Chemistry Commons^™

Peptoid-Based Molecular Analysis Utilizing High-Speed Molecular Dynamics Methods, In Chul Hwang

LSU New Orleans Theses and Dissertations

Polypeptoids are N-substituted glycine polymers, which differ from peptides in the placement of the side chain being present on the amide nitrogen rather than the backbone C_α. While both peptoids and peptides are composed of linked amino acids, the structural changes resulting from the differing origin of the side chain leads to distinct backbone structure, as well as remove the chirality found in the peptide structure. These differences lead peptoids to have different physiochemical and biological properties, such as being resistant to proteolysis and diverse three-dimensional structures that are not observed in peptides. With the shifting of the …

Synthesis Of Antibody Functionalized Polyaniline/Polystyrene/N-Gqds Composite Fibermats For Sweat Based Cortisol Biosensing Applications, Ashwin James

Honors Theses

Noninvasive, wearable biosensors capable of detecting stress biomarkers in sweat require electrodes that are flexible, conductive, insoluble in water, and highly sensitive at low concentrations of analyte. In this work, bovine serum albumin blocked and anti-cmab immobilized nitrogen doped graphene quantum dots integrated polyaniline/polystyrene composite fibermat electrodes (BSA/Anti-Cmab/N-GQDs/PANI/PS electrodes) were synthesized and evaluated as a potential platform for an electrochemical cortisol biosensor in sweat based systems. Polyaniline was utilized in order to provide electrical conductivity, while polystyrene served as a carrying polymer for mechanical support and its hydrophobicity. Composite fibermats were manufactured through Forcespinning™, followed by a secondary polyaniline graft …

Machine Learning-Optimized Porous Thermally Responsive Ss-Pcm With Switchable Transparency For Adaptive Building Envelope Coatings, Zhiying Xiao, Rajae Bousselham, Mingjiang Tao, Sergio Granados-Focil, Oren Mangoubi, Steven Van Dessel

Chemistry

Buildings account for nearly 40% of total energy consumption, with a significant share of heating and cooling demand arising from building envelopes. Conventional passive envelopes—such as cool roofs, radiative cooling surfaces, glazing systems, and passive solar walls—cannot automatically adapt to environmental conditions by switching between heating and cooling modes. To address this limitation, we propose a passive, adaptive building envelope coating system that responds to ambient temperature changes without external energy input. The system integrates solid–solid phase change materials (SS-PCM), Polydimethylsiloxane (PDMS) and Silver (Ag), enabling switchable radiative cooling and solar heating effects. We investigated the influence of porous structures …

Spectroscopic Studies Of Metal Containing Molecules Under Jet-Cooled Conditions Using Laster-Induced Fluoresence (Lif) And Dispersed Fluorescence (Df) Techniques., Md Touhidul Islam

Electronic Theses and Dissertations

This dissertation examines the jet-cooled spectroscopy of the calcium propoxide radical (CaOC₃H₇) to understand how increasing molecular complexity reshapes symmetry, electronic degeneracy, and vibronic coupling. Moving from Ca–OCH₃ to Ca–OC₃H₇ lowers symmetry (C₃v → Cs → C₁) and exposes effects such as spin–orbit splitting and both Jahn–Teller and pseudo–Jahn–Teller distortions. These features remodel the excited-state potential surfaces and are directly observable with laser-induced fluorescence (LIF) and dispersed fluorescence (DF). A central goal is to evaluate whether CaOC₃H₇ supports the near-diagonal vibronic branching needed for efficient optical cycling, while also highlighting implications for catalysis and astrochemistry, where precise spectral fingerprints guide …

Symmetry, Stability, And Robust Optimization Strategies For Nonorthogonal Multiconfiguration Self-Consistent Field Wavefunctions., Zihui Song

Electronic Theses and Dissertations

The "different orbital different configuration" (DODC) framework is a general formulation of multireference wavefunctions that allows each configuration (determinant) to possess its own set of optimized molecular orbitals, rather than sharing a common orbital basis as in conventional orthogonal configuration interaction (CI) or Complete Active Space Self-Consistent Field (CASSCF) methods. One prominent example of the DODC framework is the Nonorthogonal Configuration Interaction (NOCI) method, which relaxes the orthogonality constraint between the orbitals of different configurations. This relaxation enables a compact yet flexible description of systems exhibiting strong correlation. By employing multiple nonorthogonal reference determinants, NOCI naturally incorporates orbital relaxation and …

