Physical Sciences and Mathematics Commons^™

Cadmium Oxide Nanoparticles From New Organometallic Cd(Ii)-Schiff Base Complex And In Vitro Biological Potentials: Dual S. Aureus And E. Coli Dna Gyrase Inhibition By The Precursors Via In Silico Binding Modes’ Study, Ikechukwu P. Ejidike, Amani Direm, Cemal Parlak, Mercy O. Bamigboye, Olajumoke Oluade, Juliana B. Adetunji, Athar Ata, Michael O. Eze, Joshua W. Hollett, Hadley S. Clayton

Michigan Tech Publications, Part 2

At the nanoscale level, several biological processes take place, owing to the potential that engineered nanomaterials might interrelate with bio-molecules and cellular procedures. This study aimed to synthesize cadmium oxide nanoparticles via a one-step calcination process of tetradentate Schiff base-Cd(II) complex at different temperature ranges. The as-synthesized compounds were carried out via a viz UV–visible, elemental analysis, 1H NMR, molar conductivity, transmission electron microscopy (TEM), FT-IR spectroscopy, and X-ray diffraction (PXRD). The band gap energy and average particle sizes of the CdO particles are respectively (2.69 eV, 3.54 eV), 26.88 nm for CdO@250, and (3.20 eV, 3.57 eV), 25.67 nm …

Removal Of Phenol From Oilfield Produced Water Using Non-Conventional Adsorbent Medium By An Eco-Friendly Approach, Salem Jawad Alhamd, Mohammed Nsaif Abbas, Hassan Jameel Jawad Al-Fatlawy, Thekra Atta Ibrahim, Zaid Nsaif Abbas

Karbala International Journal of Modern Science

Petroleum extraction generates substantial quantities of produced water, a challenge compounded by water scarcity in oil-producing regions, notably the Middle East. Leveraging produced water effectively, adhering to environmental standards, can offer a viable solution to the issue of water scarcity. This study explores the potential of mandarin peels as an available, cost-effective adsorbent for treating synthetic aqueous solution simulated to oil-field produced water, specifically targeting phenol, a dangerous pollutant. Employing a batch-mode adsorption unit, six operational factors—phenol concentration, acidity, agitation speed, contact time, adsorbent dose, and temperature—were investigated. Results revealed an inverse relationship between phenol removal and pH, concentration, and …

Theoretical Spectroscopic Predictions Of Electronically Excited States, Noah R. Garrett

Honors Theses

The quest for faster computation of anharmonic vibrational frequencies of both ground and excited electronic states has led to combining coupled cluster theory harmonic force constants with density functional theory (DFT) cubic and quartic force constants for defining a quartic force field (QFF) utilized in conjunction with vibrational perturbation theory at second order (VPT2). This work shows that explicitly correlated coupled cluster theory at the singles, doubles, and perturbative triples level [CCSD(T)-F12] provides accurate anharmonic vibrational frequencies and rotational constants when conjoined with any of B3LYP, CAM-B3LYP, BHandHLYP, PBE0, and ωB97XD for roughly one-quarter of the computational time of the …

Synthesis And Analysis Of A Novel Magnetic Surfactant, Donovan Turpin

Honors Theses

Researchers in the University of Mississippi Chemical Engineering Department have suggested that chelation of a large magnetic transition metal, namely dysprosium, into the large polar head group of a surfactant could result in a magnetic surfactant. This project was aimed at synthesizing a surfactant with a large enough head group and negative charge (specifically EDTA) to support this ion and demonstrating that the chelation process was successful. If so, the molecule would ideally be capable of forming micelles which could extract oily substances from water using a strong magnet—possibly applicable to environmental crises like oil spills.

