Materials Chemistry Commons^™

Computational-Experimental Synergy As A Predictive And Interpretive Tool Through Metal-Organic Framework Investigations, Cristian Sayers

Graduate Student Theses and Dissertations

In the search for tunable materials platforms capable of addressing both clean energy conversion and viable post-combustion carbon capture, metal-organic frameworks (MOFs) have emerged as a uniquely versatile class of porous solids offering high specific surface area, structural tunability, and chemically addressable metal nodes and organic linkers. Realizing their potential requires understanding behavior that spans atomic-scale electronic structure and bulk-scale property response, a regime in which neither computation nor experiment alone is sufficient. This work attempts to develop a tighter integration between density functional theory (DFT) and laboratory investigation, treating the two modalities as mutually informing probes of the same …

Nanoscale Structure And Spontaneous Self-Assembly Of Hydrothermal Organic Products, Glorianne P. Dorce

Chemistry and Chemical Biology ETDs

Carbon nanomaterials derived from citric acid and urea exhibit behaviors that challenge conventional structure–property models based on static bulk descriptions. This study examines how precursor pairing and reaction duration, post‑synthetic thermal history, and time‑dependent aging govern nanoscale organization and optical response. Through controlled synthesis and processing, distinct nanostructures with tunable structural and spectroscopic profiles are generated.

A multiscale framework integrating nano‑FTIR, atomic force microscopy, and thermal analysis reveals chemical heterogeneity and continuous structural reorganization across length scales. By correlating local chemical environments with optical behavior, we show that fluorescence efficiency and photostability depend on specific nanoscale architectures rather than average …

Adsorption Of Pfas On Bridged Functionalized Organosilica Materials, Elisha Lawerh Kabutey

Electronic Theses and Dissertations

PFAS are hazardous contaminants that have a devastating impact on human health and the environment. Their hazardous nature has led to the development of various adsorption methods for removing these contaminants from water sources. In this study, functionalized organosilica materials were synthesized from bis[3-(trimethoxysilyl)propyl] amine using the sol-gel method. The surface amino groups of the organosilica were converted into amine hydrochloride groups. Their adsorption properties were evaluated using salts of perfluorooctanoic acid, perfluorooctanesulfonic acid, and perfluorobutanesulfonic acid. Results showed excellent adsorption capacity of the materials. Adsorption of PFAS leads to particle agglomeration and flotation of the spent material. A column …

Engineering Silicone Magnetic Fluids For Localized Radiation Attenuation During Ocular Melanoma Brachytherapy, Zachary L. Caprow

All Dissertations

Ocular melanoma is commonly treated using plaque brachytherapy; however, radiation-induced damage to healthy ocular tissues frequently results in partial or complete vision loss. This work investigates the development of an injectable, magnetically responsive silicone magnetic fluid designed to localize adjacent to the tumor and attenuate low-energy gamma radiation during treatment.

The material system consists of iron oxide nanoparticles surface-functionalized with a siloxane polymer, in which the nanoparticles provide magnetic responsiveness and radiation attenuation, while the polymer coating ensures colloidal stability, injectability, and biocompatibility. A one-pot synthetic approach was developed wherein a functionalized siloxane polymer containing iron-affinitive groups was reacted with …

Exploring The Effects Of Polymer-Graphene Interactions On Bulk Composite Properties Using Finite Element Analysis, Bryant Grove

Dissertations

As a filler in high performance materials, graphene significantly enhances the mechanical properties of polymer composites. Experimental characterization of graphene composite enhancements is limited by labor-intensive processes in both synthesizing composites for different purposes and in characterizing the interactions between graphene and polymer composites that lead to these enhancements. Computational approaches such as finite element analysis (FEA) are suitable alternatives that go beyond experimental analysis. This dissertation demonstrates the utility of FEA in analyzing polymer graphene composites with an emphasis on modeling the interaction between graphene fillers and the matrix within the interphase formed between them. The accessible design framework …

Comparative Development Of Mof‑Based And Mof‑Free Agnp Functionalized Zno Nanorod–Cotton Fabric Composites For Photocatalytic Applications, Md Al Mamun

Master's Theses

Photocatalysis offers a cost‑effective and environmentally friendly strategy for degrading organic pollutants and addressing energy and environmental challenges. This study initially explored MOF‑based cotton‑fabric‑supported ZnO nanorod composites but found that the MOF component primarily acted as an adsorbent rather than an effective photocatalyst. Consequently, MOF‑free composites were developed by directly growing ZnO nanorods on cotton fabric and functionalizing them with silver nanoparticles. Photocatalytic testing revealed that AgNP‑modified ZnO nanorods, particularly at 10 mM AgNP, exhibited superior dye degradation efficiency, thereby demonstrating a scalable and effective photocatalytic platform.

