Chemical Engineering Commons^™

Process Modeling, Operability Analysis, And Techno-Economic Optimization Of Soecs For Sustainable H2 Production, Krishna Murthy Busam

Graduate Theses, Dissertations, and Problem Reports (ETD)

The global imperative to decarbonize energy systems has intensified research into sustainable hydrogen production pathways, as hydrogen emerges as a critical energy carrier for sectors difficult to electrify directly. Among water electrolysis technologies, solid oxide electrolyzer cells operating at elevated temperatures offer the highest theoretical efficiency by utilizing thermal energy to reduce electrical energy requirements, yet comprehensive frameworks integrating electrochemical modeling with process operability analysis and techno-economic optimization remain scarce in the literature. This dissertation develops a process systems framework for proton-conducting solid oxide electrolyzer cells that bridges the gap between fundamental electrochemical phenomena and industrial-scale process economics. At the …

Convergence Of High Throughput Experimentation And Machine Learning To Rapidly Advance Application-Specific Polymer Development, Mashrafee Aryan, Daniel Struble, Felix Campbell, Saroj Upreti, S. M.Ashik Abedin, Aahil Khambawla, Jeetain Mittal, Michael S. Dimitriyev, Emily B. Pentzer, Svetlana A. Sukhishvili, Xiaodan Gu, Boran Ma

Faculty Publications

Machine learning (ML) has heavily influenced the way scientific study is done with demonstrated successes in nearly every field. However, furthering performance and explainability of ML models in increasingly complex systems and with increasingly demanding outcomes requires a significant influx of high-quality data. To that end, this Review covers some of the techniques, instrumentation, and methodologies that have shown promise for significantly accelerating the discovery of polymer materials, optimization of their properties, and elucidation of property–application relationships through high throughput (HT) experimentation, characterization, and analysis. Attention is given to not only ML, but also to hardware advancements and their synergy …

Aqueous Iron Electrowinning: From Electrolyte Engineering To The Unexplored Potential Of Acetate Systems, Chodwell N. Verenga

Dissertations, Master's Theses and Master's Reports

Iron electrowinning and electrodeposition sit at the intersection of classical metallurgy and developing sustainable manufacturing. With the iron and steel industry responsible for 7 - 9% of global CO₂ emissions, low-temperature electrochemical pathways for iron production have garnered significant research interest. This review examines the fundamental electrochemical principles governing iron deposition, the thermodynamic constraints imposed by the iron-water system, and the kinetic challenges posed by the parasitic hydrogen evolution reaction (HER). The three key electrolyte systems are objectively evaluated: acidic sulfate and chloride electrolytes, alkaline suspension electrolytes and water-in-salt electrolytes. Their operating parameters, faradaic efficiencies, energy consumption and deposit characteristics …

Numerical And Experimental Evaluation Of A Simple, Low-Energy Lunar Volatile Separation Technology, Eleanor L. Zimmermann

Dissertations, Master's Theses and Master's Reports

In-situ resource utilization (ISRU) is the practice of finding, extracting, and using the local resources found on extraterrestrial bodies, such as the Moon and Mars. ISRU enables in-situ production of mission consumables—such as rocket fuel and potable water—which will be critical for establishing a sustainable human presence on the Moon, a goal NASA intends to accomplish by 2028 with the Artemis missions. The separation and liquefaction of locally extracted volatiles—such as water, CO₂, and Methane—is an essential component in lunar surface sustainability, but there are very few technologies being developed for this purpose. This report introduces the Radiative …

Mechanical Fractionation Of Wheat Middlings For Application In Pyrolysis And Animal Feed, Okwudili I. Obiakor