NMR analysis has suggested, …

The Effect Of Metabolic Modulators On The Rate Of Steady State Water Exchange In S. Cerevisiae Grown In Chemostat Bioreactors, Samantha Mumford, Mark Woods, Johnathan Dutra

Student Research Symposium

Water transport across the lipid bilayer due to osmotic stress causes a change in intracellular volume over time. At isotonic equilibrium there is no change in cell volume and yet water exchange does not stop. Water molecules continue to exchange rapidly with those of the extracellular space. The rate constant for steady state water efflux (k_io) can be measured using contrast enhanced magnetic resonance (MR) and the two-site exchange (2SX) model. k_io is known to correlate with the cellular energy molecule ATP making it a probable biomarker for metabolic diseases such as cancer. Measurements of k …

Competing Supramolecular Forces: Boron Coordination Vs Π-Π Stacking, Sidhaesh A. Agarwal, Gonzalo Campillo-Alvarado, Nicholas Lutz, Jesus Daniel Loya, Eric W. Reinheimer

Student Research Symposium

This study explores the impact of fluorination levels in azopyridine Lewis bases on their ability to direct the formation of B←N coordination adducts or cocrystals with phenylboronic ester. We hypothesize that the degree of fluorination can be used as a tool to control the outcome of supramolecular bonding competition, thus influencing complex self-assembly.

A series of azopyridines with varying degrees of fluorination were synthesized and reacted with phenylboronic ester. Their structures were analyzed using Hartree-Fock calculations, Hirshfeld surface analyses, and single crystal X-ray diffraction to assess the impact of fluorination on supramolecular interactions.

The study reveals that azopyridines with up …

Multiscale Variability Of Heavy Metals In A Western U.S. Snowpack, Kelsey Hefner

Student Research Symposium

Natural and anthropogenically sourced particulates are deposited from the atmosphere to landscapes via dry and wet deposition, making frozen winter snowpack a natural archive of atmospheric elemental composition. Wildfires in the Western United States are increasing in extent, duration, and severity, especially in alpine regions. Severe fires remove forest canopy and can impact how atmospheric elements are dispersed and stored across snow-dominated watersheds. We evaluated Al, V, Cr, Mn, Ni, Cu, As, Zn, Se, Mo, Cd, and Pb concentrations in 394 winter snow core samples. We collected samples in 2019 and 2020 from a chronosequence of eight forests that burned …

Computationally Assisted Mechanistic Analysis Of The Protonolysis Of A Pt–Me Bond, Clement Dasilva

Student Research Symposium

Mechanistic study of the protonolysis of (cod)PtMe2 could give insight into the activation of C-H bonds by platinum because it is the microscopic reverse reaction. Two possible mechanisms for the protonolysis of dimethyl platinum complexes have been proposed, with experimental and computational data supporting the single step, SE2, over the multistep, SE(ox) mechanism. New experimental work from our group supports a multi-step mechanism with multiple acid molecules. In this work, the SE2 mechanism as well as a proposed SE(ox) mechanism were computationally modeled with a single equivalent of acid, TFAH, and two equivalents using density functional theory. The modeled pathways …

Method Validation Of Metals In Environmental Soil Samples, Sofia Deangelis, Nana Nguyen

Student Research Symposium

Vehicles are a major source of metal accumulation in terrestrial environments. Green infrastructure, such as bioswales, has been implemented as a way to mitigate this damage. However, there is a limited understanding of the processes that occur in these bioswales as few go back after implementation to identify areas in the bioswale with accumulation of pollutants. Inductively coupled mass spectrometry (ICP-MS) has the potential to be used in this type of study due to the machine’s high sensitivity and selectivity. However complications can arise while using the ICP-MS to characterize complex environmental samples. This study seeks to optimize microwave assisted …

