X35, 25F9, and SA55) and Class 5 antibodies (represented by S2H97, WRAIR-2063 and WRAIR-2134) can modulate conformational behavior, binding energetics, allosteric interactions and immune escape patterns of the SARS-CoV-2 spike protein. Using hierarchical simulations of the …

Developing Microelectrode Arrays As Multiplex Point-Of-Care Diagnostics, Yu-Chia Chang

Arts & Sciences Graduate Student Theses and Dissertations

Antibiotic resistance poses a significant global health challenge, particularly in urinary tract infections (UTIs), where 92% of cases exhibit resistance to at least one antibiotic, causing over 260,000 deaths annually. The emergence of antibiotic-resistant bacteria and growing awareness of the adverse effects of unnecessary antibiotic use highlight the urgent need for better UTI diagnostics. Current state-of-the-art methods are either expensive and time-consuming, or they lack specific details about the nature of the antibiotic and only determine inflammation. This hinders timely and effective treatment decisions regarding whether an antibiotic is actually necessary. Given this backdrop, there is a demand for a …