Dissertations, Master's Theses and Master's Reports

Wheat middlings are grain byproducts that are underused for bioenergy production despite having a high lignocellulose content. Its use as a feedstock for catalytic pyrolysis depends on effective and sustainable fractionation to enhance efficiency and product yield. This study tested mechanical pre-fractionation (sieving and air classification) to reduce ash content of certain fractions to < 1% for catalytic pyrolysis and enrich nutrient levels of other fractions for feed applications. Wheat middlings were separated into 11 fractions using screen sizes from 106 µm to 1651 µm, and the composition of each fraction was characterized (ash, protein, structural carbohydrates, lignin, starch, and simple sugars). For cyclone separation, a full factorial design was used to study the effect of air velocity (15,18, 20 m/s) and feed rate (33, 35, 38 kg/h) on the amount of material collected in the underflow and overflow, and the composition of these fractions was characterized. Sieving showed a pronounced segregation of ash content, from 4.5% to 6.5% in wheat middlings fractions, with 5.7% being the lowest for coarse fractions which has higher lignocellulose content, and 4.5% in the fine fraction (150-212 µm). The same defined enrichment was observed in all nutrients except for protein. Starch enrichment zone were defined in the fine fractions (212 µm and below), for structural carbohydrates and lignin in the coarse fractions (600 µm and above), and for ash in coarse fractions (1180-1651 µm). In contrast, protein content was not significantly different between various fractions (p value=0.787). The fiber rich fraction (> 600 µm), suitable for pyrolysis, which have a composite ash value of 6.0% can be sorted and mixed with intermediate fractions to reduce ash to 5.3% and the remaining fractions rich in digestible nutrients used for animal feed formulation. Compared to sieving, cyclone separations did not …

Ansys Discovery And Fluent Files For Modeling A Hydrocyclone With Scco2 And Coal Fly Ash, Isaiah Morones, Catherine Brewer

Chemical & Materials Engineering: Datasets

No abstract provided.

Electrochemical Hemoglobin Biosensors For Point-Of-Care Diagnostics, Ashwini Dantanarayana, Gymama Slaughter

Center for Bioelectronics Publications

Hemoglobin (Hb) and its glycated variant (HbA1c) are essential clinical biomarkers for diagnosing anemia, acute hemorrhage, and long-term glycemic control. The growing demand for decentralized point-of-care (POC) testing has accelerated the development of rapid, inexpensive, and portable electrochemical sensing platforms. These technologies exploit the intrinsic redox activity of the heme prosthetic group, yet achieving efficient direct electron transfer (DET) remains a fundamental challenge because the electroactive iron center is deeply embedded within the globin structure. This review critically examines recent advances in electrochemical Hb sensing, tracing the evolution of electrode architectures from conventional carbon substrates to nanostructured materials, including graphene, …

The Composition Of Gases From A Diffusion Flame Above Longleaf Pine Needle Fuel Beds, David R. Weise, Thomas H. Fletcher, Timothy J. Johnson, Weimin Hao, Russell G. Tonkyn, Catherine A. Banach, Javier Palarea-Albaladejo, Mahsa Alizadeh, Stephen Baker

Faculty Publications

The gas and tar composition of a wildland fire diffusion flame from longleaf pine needles is currently relatively unmeasured and more data are needed to fill in the gap between pyrolysis data and smoke plume data, thus improving physical and chemical modeling of wildland smoke formation. A pilot experiment to measure light gas and tar composition of such a flame is described for three flame zones: persistent flame (flame base), intermittent flame, and smoke plume. Flame gases from 24 experimental fires were collected in canisters and analyzed for CO2, CO, H2, CH4, and C2 to C7 hydrocarbon gases. Other light …

Optimization Of Carbon Capture And Sequestration In The Tri-State Hub West Virginia, Ohio, And Pennsylvania, Saif Abdullah Saif Al-Nabhani

Graduate Theses, Dissertations, and Problem Reports (ETD)

Carbon Capture and sequestration (CCS) is a critical way for the decarbonization of power and industrial sectors. The Tri-State area between West Virgina, Ohio and Pennsylvania are a diverse region with various CO₂ sources, deep saline, depleted reservoirs, pipeline network, and the midstream infrastructure that makes it possible for Captured CO₂ to be safely and economically moved and stored over long periods of time. This project addresses the need for an integrated optimization framework that includes CO₂ sources to potential storing sites using a transportation network design and a subsurface model that secures storage and minimizes leakage risk.

