Materials Chemistry Commons^™

Functionalized 2d Hexaazatriphenylene As Hydrogen Storage Platform: A Dft-Guided Design Approach, Islam Gomaa

Nanotechnology Research Centre

No abstract provided.

Mechanical And Thermal Characterization Of Additively Manufactured Carbon/Nylon 12 And Carbon/Peek Composites, Matik Heskin, Bradley Deuser, Thomas P. Schuman, K. Chandrashekhara, John Bayldon, Jeff Degrange, Steven Patterson, Neiko Levenhagen

Chemistry Faculty Research & Creative Works

This study explores additive manufacturing of carbon fiber-reinforced thermoplastic composites using the Composite-Based Additive Manufacturing (CBAM) process. Carbon/Nylon 12 and Carbon/PEEK composites were fabricated and evaluated through mechanical (compression, tensile, flexural, and impact) and thermal (DSC and TGA) tests. Carbon/PEEK exhibited superior mechanical performance, with 97.5% higher tensile strength, 79.8% higher elastic modulus, and 59.6% higher flexural strength compared to Carbon/Nylon 12. Thermal testing showed that Carbon/PEEK had higher thermal stability, beginning degradation at 350 °C versus 298 °C for Carbon/Nylon. These results indicate that CBAM-fabricated Carbon/PEEK composites are suitable for applications requiring high strength and temperature resistance.

Raw Data For Tailoring High Entropy Borides For Hydrogenation: The Influence Of Crystal Morphology And The Exploration Of Catalytic Pathways, Michael Yeung, Ting Wang

Chemistry Department Faculty Scholarship

The high entropy boride (HEB) Al0.2Nb0.2Pt0.2Ta0.2Ti0.2B2, with its unique crystal structure and high coordination (platinum coordinated to 12 borons), has been shown in our previous work to exhibit exceptional catalytic properties, especially in sulfur-rich environments, where traditional platinum catalysts would succumb to sulfur-poisoning. In this work, we investigate the mechanism of the HEB catalyst, first by comparing the synthesis by flux growth, as previously reported, to an arc melted preparation. It is evident that the aluminum flux growth synthesis encourages the growth of single crystals, with clear and defined crystal facets, whereas the arc melted sample results in poorly defined …

Raw Data For A Mild Alkaline Hydrothermal Etchant For Mbene Exfoliation, Michael Yeung

Chemistry Department Faculty Scholarship

Abstract for data:

Raw data for the journal publication, A Mild Alkaline Hydrothermal Ethant for MBene Exfoliation. ReadMe file provided.

Abstract for journal publication:

MoBene (the boride equivalent of MXenes) has been a synthetic challenge because borides degrade in common etching media. Inspired by the intercalation of lithium ions into AlOOH, we hypothesized that a hydrothermal route enables lithium ions to intercalate the aluminum layer of MoAlB and further separate the MoB sheet apart. Here, MoBene is first synthesized through a mild hydrothermal etching method with dilute lithium hydroxide. X-ray diffraction showed a peak at 8.9°, confirming an exfoliated layered …

Structure–Property Relationships Mediated By Lone Pairs And Vacancies In Oxychalcogenides: A Combined Experimental And Theoretical Study, Hoa Hn Nguyen

Chemistry & Biochemistry Dissertations - Archive

Structure–property relationships in some oxychalcogenide materials are strongly governed by the interplay between stereochemically active lone pairs and anion vacancy formation. Through a combination of density functional theory (DFT), synchrotron and neutron total scattering and optical characterization, this work elucidates how local symmetry breaking, chemical substitution, and vacancy dynamics influence electronic and optical behavior across several lone pair-containing systems. In crystalline TeO₂, all three polymorphs exhibit wide band gaps with Te⁴⁺ 5s² lone pairs contributing significantly near the valence band edge. Oxygen vacancy formation is thermodynamically favorable and induces asymmetric charge redistribution and enhanced polarizability, supporting …

Thermo-Rheological And Tribological Properties Of Low- And High-Oleic Vegetable Oils As Sustainable Bio-Based Lubricants, Abiodun Saka, Tobechukwu K. Abor, Anthony C. Okafor, Monday U. Okoronkwo