Content And Consequences: Impact Of Representation In Stem Higher Education Instructional Content On Marginalized Students, Nichole Ventura

Doctorate in Education

This qualitative study examined representation of historically marginalized students in STEM instructional content at the higher education level and its impact on their learning experiences. Despite growing diversity initiatives in STEM enrollment, curricular materials often fail to reflect the identities of underrepresented students. Using critical theory and interpretivist approaches, this research investigated how representation—or its absence—shapes students' sense of belonging, academic identity formation, and persistence. Through semi-structured interviews with undergraduate students from historically marginalized backgrounds, and purposeful sampling, this study captured the lived experiences of students engaging with STEM instructional materials. Interview protocols explored how students perceive their representation in …

Synthesis And Study Of Stable Organic Radicals For Mri Contrast Agents And New Materials, Sabina Dhakal

Dissertations and Doctoral Documents, University of Nebraska-Lincoln, 2023–

The first part of this dissertation focuses on the design, synthesis, and characterization of a thermally robust S =1/2 phototetrazolinyl monoradical and the development of synthetic methodologies for a high-spin (S = 1) phototetrazolinyl diradical. Electrochemical studies of the phototetrazolium cation (precursor to the monoradical) revealed a remarkably narrow electrochemical band gap (Ecell ≈ 0.82 V), suggesting promising electrical conductivity. Thermal analysis of the monoradical demonstrated excellent stability, with the onset of decomposition at 232 °C. Building on the excellent thermal stability and promising properties for electrical conductivity of the monoradical, we developed two condensation-based synthetic routes that provide viable …

Mbse For Process Analytical Technology- Bwon Analysis Case Study, Arnaldo Garcia Cervantes

Open Access Theses & Dissertations

Volatile Organic Compound (VOC) emissions from industrial sources, particularly Benzene, present significant environmental and public health challenges. Regulatory frameworks, such as the U.S. Environmental Protection Agency’s Benzene Waste Operations NESHAP (BWON), mandate strict monitoring of control devices, specifically carbon adsorption canisters, to prevent emission breakthrough. However, current industry practices rely heavily on manual Method 21 testing, a labor-intensive process that creates lagging indicators and increases the risk of non-compliance events. This thesis proposes the design and development of an on-line, automated fugitive emissions monitoring system tailored for carbon canisters using Model-Based Systems Engineering (MBSE). Utilizing the Object-Oriented System Engineering Method …

Evaluation Of Graphite And Activated Carbon As Suitable Water Purification Media For In-Situ Resource Utilisation (Isru) On Mars, Ciaran Archenoul

The Plymouth Student Scientist

Eventual human missions to the red planet will require large-scale in-situ resource utilisation to meet their objectives. Perhaps the most critical element for developing a sustainable architecture is propellant production from the products of water electrolysis and atmospheric carbon dioxide. The purpose of this study was to assess how graphitic materials may be used as porous filters to remove solvated ions from Martian water prior to electrolysis, reducing the overall complexity of ISRU systems. The two materials under study were PG25 graphite and activated carbon powder.

A comprehensive three-technique characterisation of both materials was performed, using helium pycnometry, N_{2 …}

Analysis Of Organic Compounds Extracted From Recycled Polypropylene Via Gc-Fid/Ms And Pyr-Gc-Ms For Future Pharmaceutical Applications, India E. Hateley

The Plymouth Student Scientist

A mandatory target for 30% of plastic packaging to be recycled has been proposed by 2030, in order to mitigate the problem of plastic waste being incinerated or deposited in landfills. However, during the recycling process additives are added and with polypropylene being used for plastic packaging and surgical masks, these additives need to be analysed for the presence of contaminants. Examples include VOCs, PAHs, phthalates, and brominated diphenyl’s, all of which have health issues. Two samples of recycled polypropylene pellets were obtained from a national recycling company, along with a reference pellet purchased through Sigma-Aldrich. All pellets underwent ultrasound-assisted …