The model …

Elucidating Structure–Reactivity Relationships In Ni-Catalyzed Co2 Methanation, Majed Alam Abir

Graduate Theses, Dissertations, and Problem Reports (ETD)

The catalytic hydrogenation of carbon dioxide (CO₂) to methane represents a promising strategy for carbon utilization and renewable energy storage within power-to-gas systems. When coupled with hydrogen derived from renewable electricity, CO₂ methanation enables the conversion of intermittent energy sources into storable and transportable chemical fuels compatible with existing natural gas infrastructure. Nickel-based catalysts have emerged as leading candidates for this reaction due to their high activity towards CO₂ methanation, abundance, and cost. However, the performance and long-term stability of Ni catalysts are strongly influenced by catalyst support properties, Ni nanoparticle size, and promoter effect, and …

Numerically Evaluating The Effect Of Extrusion Angle On Material Flow And Thermal Behaviour During Additive Friction Extrusion Deposition (Afed), Numan Habib, Ferdinando Guzzomi, Ana Vafadar

Research outputs 2022 to 2026

Additive Friction Extrusion Deposition (AFED), also known as “SoftTouch”, is an emerging friction-based Additive Manufacturing (AM) technology allowing material to soften before the deposition, increasing the printing speed and reducing cost [1]. However, high power is required during the process, as excessive force is needed to extrude enough material through the printing head. This study investigates how extrusion angle and tool rotational speed affect thermal distribution and material flow in AFED to minimise power consumption. A three-dimensional computational fluid dynamics (CFD) model is proposed, and ANSYS ^® Workbench CFD code (Fluent) is used to discretise the CFD model. A User-Defined …

Enhanced Strength And Corrosion Resistance Of Ti-13nb-12ta-10zr-4sn Alloy By Aging Treatment, Yuhua Li, Rong Zhao, Qian Zhang, Haojie Wang, Yujing Liu, Lai Chang Zhang

Research outputs 2022 to 2026

This work investigates the effect of aging treatment on the mechanical properties and corrosion resistance of Ti-13Nb-12Ta-10Zr-4Sn (TNTZS) alloy prepared by vacuum arc melting. The as-cast TNTZS alloy was solution-treated and aged at 450°C (HT450) and 550°C (HT550). Microstructural characterization revealed significant changes in the phase proportion (in vol%), which transformed from 64% β, 19% α, and 17% α″ in as-cast condition to 54% β, 13% α, and 33% α″ for HT450 and 55% β, 25% α, and 20% α″ for HT550, respectively. The tensile strength and yield strength increased from 608 and 424 MPa in as-cast condition to 1192 …

Deep Learning Approaches For Voltammetric Analysis Of Coffee, Ryan Koes

Honors Theses

This thesis investigates deep learning approaches for voltammetric analysis of brewed coffee using a low-cost electrochemical system and screen-printed electrodes (SPEs). Traditional analytical methods, such as high-performance liquid chromatography (HPLC) and gas chromatography-mass spectrometry (GC-MS), provide precise quantification of key compounds but require expensive instrumentation and specialized expertise, limiting accessibility. While SPEs offer a more accessible alternative, they yielded poor results with traditional processing; however, when combined with a neural network, the system proved more effective. In experiments with 132 coffee samples, mean errors for caffeine, CGA, and TDS predictions were 52.98 ppm, 70.48 ppm, and 0.08%, respectively. These findings …

Dielectrophoretic Biomarkers For Cancer Detection And Cell Analysis: Integrating Microfluidics And Ai, Raphael Olumide Oladokun

Graduate Theses, Dissertations, and Problem Reports (ETD)

Pancreatic ductal adenocarcinoma (PDAC) carries a five-year survival rate of 13%, driven largely by late-stage diagnosis and the absence of sensitive noninvasive screening tools. Current diagnostic methods lack the sensitivity to detect disease-associated systemic changes at early and precancerous stages, representing a critical clinical gap. This dissertation addresses the central hypothesis that PDAC and its pathological subtypes induce measurable, disease-associated electrophysiological changes in circulating PBMCs that can serve as correlative liquid-biopsy biomarkers. To test this hypothesis, this work asks: can dielectrophoresis (DEP), impedance and zeta potential analysis with AI-assisted classification distinguish benign pancreatic conditions (non-malignant control), precancerous lesions (primarily IPMNs), …

Feasibility Of Upcycling Spent Lithium-Ion Battery To Carbon Dioxide Capture Adsorbent, Chimezie Frank Onwudinjo

Master’s Theses

This study investigates the feasibility of repurposing spent lithium-ion battery (SLIB) to lithium orthosilicate (Li₄SiO₄), a high temperature carbon dioxide sorbent. Two synthesis pathways including conventional acid-leaching method (Scenario 1) and a pyrolysis-based route (Scenario 2) were explored. Additionally, techno-economic analysis (TEA) and lifecycle assessment (LCA) of the two processes were also performed. Different analytical characterization techniques were performed to understand the material properties of Li₄SiO₄ including surface area, crystallinity, morphology and thermal stability. CO₂ capture performance of the synthesized Li₄SiO₄ was tested in a thermogravimetric analyzer (TGA) using …