Photocathodes From Aerobic Oxidation Of Tellurorhodamines, Amelia Jellison

Student Research Symposium

Contemporary dye-sensitized solar cells are far less efficient than silicon solar panels, therefore this project seeks to develop an improved dye sensitized photocathode. Tellurorhodamine dyes, including mesityl derivatives and tellurium black, have been chosen to increase efficiency through increased light harvesting. The photophysical and electrochemical properties of tellurorhodamines with varying structures are analyzed to quantify its efficiency to serve as a dye sensitized photo cathode. Dyes undergo aerobic oxidation facilitated by light, the absorption profile is obtained before and after. Mesityl derivatives are known to experience significant red-shifting following aerobic oxidation. At its base oxidation state, tellurium black experiences an …

Exploring The Potential Of Α-Aryl Substitution Of Gddota To Address Challenges Associated With Mri Contrast Agents., Charlene I. Kupara

Student Research Symposium

Gadolinium chelates have found widespread application as contrast agents in Magnetic Resonance Imaging (MRI) a cornerstone in modern medical diagnostics. In recent years two significant challenges have emerged to the use of Gd³⁺ chelates in MRI:

• The safety of these Gd³⁺-based agents, specifically related to the possible in vivo release of Gd³⁺.
• The environmental impact of anthropogenic Gd³⁺ pollution of surface waters arising from using contrast agents.

The escalating reports of Gd³⁺ presence in environmental matrices, and its adverse effects on marine life and human health, necessitate urgent intervention to mitigate consequential environmental …

Excellent Bifunctional Oxygen Evolution And Reduction Electrocatalysts (5a1/5)Co2o4 And Their Tunability, Xin Wang, Harish Singh, Manashi Nath, Kurt Lagemann, Katharine Page

Chemistry Faculty Research & Creative Works

Hastening the Progress of Rechargeable Metal-Air Batteries and Hydrogen Fuel Cells Necessitates the Advancement of Economically Feasible, Earth-Abundant, Inexpensive, and Efficient Electrocatalysts Facilitating Both the Oxygen Evolution Reaction (OER) and Oxygen Reduction Reaction (ORR). Herein, a Recently Reported Family of Nano (5A1/5) Co2O4 (A = Combinations of Transition Metals, Mg, Mn, Fe, Ni, Cu, and Zn) Compositionally Complex Oxides (CCOs) [Wang Et Al., Chemistry of Materials, 2023, 35 (17), 7283-7291.] Are Studied as Bifunctional OER and ORR Electrocatalysts. among the Different Low-Temperature Soft-Templating Samples, Those Subjected to 600 °C Post annealing Heat Treatment Exhibit Superior Performance in Alkaline Media. One …

Probing The Surface Structure Of Ferrocene Modified Electrodes Using Cyclic Voltammetry, Rebekah S. Stanley

Reviews, Analyses, and Instructional Studies in Electrochemistry (RAISE)

Modifying electrodes imparts new electrochemical properties for use in various applications. To fully understand these electrochemical properties the structure of the modified surface needs to be characterized. Cyclic voltammetry (CV) offers a quick and simple way to determine if the surface structure has been homogeneously modified even at low surface concentrations. Nonideal responses in CV scans give insights to the microenvironments and structure of the monolayer surface that may be indistinguishable in other techniques. Peak fitting CV data, coupled with other surface techniques, can further characterize the contributions and nature of these microenvironments and aid in structural determination.

An Overview Of How To Measure The Kinetic Properties Of An Anode Material For The Chlorine Evolution Reaction, Cameron Vann

Reviews, Analyses, and Instructional Studies in Electrochemistry (RAISE)

The process of generating chlorine gas using electrolysis in aqueous systems is well established. However, a new process requires chlorine to be generated at high temperatures using molten salt. This harsh environment requires a new study of anode materials for the chlorine evolution reaction. Anode materials can be compared by their kinetic parameters, the transfer coefficient α and the exchange current i0. The basic theory of these properties as they relate to the chlorine evolution reaction has been detailed and an analysis method for finding these effective parameters has been shown and demonstrated.