Mechanical and Aerospace Engineering Faculty Research & Creative Works

Vegetable oil-based lubricants have attracted increased research attention in recent decades as sustainable alternatives to conventional petroleum-based lubricants in metal machining. However, more studies are required to fully elucidate the thermo-rheological and tribological properties. This study presents an investigation of the thermo-rheological and tribological properties of different vegetable oils, including low- and high-oleic soybean oil, high-oleic sunflower, safflower, and canola oils. The lubricity, and evolution of viscosity and thermodynamic properties as a function of temperature were investigated to obtain important parameters including the viscosity index, flow behavior index, flow activation energy, specific heat capacity, thermal conductivity, coefficient of friction, contact …

Synthesis Of Bio-Orthogonal Hydrogels For 3d Cell Culture Via Penicillamine Β-Thiolactone-Mediated Native Chemical Ligation, Kaelin E. Marshall, Matthew E. Currier, Nathan J. Oldenhuis

Honors Theses and Capstones

Many hydrogel systems designed to mimic the extracellular matrix (ECM) employ thiol-based chemistries with undesirable functional groups, including vinyl sulfones and methacrylates. In downstream applications, any unreacted functional groups are problematic and render hydrogels non-viable for human use. Here, we introduce modifications to the Native Chemical Ligation (NCL) mechanism, exploring the elimination of cytotoxic byproducts and increased reaction rate by using a β-thiolactone. The inclusion of the β-thiolactone results in retention of the thiol within the gel, as well as enhanced kinetics due to the thermodynamic favorability of the ring opening and amide formation. We achieved this by functionalizing 4-arm …

Biomechanics Of The Atherosclerotic Lipidome: (Un)Expected Statin Interactions And Membrane Remodelling, Ethan M. Fong

Pomona Senior Theses

Statins interact with lipid membranes in ways that shape their pharmacokinetics, off-target effects, and pleiotropic actions, yet these interactions' mechanical and biophysical consequences remain poorly understood. This thesis employs a combination of surface plasmon resonance (SPR), quartz crystal microbalance with dissipation monitoring (QCM-D), and rheological modelling to characterize how representative statins intercalate within biomimetic supported lipid bilayers (SLBs) of healthy and diseased composition. SPR reveals that lipophilic statins exhibit higher apparent affinities and slower dissociation kinetics, especially in cholesterol- and anionic lipid-rich membranes. QCM-D analyses demonstrate that statins alter membrane mass, dissipation, and interfacial stiffness in a statin- and membrane-dependent …

Synthesis And Characterization Of Eco-Engineered Hollow Fe2o3/Carbon Nanocomposite Spheres: Evaluating Structural, Optical, Antibacterial, And Lead Adsorption Properties, Islam Gomaa

Nanotechnology Research Centre

This work presents a facile mechano-thermal route for the synthesis of carbon-decorated, hollow, mesoporous α-Fe2O3 microspheres. Comprehensive characterization (XRD, XPS, FT-IR, SEM/EDX, TGA, zeta-potential) confirmed the formation of phase-pure hematite with nanoscale crystallites (~19 nm), substantial residual surface carbon (~40 wt%) consistent with Fe–O–C linkages, and a positive surface charge (+15.9 mV). The hierarchical hollow/mesoporous architecture enables fast ion transport and provides extensive interior binding sites, resulting in rapid Pb(II) uptake that reaches 92% removal in ≈15 min at pH 5.0. The adsorption follows a Langmuir isotherm (qmax ≈ 70.6 mg/g) and pseudo-second-order kinetics, indicative of chemisorption coupled to efficient …

Explorations Of Dna-Single-Walled Carbon Nanotube Interactions To Develop Multiplexed Molecularly Specific Biosensors For Inflammation, Amelia K. Ryan

Dissertations and Theses

Inflammatory cytokines such as interleukin-6 (IL-6) and interleukin-12 (IL-12) are central regulators of immune signaling and key biomarkers of disease, yet existing assays for their detection remain slow, invasive, and lack multiplexing ability. This dissertation advances the development of single-walled carbon nanotube (SWCNT) optical nanosensors capable of real-time, multiplexed, and molecularly specific cytokine detection through innovative use of single-stranded DNA (ssDNA) interfaces.