Hollow Nickel-Iron Nanoshells As Electrocatalysts For The Oxygen Evolution Reaction, Jonathan Batey

Chemistry & Biochemistry Undergraduate Honors Theses

The development of highly active and affordable catalysts for the oxygen evolution reaction is crucial to achieve a future where hydrogen is generated cleanly using renewable methods. Ni-Fe nanocatalysts show great promise in this area, as they are affordable and highly active. However, to overcome the industrial dominance of steam methane reforming, their activity needs improvement. This work aims to increase the activity of Ni-Fe nanocatalysts by making hollow nanostructures. Hollow Ni-Fe nanostructures were synthesized by coating a Cu template with Ni and Fe, followed by the etching of the Cu template. This left hollow Ni-Fe nanoshells, which were used …

Tunable Physical Color In Nanostructured Materials: Exploring Reversible Mechanisms For Active Optical Control, Matt Hughes

Chemistry & Biochemistry Undergraduate Honors Theses

Vanadium Dioxide (VO₂) thin films have been grown on silicon wafers using atomic layer deposition of TDMAV (tetrakis(dimethylamino)vanadium(IV)) and H₂O as precursors. A quartz crystal microbalance (QCM) measurement was used during deposition to confirm growth and resulted in a growth rate of approximately 0.6 Angstroms/cycle. X-Ray Reflectivity (XRR) was performed to confirm growth thickness and reported an approximately 30 nm thin film after 500 cycles of TDMAV precursor deposition. X-Ray photoelectron spectroscopy was utilized to determine the phase of the vanadium samples and confirmed the presence of vanadium dioxide as prepared and after annealing under nitrogen …

Taking A Deeper Look: Attributing Tonal Values Of Photolumens To Their Emulsions Using Scanning Electron Microscopy, Anna M. Moore

All Theses

This thesis examines whether tonal variation in photolumens made with historic silver gelatin photographic papers can be linked to differences in elemental composition. Photolumens are cameraless photographic images created by placing objects directly on light-sensitive paper and exposing them to ultraviolet light. Because expired and historic darkroom papers often produce unpredictable colors and tones, this study asks whether visually defined tonal groups also show measurable chemical differences.

Twenty historic paper samples were exposed, documented, and sorted into five tonal groups based on visible image characteristics. Each sample was then analyzed using scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM-EDS) …

Insertion Of Noble Metal Free Cathodic Catalyst Layer With Fe-N-C Catalyst For Boosted Performance Of Pemfc, Shi Zhou, Muhammad Tariq, Asif Nadeem Tabish, Muhammad Salman, Fan-Di Ning, Muhammad Rayyan Tayyab, Ran-Ran Peng, Meng-Geng Hao, Wen-Mu Li, Xiao-Chun Zhou

Journal of Electrochemistry

Economical Fe-N-C catalysts are considered as promising alternatives to platinum group metal catalysts for proton exchange membrane fuel cells (PEMFCs). Despite exhibiting robust activity on rotating disk electrodes, their performance within membrane electrode assemblies often experiences limitations, such as decreased O₂ diffusion, high H₂O₂ formation, low proton conduction, and a lower electron transfer number. In this study, key factors, including proton transport, electron conduction, and gas diffusion within air-breathing PEMFCs, have been investigated by adjusting cathode catalyst layer (CCL) compositions. From the experimental results, the optimal peak power density was obtained when the loading of Fe-N-C …

Molecular Catalysts For Electrochemical Nitrogen Activation Toward Sustainable Ammonia Synthesis, Jin-Xiu Han, Hao Xue, Xian-Biao Fu

Journal of Electrochemistry

Homogeneous electrocatalytic nitrogen reduction reaction (NRR) provides a powerful framework to interrogate molecular nitrogen-fixation pathways under mild conditions. By tuning the metal center, ligand architecture, and reaction medium, these systems enable capturing key intermediates and delivering mechanistic insight at the molecular-level resolution. Nevertheless, advances remain constrained by highly reduced operating potentials, intense competition from the hydrogen evolution reaction (HER), limited durability in turnover, and inadequate long-term stability.