Method Optimisation And Environmental Analysis Of Methanesulfonic Acid (Msa) In Rainwater By Ion Chromatography, Thomas Levett

The Plymouth Student Scientist

This research optimised a method of analysis for methanesulfonic acid (MSA) alongside common inorganic anions using ion chromatographic (IC) apparatus developed at the University of Plymouth. The aim was to assess whether MSA could be more easily and routinely monitored alongside common rainwater anions. The method’s analytical quality was evaluated through each development stage of the research and its limitations found. Historical rainwater samples collected at Penlee Point, Plymouth, UK (2015–2018) were also used for testing. The method successfully provided detectable ranges of MSA between 0.001 – 5 mg/L for F^-, Cl^-, NO_2-, Br …

Process Optimization And Cost Reduction For Cellulose Nanocrystals For Metal Removal From Rendered Fat, Sheikh Abdur Rehman

All Theses

Cellulose nanocrystals (CNCs) coupled with polymers featuring a high density of amine functional groups, such as polyethylenimine (PEI), exhibit significant metal-capturing capabilities. Rendered animal fat has applications in a vast number of industries, with the potential to be used as a feedstock for the biodiesel/renewable diesel industries. Nevertheless, rendered fat samples occasionally contain concentrations of metals/inorganic contaminants above the suitable threshold for use in this application. Thus, a cost-effective solution to remove light metal/inorganic contaminants from rendered fat samples is desirable.

To address this problem, a cellulose nanocrystal coupled with polyethylenimine, i.e., CNC-f-PEI, was developed by previous …

Isolation, Chemical Characterization, And In-Vitro Cytotoxic Evaluation Of Novel Polar Flavonoids From Chromolaena Leivensis, Matthew Tohatsu Tetteh

Electronic Theses and Dissertations

This study focuses on isolation, chemical characterization, and in-vitro cytotoxic evaluation of novel polar flavonoids from chromolaena leivensis. A 95% ethanolic extract of c. leivensis shipped by Prof. Ruben Torrenegra from University of Applied and Environmental Sciences, Bogota, Colombia, was dissolved in 1:1 methanol/chloroform mixture and its purity analyzed by TLC. The sample was eluted with toluene/methanol in an increasing order of polarity on silica gel, resulting in 49 fractions labelled CLA1 to CLA49. Among these fractions, CLA10 (1) and CLA19 (2) obtained yellow and white crystals. They were analyzed by GCMS, IR, and …

Controlling Selectivity In Electrocatalytic Co2 Reduction With An External Magnetic Field., Nawaraj Karki

Electronic Theses and Dissertations

My dissertation describes how to alter the speciation and concentration of molecules at the electrode-electrolyte interface, and how those alterations affect reactivity and selectivity. This dissertation presents two distinct approaches to control the mass transport of neutral molecules such as carbon dioxide (CO₂) at the electrode-electrolyte interface by using an external magnetic field. The first finding demonstrates that magnetic fields indirectly affect the mass transport of target analytes such as CO₂ molecules by selectively interacting with charged species, such as hydroxide ions (OH^-). Such interaction induces magnetohydrodynamic (MHD) effects, which generate localized hydrodynamic flow and …

Exploring Halogen Bonding Interactions In Cocrystals And Deep Eutectic Solvents, Madhushi Bandara

All Dissertations

Halogen bonding is a noncovalent intermolecular interaction analogous to hydrogen bonding that occurs between an electrophile and a nucleophile. This is often observed in compounds containing heavy halogens such as iodine and bromine. When these halogens are covalently bonded to another atom or molecule, preferably to an electron-withdrawing moiety, an electrophilic region called a sigma hole is created on the halogen atom on the extension of the covalent bond.