Model To Demonstrate Effects Of Mass Transfer And Applied Current In An Electrolytic Cell, George Ankrah

Reviews, Analyses, and Instructional Studies in Electrochemistry (RAISE)

This study investigates the relationship between applied current and resulting cell potential in an electrolytic system, considering the transport of electroactive species. By applying Michael Faraday's laws of electrolysis and the Nernst-Planck equation, the behavior of electroactive species in diffusion-controlled systems with and without stirring is modeled. The plots demonstrate how stirring enhances ion transport and establishes a stable Nernst diffusion layer, affecting the kinetics of electrochemical reactions. Understanding these dynamics is crucial for optimizing electrolysis processes.

Model Of The Effect Of Voltage On Contact Angle In An Electrolytic Cell Reaction, Aaron Essilfie

Reviews, Analyses, and Instructional Studies in Electrochemistry (RAISE)

This paper investigates the hypothesis that the contact angle at the meniscus of an electrode-electrolyte can be altered during a redox reaction through the coupled understanding of electrowetting and capillarity rise. Recent studies in electrowetting have focused on dielectric surfaces but research on contact angle at the electrode-electrolyte surface is lacking. The study employs a basic electrolytic cell. By applying principles of electrowetting and capillary rise the research aims to understand the relationship between applied voltage and contact angle, to advancements in electrochemistry and microfluidics.

Review Of Cyclic Voltammetry Measurements For Uranium In Flinak Molten Salt, Jackson Ivory

Reviews, Analyses, and Instructional Studies in Electrochemistry (RAISE)

The electrochemical behavior of uranium FLiNaK molten salts is explored, focusing on cyclic voltammetry (CV) as a powerful tool for redox characterization and diffusion studies. Through a comprehensive review of recent research, the study highlights the significance of CV in understanding electrode kinetics, material compatibility, and process optimization in molten salt environments. The findings underscore the potential of FLiNaK molten salt reactors in advancing nuclear energy technologies, fuel processing, and waste management strategies. Collaborative interdisciplinary efforts are emphasized to address challenges and accelerate innovation in electrochemical methods for nuclear applications.

Living Emission Abolish Filters (Leafs) For Methane Mitigation: Design And Operation, Richard Hamilton, Nicholas Griffith, Peter Salamon, Robert Handler, Marina G. Kalyuzhnaya

Michigan Tech Publications, Part 2

As one of the most potent greenhouse gases, methane is a critical target for the near-term mitigation of global warming. Efficient, scalable, easy-to-implement, and robust mitigation technologies are urgently needed to assist in reaching methane abolishment. The goal of this research was to test the applicability of active, extremophilic methanotrophic cells as a baseline concept for engineered systems aiming at methane capturing. The system, named living emission abolish filters (LEAFs), represents an array of immobilized biomaterials capable of capturing methane directly from vent streams. The biomaterials were made using cells of Methylotuvimicrobium alcaliphilum 20ZR, a robust halophilic methanotrophic bacterium with …

Toxic Chocolate: An Investigation Of Heavy Metal Concentrations In Chocolate Products, Meredith E. Hoff

Student Scholarship

Many news organizations and scientific journals have recently reported high concentrations of lead and cadmium in chocolate products. The consumption of lead, cadmium, and other toxic metals can lead to numerous health impacts and impair development in children.1,2 Previous studies have specifically focused on the quantification of lead and cadmium in mainstream chocolate products, neglecting small businesses and the quantification of other heavy metals. This study addresses this disparity by analyzing the concentrations of lead, cadmium, barium, strontium, thallium, and mercury in lesser-known chocolate products from Castronovo Chocolate, Meridian Cacao Co., and Lidl. Two ICP-OES instruments and a direct mercury …

Purification And Isolation Of Α-Chloro-Β-Lactone Precursor Molecules, Matthew Ellis

Honors Projects

This research investigates the synthesis of α-chloro-β-lactone molecules, focusing on the production, isolation, and purification of two precursor compounds from chloroacetic acid and substituted benzaldehydes. While multiple methods were explored, including EDC, DIC, and DCC catalysis, DCC proved to be most effective in producing higher yields. However, challenges in purification arose due to the formation of byproducts, particularly with DCC, prompting further investigation for efficient extraction and purification techniques. DCC, however, shows a promising route for α-chloro-β-lactone synthesis, despite purification complexities.