First, an IL-6-specific DNA aptamer was employed as both a dispersing agent and recognition probe for SWCNT fluorescence sensing. Sequence modifications, including anchor domains, truncations, and thermally induced refolding, were systematically tested to optimize sensitivity and selectivity. The …

Development, Synthesis And Characterization Of Advanced Low- Cobalt And High-Nickel Cathode Materials For Lithium-Ion Batteries, Arjun Patel

Theses and Dissertations

This dissertation focuses on the improvement of structural and electrochemical stability of active materials for lithium-ion batteries. It explores the modification strategies to mitigate the issues related to Ni-rich cathode materials, along with the continuous production of cathode precursors using a slug flow reactor to improve the quality of the product.

The First part of the dissertation examines the effect of substitution of cobalt with aluminum and iron on the electrochemical stability of Ni-rich lithium nickel cobalt manganese oxide (NCM) materials. This study investigates how Al and Fe doping work and how they impact the performance and stability of these …

Facile Synthesis Of Gold, Copper, And Silicon Nanostructures By Laser Ablation In Liquid, Nicholas Simpson

Theses and Dissertations

Metal nanoparticle (NP) synthesis is a continually evolving area of research, owing to the widespread application of NPs in fields such as catalysis, drug delivery, and biosensing. Compared to bulk metal material, NPs contain a larger proportion of surface atoms and exhibit unique optical properties, thus making them ideal for applications where maximizing surface interactions is key. Moreover, their compositions can be altered in several different ways, as evidenced by metal alloy, core/shell, supported, and defective NPs. While conventional synthesis methods are capable of producing NPs in large quantities, they often require conditions of high temperature and pressure, strong reducing …

Catalytic Deoxygenation Of Oleaginous Biomass To Renewable Diesel And Sustainable Aviation Fuel Via Decarboxylation/Decarbonylation, Chukwudalu Great Umenweke

Theses and Dissertations--Chemistry

Several technologies have been developed to produce hydrocarbon biofuels – renewable diesel (RD) and sustainable aviation fuel (SAF) – from fats, oils, and greases (FOG), with the hydroprocessing of esters and fatty acids (HEFA) representing one of the most mature pathways. In its current form, HEFA is mainly reliant on the hydrodeoxygenation (HDO) reaction, which has several drawbacks since HDO requires large amounts and pressures of hydrogen, feedstocks of high purity and cost, as well as problematic sulfided catalysts that risk contaminating the biofuel product with sulfur. A process based on decarboxylation/decarbonylation (deCO_x) offers an attractive alternative to …

Towards Automating The Study And Discovery Of Electroactive Π-Conjugated Molecules, Rebekah Ann Duke-Crockett

Theses and Dissertations--Chemistry

Chemistry is entering a new paradigm of automation and data-driven discovery. Automated discovery is grounded in well-curated “big data.” As generative and predictive models fueled by simulation data see growing success, emerging robotic automation enables the generation of unprecedented volumes of experimental data. Automation-powered, data-driven approaches hold tremendous potential for groundbreaking insights and innovations, particularly in the study and discovery of electroactive π-conjugated molecules. Realizing this potential, however, requires democratizing chemical data and the automation needed to generate and use it. There is a need to expand access to the tools for findable, accessible, interoperable, and reusable (FAIR) data management …

Machine Learning Models For Molecular-Based Functional Organic Materials, Moses Ogbaje

Theses and Dissertations--Chemistry

Organic semiconductors (OSC) are of interest for a wide range of flexible optoelectronics applications, including transistors, solar cells, and sensors, to name a few. Despite their promise, the design and optimization of OSC pose significant challenges due to the complexity of the structures of the molecular building blocks, varied packing configurations of these building blocks in the solid state, which impacts the optical and electronic response, and sensitivity of the solid-state packing to material processing conditions. Accurately predicting the solid-state properties of OSC traditionally requires high-level quantum mechanical methods. These methods, however, can be computationally demanding, particularly for large molecules …

Exploring The Relationships Between Molecular Structure And Crystal Packing In Small-Molecule Organic Semiconductor Materials, Dean A. Windemuller