The first study of this dissertation presents a comprehensive characterization of eight newly synthesized triiodide salts using single-crystal X-ray diffraction, powder X-ray diffraction, thermal analysis (DSC and TGA), and Raman spectroscopy. …

Novel Radical Chemistry Of Electron-Rich Double Bonds, Claire Allyson Beard

Graduate Theses and Dissertations

This work delves into the reactivity of nucleophilic N-heterocyclic carbenes (NHCs) and their ability to form electron-rich alkene intermediates, which can undergo various chemical transformations depending on the nature of the electrophile. Initial reports by Hahn disclosed the NHC promoted radical nature of electron-rich N,N’-benzyltetraazafulvalenes, which led to 2,2’- biimidazoles. We found that N-aryl substituted pyridinium salts also underwent rapid a similar NHC promoted dimerization when exposed to a base, producing 2,2’-bipyridyls. This is likely due to the adept radical nature of the bipyridinylidene intermediate for C-Naryl bond scission. We have also uncovered an unprecedented C-N bond scission of Breslow-like …

Free Radical Reactions Of Electron Rich Alkenes, David A. May Jr

Graduate Theses and Dissertations

Radical reactions have known for over a century but have only been thought of as useful synthetic strategies for the last 70 years. During this period, much work has been done to develop theoretical explanations for their reactivity and modes of termination, resulting in them becoming a fundamental type of organic reaction in academia and industry. Previous studies by the McIntosh group have shown that a radical [1,3]-Rearrangement occurs when N-substituted pyridines are heated. Here, the scope of this new reaction is expanded to include polycyclic pyridines including neocuproine (2,9-dimethylphenanthroline) and 2-methylquinoline while also expanding the range of reactions available …

Synthesis Of Phenyl-Substituted Zinc Dipyrrin Photosensitizer For Carbon Dioxide Reduction, Stephen Ankomah

Electronic Theses and Dissertations

The release of CO₂ from fossil fuel combustion drives the need for its conversion into more sustainable options like CO and CH₄ via photocatalytic reduction. This process requires a catalyst, sensitizer, and electron donor. Zinc dipyrrin-based complexes are promising photosensitizers, offering an alternative to expensive, rare-metal-based systems. Most first-row transition metal dipyrrin compounds have short excited-state lifetimes due to rapid nonradiative decay, but Zn(II) dipyrrin complexes stand out. With a d¹⁰ configuration, they lack deactivating ligand field states and can access long-lived triplet states through a charge-separated intermediate. A phenyl-substituted Zn(II) dipyrrin complex was synthesized and studied using NMR to …

Divergent Responses Of Branched-Chain And Straight-Chain Lipid Membranes To Butanol Stress Revealed By All-Atom Molecular Dynamics Simulations, Joshua Olaf Aggrey

Electronic Theses and Dissertations

Membrane integrity under chemical stress is critical to cellular survival and industrial microbial bioproduction, yet the molecular basis of bilayer resilience remains poorly understood. Using all-atom molecular dynamics simulation, we compare the effect of increasing concentrations of 1‑butanol on membranes composed of straight-chain (1,2-dipalmitoyl-sn-glycero-3-phosphocholine, DPPC) and branched-chain (1-anteiso-palmitoyl-2-palmitoyl-sn-glycero-3-phosphocholine, APPC) lipids, which differ in the point of attachment of a single methyl group. In the absence of butanol, both membranes exhibit well-ordered architectures consistent with experimental benchmarks; however, under increasing solvent stress, their behaviors diverge markedly. DPPC membranes display gradual thinning, modest area per lipid …

Cosmetic Surgery And Physiological Disorder: You Should Talk To Someone About Your Unwinding Anxiety, Mona Muzammil, Washain Muzammil

School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)

Body dysmorphic disorder is a mental health condition in which you can't stop thinking about one or more perceived defects or flaws in your appearance — a flaw that appears minor or can't be seen by others. But you may feel so embarrassed, ashamed and anxious that you may avoid many social situations.