Photodynamic Treatment Of Staphylococcus Aureus With Non-Iron Hemin Analogs In The Presence Of Hydrogen Peroxide, Badhu Prashanthika Sivasubramaniam, Benjamin M. Washer, Yuichiro Watanabe, Kathryn E. Ragheb, J. Paul Robinson, Alexander Wei

Department of Chemistry Faculty Publications

Bacteria subjected to antiseptic or antibiotic stress often develop tolerance, a trait that can lead to permanent resistance. To determine whether photodynamic agents could be used to counter tolerance, we evaluated three non-iron hemin analogs (M-PpIX; M = Al, Ga, In) as targeted photosensitizers for antimicrobial photodynamic inactivation (aPDI) following exposure to sublethal H2O2. Al-PpIX is an active producer of ROS whereas Ga- and In-PpIX are more efficient at generating singlet oxygen. Al- and Ga-PpIX are highly potent aPDI agents against S. aureus and methicillin-resistant strains (MRSA) with antimicrobial activity (3 log reduction in colony-forming units) at nanomolar concentrations. The …

Using Student Interests To Explore Inclusion In Undergraduate Chemistry, Sonja Hoversten

CSB and SJU Distinguished Thesis

For students who are not chemistry majors, but who are on a career track requiring four chemistry courses, taking the final reactivity chemistry course (CHEM 251) for pre-health students can be daunting. For this reason, this research is focused on the CHEM 251 course at The College of Saint Benedict and Saint John’s University (CSBSJU) which is one of the four required chemistry courses for pre-medicine and some pre-physician assistant students, and all chemistry and biochemistry majors. Student perception of inclusion in the course increased through the implementation of group assignments including prompts for individual application of the material. The …

High Frequency And Seasonal Controls On Calcium Carbonate Saturation States In Two Maine Estuaries, Catherine Liberti

Electronic Theses and Dissertations

The Gulf of Maine is a highly productive shelf sea in the Northwest Atlantic Ocean that supports many important commercial shellfish. The Gulf of Maine has naturally low calcium carbonate saturation states (𝛀) due to its relatively cold and fresh waters. 𝛀 has been shown to be important predictors of larval and juvenile shellfish growth and mortality. Many of these shellfish species spend all or part of their life cycle within the estuaries that fringe the Gulf of Maine and shellfish aquaculture within the estuaries is increasing rapidly. The 𝛀 of these estuaries are poorly understood, particularly on high frequency …

Mechanistic Study Of Photochemical And Advanced Oxidation Processes For Degradation Of Pharmaceuticals In Water, Melissa J. Chisholm

Electronic Theses and Dissertations

Pharmaceuticals and personal care products (PPCPs) are contaminants in water worldwide and the effects of the accumulation of these contaminants in the environment are a growing concern. Current water treatment methods involve chlorination and chloramination, which have the potential to create chlorinated by-products that are possibly more harmful than the starting material that was the target of decomposition. Alternative methods to chlorination are advanced oxidation processes (AOP). Previous studies of AOPs often focused on the rate at which the target compound is removed, but neglect to evaluate the by-products.