In this review, we take electron delivery to the molecular active site as the guiding principle for organizing homogeneous electrochemical N₂ activation and transformation. We classify reported systems into direct electron transfer …

Water-Driven Solid Electrolyte Interphase Governs Continuous-Flow Ammonia Electrosynthesis, Peng-Bo Liu, Sheng-Liang Zhai, Ji Huang, Zhong-Shuo Zhang, Jie Zeng, Shao-Feng Li

Journal of Electrochemistry

Flow-cell architectures have emerged as a powerful platform for continuous and stable lithium-mediated nitrogen reduction (Li-NRR), enabling ambient-condition electrochemical ammonia synthesis and offering a promising alternative to Haber-Bosch processes. However, Li-NRR is exceptionally sensitive to trace water, and even minor variations in water content can profoundly alter interfacial chemistry. Here, we systematically investigate how initial water concentration affects Li-NRR performance in a continuous-flow cell. Excess water drives the formation of a thick solid electrolyte interphase (SEI) layer, which may impede nitrogen access to metallic lithium and hinder lithium-ion transport. As a result, the ammonia Faradaic efficiency collapses from ~61% to …

Techno-Enviro-Economic Analysis Of Precipitated Calcium Carbonate Production From Carbon Dioxide In Cement Industry Flue Gas And Calcium Hydroxide, Natalia Debora Panggabean, Widodo Wahyu Purwanto

Journal of Materials Exploration and Findings

CCUS is a technological solution to reduce emissions from the cement industry, which is the second largest CO2-intensive industry. This study aims to analyze technical, economic, and environmental performance of Precipitated Calcium Carbonate (PCC) synthesis in cement industry flue gas. The process simulation includes the CO2 capture system from cement plant, CO2 captured used as feedstock for PCC synthesis process through its reaction with calcium hydroxide. The simulation was carried out using ASPEN Plus software. Technical analysis was performed to determine the CO2 capture efficiency and PCC synthesis efficiency. Economic analysis was conducted to calculate CO2 capture cost and production …

Feasibility Analysis Of Thermal Oxidizer To Determine Remaining Life Using Fitness- For-Service Level 3 Method, Yudhi Yudistirawan, Donanta Dhaneswara, Wahyuaji Narottama Putra, Gama Widyaputra, Dewi Kurnia Suci, Agung Putra Mahardhika

Journal of Materials Exploration and Findings

An aged thermal oxidizer (TOX) in the oil and gas industry necessitates a comprehensive evaluation to ensure its continued safe operation. This study presents a Remaining Life Assessment (RLA) and a Fitness for Service (FFS) evaluation for the four main components of the TOX, in accordance with API 510, API 579/ASME FFS-1, and ASME BPVC Section VIII Div-1 standards. The investigation includes the determination of maximum stress and maximum temperature required to assess the operational viability of the reactor. The four components are radiant, convection, transition, and stack sections—were modeled using the finite element method (FEM). Following the geometric modeling, …

Assessing Passenger Electric Vehicle Growth Strategies And Their Impacts On Electricity Demand Load And Co2 Emissions In Aceh Province To Achieve Net Zero Emission Target By 2060, Taufik Hidayat, Widodo Wahyu Purwanto

Journal of Materials Exploration and Findings

The electrification of the transport sector is a crucial pathway for achieving Indonesia’s Net Zero Emissions (NZE) target by 2060. This study assesses the potential impact of passenger electric vehicle (EV) penetration on electricity demand and CO2 emissions in Aceh Province through a scenario-based modelling approach. Two policy-aligned scenarios are assessed: a low-penetration (LP) scenario and a high-penetration (HP) scenario. Using the Gompertz model and the ASIF framework, total CO2 emissions were projected from 2020 to 2060. Results show that although higher EV penetration reduces direct emissions from internal combustion engine (ICE) vehicles, total CO2 emissions increase more significantly under …