When you have body dysmorphic disorder, you intensely focus on your appearance and body image, repeatedly checking the mirror, grooming or seeking reassurance, sometimes for many hours each day. Your perceived flaw and the repetitive behaviors cause you significant distress and impact your ability to function in …

Automation And Upgrading Of Custom Cold Wall Uhv-Cvd Reactor For Group Iv Material Development, Alexander Golden

Graduate Theses and Dissertations

Group IV alloys have shown promising results for infrared optoelectronic applications where III-V materials are currently dominant. The III-V material system has vacancies that Group IV materials can fill, most importantly complementary metal oxide semiconductor (CMOS) process compatibility making quality devices much cheaper and widely available compared to the current state of the art. Silicon, being an indirect band gap Group IV material, has poor performance in optoelectronic applications but is the dominant material for most of the electronic industry. However, when silicon is alloyed or substituted with other group IV materials, these optoelectronic properties can be enhanced and, in …

Studies Of Trispyrazolylborate Molybdenum-Oxo Compounds And Related Reactions, Miranda Sanders

Graduate Theses and Dissertations

This dissertation details the design, development, and synthesis of a molybdenum-dioxo complex bearing a trispyrazolylborate ligand. The system was tested for its efficiency as a catalyst for deoxydehydration with a small substrate scope. Deoxydehydration reactions with 1-phenyl-1,2-ethanediol, diethytartrate, and 1,2-octanediol show low yields with catalytic turnover only found for diethyltartrate. Electrochemical studies show well behaved PCET behavior with two distinct electron transfer events in the presence of a proton donor. Studies of two molybdenum-dioxo complexes bearing dianionic pincer ligands were conducted to expand further on systems that have been extensively studied in our lab. Deoxydehydration of glycerol by a molybdenum-dioxo …

Ring-Opening And Monofunctionalization Study On Spiro Cyclic Aminals And N, O-Acetals System Via Nitrogen-Centered Radical Intermediates, Chujun Zhou

Graduate Theses and Dissertations

The nitrogen-centered radical has been drawing increasing attention among researchers. Radical polarity is one of the key factors in studying nitrogen-centered radicals’ reactivity, and the functional groups attached to the nitrogen atom are of vital importance. Among different types of nitrogen-centered radicals, aminium radical and metal aminium radical are electrophilic due to the positive charge on the intermediate. The sulfonamide radical, amidyl radical, and cyanide amine radical are also electrophilic since the nitrogen is adjacent to electron electron-withdrawing group. The neutral amino radical, iminyl radical, masked nitrogen radical are nucleophilic because of the electron-donating groups. After classifying the nitrogen-centered radical, …

Terrestrial And Lacustrine Organic Matter Biomolecular Transformations Via Thermal Maturation And Oxidative Degradation, Louis Connor Bondurant

Chemistry & Biochemistry Theses & Dissertations

The most abundant source of fossil fuel-forming kerogen on Earth is classified as Type II kerogen, believed to originate from marine biomass. However, a significant amount of lacustrine and terrigenous carbon is transported to the ocean through fluvial discharge. Less than half of the exported organic carbon is observed in coastal regions and the open ocean. There is a great need for an explanation of what is happening to this organic carbon during transport and deposition. Traditionally, the marine organic matter in coastal regions accumulates to eventually be buried and transformed into petroleum over millions of years due to its …

Tracing The Journey Of Dissolved Organic Matter: From Leaf Litter Photodegradation To Microbial Processing In Tropical Streams, Samantha Nicole Sullivan

Chemistry & Biochemistry Theses & Dissertations

Dissolved organic matter (DOM) is a major reservoir of organic carbon in aquatic ecosystems and plays a central role in global carbon cycling through its transformation and remineralization to carbon dioxide (CO₂). As DOM moves from terrestrial environments into streams and rivers, its chemical composition is altered by a combination of microbial and photochemical oxidation processes that regulate both its reactivity and its persistence during transport. However, the molecular mechanisms governing these oxidative transitions, particularly in tropical ecosystems characterized by strong hydrologic seasonality and substantial inputs of plant-derived material, remain insufficiently resolved. This dissertation integrates ultrahigh-resolution mass spectrometry, optical characterization, …

Aluminum As A Tracer Of Dust Deposition To The Ocean: A Case Study From The Bermuda Region, Tara Elizabeth Williams