Theses and Dissertations--Chemistry

Organic semiconductor materials (OSCs) are rapidly becoming a vital part of the technological landscape. They possess unique properties that make them attractive for the electronics industry. Relatively low-temperature and low-cost processing are a large part of the promise of OSCs. Perhaps more importantly, organic materials can be modified in a relatively straightforward manner, presenting an opportunity for them to be tuned and adapted to a variety of purposes and applications. Polycyclic aromatic hydrocarbons (PAHs) form a large group within the field of OSC research. Some of the most promising high-performance materials in this category to-date are acenes and heteroacenes. This …

Effects Of A-Site Cation Structure And B-Site Metal On Optical And Electronic Properties Of 2d Ruddlesden-Popper Phase Tin-Based Hybrid Perovskites, Henry Pruett

Theses and Dissertations--Chemistry

Organic metal halide perovskites (HPs) are attractive materials for a variety of electronic applications due to their low cost, tunable band gaps, excellent charge transport properties, and high photoluminescence efficiency. As such, HPs are being investigated for use in solar cells, photodetectors, X-ray detectors, light emitting diodes, field effect transistors, lasers, resistive random-access memory, etc. Currently the most popular metal used in HPs is lead, but the use of lead comes with the potential for heavy metal exposure. Tin-based perovskites offer a less hazardous alternative, but their optoelectronic properties lag behind those of lead and less work has been done …

Catalytic Innovation For Sustainable Styrene Production: Green Chemistry Strategies Utilizing Octahedral Ruthenium (Ii) Complexes Supported By A Single Bipyridine Ligand, Kennedy G. Musso, Brandon Quillian, Clifford Padgett, Jose Jimenez

College of Graduate Studies: Theses & Dissertations

This study investigates: 1) the synthesis and reactivity of the mono- substituted systems, [κ²-(t-bipy)Ru(NCMe)2(Ph)(PR3)][BArF'] supported by different ancillary ligands PR3 = (P(OCH3)3 and P(CH3)3) and a single bidentate ligand, 4,4′-di-tert-butyl-2,2′-bipyridine (t-bipy), and 2) UV/heat formation of di-PR3 and tri-PR3 systems supported by a single bidentate ligand to better understand the mechanism of styrene production. Utilizing [(η6-p-cymene)RuI(µ-I)]2 (1), the complexes (η6-p-cymene)RuI2(P(OCH3)3) (2) and (η6-p-cymene)RuI2(P(CH3)3) (3) were synthesized and phenylated to produce (η6-p-cymene)RuI(Ph)(PR3) (6; PR3 = P(OCH3)3 and 7; PR3 = P(CH3)3). Complex 4, (η6-p-cymene)RuCl2(P(CH3)3), was also synthesized and phenylated to produce (η6-p-cymene)RuClPh(P(CH3)3) (5) to understand the impact of chloride versus iodine …

Characterization And Optimization Of Sand And Tung Oil-Based Resins For Binder-Jet 3d Printing, Daniel I. Ajiola

College of Graduate Studies: Theses & Dissertations

Binder-jet 3D printing as a transformative technology in additive manufacturing, offers the ability to fabricate complex structures with diverse materials. This thesis investigates the use of a sustainable tung oil-based resin to create composites, exploring the potential for an eco-friendly alternative to synthetic binders.

The aim of this research is to develop and characterize a bio-based resin formulation, using tung oil as the primary binder, for application in binder-jet 3D printing with sand as the reinforcement. The resin formulation was prepared by combining tung oil, n-butyl methacrylate, divinylbenzene, and di-tert-butyl peroxide in precise proportions, ensuring a balanced mixture that supports …

Synthesis And Characterization Of A Biobased Polymer From Tung Oil And Pine Rosin & Characterization Of Polyhydroxybutyrate., Arijanet P. Osumah

College of Graduate Studies: Theses & Dissertations

This thesis presents two independents but thematically aligned research projects focused on the development and evaluation of sustainable polymers. The first involves the synthesis and characterization of a biobased polymer derived from tung oil and pine rosin. Tung oil, which is a triglyceride was chemically modified to produce tung oil diglyceride (TDG), which subsequently reacted with abietic acid-rich pine rosin to yield tung oil abietate (TOA), a biobased monomer. The TOA monomer was polymerized with butyl methacrylate (BMA) and divinylbenzene (DVB) using di-tert-butyl peroxide (DTBP) as a thermal initiator. The resulting polymer was thoroughly characterized using Fourier transform infrared spectroscopy …