Czts Nanoparticles As Cost Efficient Catalysts For Producing Green Hydrogen, Aidan Hau

Undergraduate Research Symposium (2026- )

Hydrogen gas is produced to be used as feedstock, fertilizer, and fuel. Traditional hydrogen production produces “gray hydrogen” in a process that uses and releases fossil fuels into the atmosphere. One way to produce “green” hydrogen is with renewable energy technologies that produce hydrogen gas using electrolysis without emitting fossil fuels. In electrolysis, the hydrogen atoms bonded to oxygen in a water molecule are split to produce hydrogen. A typical catalyst for this process would be a precious metal like palladium, which can be costly. In order to make green hydrogen production more affordable, an alternative catalyst composed of CZTS …

Understanding The Binding Of Nickel(Ii) Bromide To A Zirconium Metal-Organic Cage For Heterogeneous Catalysis, Luci Green

Caroliniana Undergraduate Research Journal

Heterogeneous catalysts offer inherent advantages in improving the sustainability of industrial chemical processes. Their high ease of separation and recyclability has the potential to reduce the cost, waste, and energy consumption of processes that currently rely on homogeneous catalysts. Metal–organic cages (MOCs) are an attractive material for heterogeneous catalysis due to their discrete and highly tunable structures, which can be functionalized by binding these complexes with catalytically active metals. The specific objective of this study is to provide preliminary insight into the binding of nickel(II) bromide (NiBr₂) to zirconium MOCs, which was done by studying the binding of …

Synthesis And Hydrothermal Evaluation Of Poly(Styrene Phosphonate) For Conformance Control In Geothermal Reservoirs, Sara Mccauley

Miners Solving for Tomorrow Research Conference

As atmospheric carbon dioxide levels continue to rise, geothermal energy has emerged as a promising energy alternative to fossil fuels. A barrier to widespread implementation and energy production efficiency is macro-heterogeneity of the rock matrix. Cracks, void spaces, and flow conduits divert fluid flow away from unswept portions of the geothermal reservoir and can cause cooling of the reservoir. Flow heterogeneity has been treated in oil reservoirs by injecting hydrogel particles that travel preferentially to ultra-high permeability zones and selectively block fluid flow in these regions. We are applying polymer hydrogels that withstand hydrothermal conditions of 225 up to 275°C …

Transition Metal Chalcogenide As Multifunctional Biosenser To Detect Neurochemicals, Amitav Sen

Miners Solving for Tomorrow Research Conference

The development of highly sensitive real-time sensing platforms for selectively detecting dopamine (DA) and norepinephrine (NE) is of significant clinical importance since these are closely associated with several neurodegenerative disorders. Herein, we report copper telluride (Cu₂Te) nanostructure as a bifunctional electrocatalyst for the simultaneous detection of dopamine and norepinephrine. Cu₂Te exhibits excellent electrocatalytic activity toward both DA and NE oxidation, as demonstrated by detailed electrochemical measurements. High sensitivities of 24 and 40 µA cm⁻² µM⁻¹ for DA and NE, respectively, were obtained with a wide linear detection range of 10–200 nM and low limit of detection (LOD), 31 nM for …

Asphalt Pavement Rejuvenation Investigated By Nuclear Magnetic Resonance Relaxometry, Catherine Skaggs

Miners Solving for Tomorrow Research Conference

Asphalt is a relatively inexpensive material commonly used for road pavements; however, asphalt ages from exposure to oxygen and UV radiation, leading to loss of elasticity, which leads to cracks and potholes. To slow or reverse asphalt aging, pavement preservation treatments are in use. It’s unclear whether these treatments truly rejuvenate the pavement structure or merely offer a short-term benefit. Nuclear Magnetic Resonance (NMR) relaxometry is an analytical technique that uses the recovery of excited nuclear magnetization as a parameter to gain insights into molecular environments. Recovery-time distributions gathered from asphalt materials show differences between regular and rejuvenated asphalt samples, …