OES Theses and Dissertations

Aluminum (Al), a major component of mineral aerosol (dust), partially dissolves in seawater and is widely used as a tracer for estimating time‐averaged dust fluxes to the ocean. Such estimates rely on dissolved Al (DAl) inventories in the surface mixed layer (SML), an assumed SML residence time of DAl (_TDAl), the fractional solubility of Al in dust (Al_S), and the mass fraction of Al in dust. In this study, dust flux estimated from seasonal, water-column DAl data from the Bermuda Atlantic Time-series Study (BATS) region are compared with direct dust flux estimated from contemporaneous measurements of …

Development Of A Digestion Procedure Using Fe2+ Ions For Electrochemical Detection Of Mno2 Particles In Drinking Water, Kayla Elliott, Sarah Jane Payne, Zhe She

Journal of Electrochemistry

Developing methods for detection contaminants in drinking water is essential to ensuring that safe and acceptable quality drinking water is delivered to consumers. While manganese (Mn) was previously known only as a mere aesthetic issue, recent epidemiological data has shown to have negative neurological effects on humans, especially on children, prompting new health-based guidelines by Health Canada and the World Health Organization. In drinking water, Mn exists predominantly as Mn(II) and Mn(IV), and is regulated based on total Mn levels. Interestingly, measurement of Mn particulate using electroanalytical methods has not yet been reported in the literature. Herein, a digestion procedure …

Biocompatible And Antibacterial Pcl-Tio2@Ag/Γ-Cd Mof Nanocomposite Coating For Corrosion Resistance Of Magnesium Alloy In Simulated Body Fluid, Sara Dehghan-Chenar, Hamid R. Zare, Zahra Mohammadpour, Maryam Sadat Mirbagheri-Firoozabad

Journal of Electrochemistry

Magnesium alloys are promising candidates for bio-implant applications due to their biodegradability and biocompatibility. However, their rapid corrosion remains a critical limitation. This study presents the development of a multifunctional nanocomposite coating designed to enhance the corrosion resistance and antibacterial properties of magnesium alloy implants. The coating comprised γ-cyclodextrin metal-organic frameworks (γ-CD MOFs) decorated with TiO₂@Ag core-shell nanoparticles, embedded in a polycaprolactone (PCL) matrix. Immersion tests in a simulated body fluid (SBF) revealed an initially higher corrosion rate for the PCL-TiO₂@Ag/γ-CD MOF coating compared to the coating without TiO₂@Ag nanoparticles; however, it demonstrated significant …

Regulating Lithium Metal Nucleation And Growth For Dendrite Suppression: From Liquid-Electrolyte To Solid-State Batteries, Ao Du, Juan Zhang, Pan Xu, Ya-Jie Li, Kang-Yu Yi, Zhen-Zhen Shen, Hui-Lin Ge, Guang-Wen Zhang, Chao-Hui Zhang, Yu-Hao Wang, Chen-Zi Zhao, Meng-Yang Xu, Yu-Lin Jie, Rui Wen, Shu-Hong Jiao, Si-Qi Shi, Qiang Zhang, Chun-Peng Yang, Yu-Guo Guo

Journal of Electrochemistry

Lithium metal anodes, with a theoretical capacity of up to 3860 mAh·g⁻¹, are regarded as the cornerstone for developing next-generation high-energy-density batteries. However, several key challenges hinder their practical applications, including dendrite formation, unstable solid electrolyte interphase (SEI), side reactions with electrolytes, and associated safety risks. This review systematically explores the mechanisms of lithium nucleation, growth, and stripping in both liquid and solid-state battery systems, analyzing critical theoretical concepts like heterogeneous nucleation thermodynamics, surface diffusion kinetics, space charge effects, and SEI-induced nucleation, which are crucial for understanding the genesis of dendrite growth. Additionally, the review discusses the electrochemical-mechanical …

Exploring Inorganic And Organometallic Chemistry, W. Christopher Boyd Phd

MSL Academic Endeavors eBooks

This textbook, Exploring Inorganic and Organometallic Chemistry, covers the fundamentals of inorganic and organometallic chemistry for undergraduate and graduate students. Both theories of structure and bonding and reaction chemistry are covered, with applications to the catalysis of organic reactions, biochemistry, and drug design. A modular approach allows for basic materials of each chapter to be covered in an undergraduate course, with more advanced material suitable for M.S. and Ph.D. students."