The compounds of interest in this study were chosen because of …

Evaluation Of Anodes And Modular Membrane-Less Single Cell Reactor Designs For On-Site Hypochlorous Acid Generation, Nelson C. Chime

Electronic Theses and Dissertations

Ensuring safe drinking water and effective sanitation remains a global priority. The shortages of disinfectants experienced during the COVID-19 pandemic further underscore the importance of reliable disinfection methods. Chlorine-based disinfection is widely used but poses safety hazards and logistical challenges in its traditional production and transportation forms. Alternately, on-site chlorine generation using electrochemical conversion of aqueous sodium chloride offers a promising solution, mitigating these risks and providing a flexible approach to disinfection. This thesis investigates the performance of various anode materials and modular, membrane-less, single-cell reactor designs to optimize on-site chlorine generation. Optimization included minimizing specific electrical consumption for chlorine …

Investigation Of Lignin Solubilization Using Quantum Chemical Calculations In Constrained Media, Leo Sanzone

Arts & Sciences Undergraduate Showcase

Lignin is a common, yet complex polymer found in a majority of vascular plants. The polymer can easily be functionalized, and it is a readily available and renewable source of carbon-based material without a petrol source. There are various methods to allow for the dissolution of lignin, one of which involves the use of H₂O and CO₂ in supercritical conditions. This particular solution bends the normal solvation rules and allows for multiple instances of H-bonding interactions.

By using Density Functional theory, this study aims to identify the molecular interactions of guaiacol (the most basic fragment of lignin) …

Outlining The Hidden Curriculum: Perspectives On Successfully Navigating Scientific Conferences, Eduardo J. Caro-Diaz, Marcy J. Balunas, Lesley Ann Giddings, Sandra Loesgen, Brian T. Murphy, C. Benjamin Naman, Christine E. Salomon, Kevin J. Tidgewell, Jaclyn M. Winter

Chemistry: Faculty Publications

Scientific conferences and meetings are valuable opportunities for researchers to network, communicate, and develop knowledge. For early career scientists, conferences can also be intimidating, confusing, and overwhelming, especially without having adequate preparation or experience. In this Perspective, we provide advice based on previous experiences navigating scientific meetings and conferences. These guidelines outline parts of the hidden curriculum around preparing for and attending meetings, navigating conference sessions, networking with other scientists, and participating in social activities while upholding a recommended code of conduct.

Peace With Painful Memories, Mona Muzammil, Muzammil Arshad, Washain Muzammil

Chemistry Faculty Publications and Presentations

This Book helps you identify and heal from childhood emotional neglect so you can be more connected and emotionally present in your life.

Do you sometimes feel like you’re just going through the motions in life? Do you often act like you’re fine when you secretly feel lonely and disconnected? Perhaps you have a good life and yet somehow, it’s not enough to make you happy. Or perhaps you drink too much, eat too much, or risk too much to feel something good. If so, you are not alone and you may be suffering from emotional neglect.

Are you one …

Engineering Multifunctional Silicon Nanostructures From Biorenewable Cellulose Nanocrystals, Nancy Chen

All Dissertations

The imperative search for alternative materials to address the pressing demand for advance energy storage is underscored by the escalating environmental predicaments. Lithium-ion batteries (LIBs) with graphite anodes have become the benchmark in energy storage; however, they are approaching a saturation point in terms of energy density. Silicon emerges as a promising contender to supplant graphite, owing to its profuse availability, cost-effectiveness, and impressive specific capacity of 4200 mAh g^-1. By integrating silicon anodes, LIBs stand to undergo a radical transformation, markedly diminishing in weight and size, thus heralding a novel wave of compact, lightweight energy storage systems. …

Carbon "Quantum" Dots: Structures, Properties, And Issues, Weixiong Liang

All Dissertations

Carbon dots (CDots) are small carbon nanoparticles (CNPs) with effective surface passivation. The effective passivation has been achieved by the surface functionalization of pre-existing CNPs with organic molecules, mostly molecules containing primary or secondary amine moieties. In the studies highlighted in this dissertation, CNPs were functionalized by selected organic molecules, including especially the use of radical addition reactions, to generate CDots with strong absorption and bright fluorescence emissions. A good demonstration of the approach was the N-ethylcarbazole (NEC) radical addition to CNPs under microwave irradiation. Spectroscopy and microscopy methods were employed to characterize the resulting NEC-CDots, and the results …