Discovering Naturally Occurring Antifreeze Peptides From Microbiome By Integrating Protein Language Models And Molecular Dynamics Simulation, Ibrahim A. Imam, Trevor Morey, Yuexu Jiang, Duolin Wang, Dong Xu, Qing Shao

Chemical and Materials Engineering Faculty Publications

Antifreeze peptides inhibit ice crystal growth and recrystallization, and are promising components of cryoprotective formulations for cell, tissue, and food preservation, as well as anti-icing surface coatings. However, the discovery of new antifreeze peptides has been hindered by their sequence diversity and the limited scalability of experimental screening. In this study, we identify novel antifreeze peptide candidates from a microbiome-derived sequence library using ensemble machine learning and molecular dynamics (MD) simulations. We developed an ensemble classifier composed of 10 adapter-tuned protein-language models and a random forest meta-learner. After training on a curated dataset of 73 766 sequences, we applied this …

Effect Of Protective Mutation On Structure And Dynamics Of Apoe: A Molecular Dynamics Simulation Study, Newton A. Ihoeghian, Usman L. Abass, Ibrahim A. Imam, Qing Shao

Chemical and Materials Engineering Faculty Publications

Apolipoprotein E (APOE) plays a significant role in determining the risk of Alzheimer’s disease (AD). Three mutations—APOE3–R136S, APOE3–V236E, and APOE4–R251G—have been reported to reduce the risk of AD. Unveiling the molecular mechanism behind this reduction could lay a foundation for developing therapeutics for AD. To shed light on this subject, we investigate the mutation-induced variation in structural and dynamic properties of APOE3–R136S, APOE3–V236E, and APOE4–R251G in explicit solvent using molecular dynamics simulations. The APOE2, APOE3, and APOE4 were used as the reference. The analysis unveiled that the three protective mutations may exert protection through different mechanisms. The R215G mutation makes …

Tiny Plastic, Big Trouble: How Polystyrene Nanoparticles Impact Dna-Damage Repair Deficient Cervical Cancer Cells, Jordan D. Berezowitz, Mira C. Fish, Lauren E. Mehanna, Breanna Knicely, Claire E. Rowlands, Eva M. Goellner, Brittany E. Givens

Chemical and Materials Engineering Faculty Publications

Microplastics are becoming increasingly abundant waste products; therefore, the risk of human exposure is also increasing. The cytotoxic consequences of microplastic exposure, particularly in cancer, have yet to be explored. We obtained commercially available polystyrene nanoparticles of uniform size (86.61 ± 6.41 nm) and confirmed the chemical composition and shape using Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM), respectively. We evaluated colloidal stability over a range of concentrations from 1–1000 µg mL⁻¹ using hydrodynamic diameter and zeta potential, determining that higher concentrations exhibit greater colloidal stability compared to lower concentrations. Specifically, the zeta potential increased from …

Novel Methods For Environmental Fluoride Measurement, Cable Warren

Chemistry & Biochemistry Dissertations

Fluoride analysis has been an important focus of analytical analysis for many years and will continue to be so going forward. Today, fluorinated compounds, specifically per/polyfluoroalkyl substances (PFAS), better known as “forever chemicals” have captured the moment and are the subject of vast research and regulation. Under this context, I have researched new methods of fluoride separation and concentration in complex media as well as a novel method of PFAS destruction and total organic fluorine analysis for screening of PFAS in aqueous samples. Through research and work on micro-scale detection methods, an understanding of the state of the art and …

Dynamics Of Single-Walled Carbon Nanotubes In Structured Complex Fluids, Sepehr Yari

Open Access Master's Theses

Cancer survival depends strongly on the stage at which the disease is detected, motivating the development of biosensors capable of identifying early changes in cellular state. Single-walled carbon nanotubes (SWCNTs) are promising intracellular biosensors because their intrinsic near-infrared fluorescence, photostability, and tunable surface chemistry and lenght enable prolonged measurements in living cells. Disease such as cancer can progress and alter intracellular physical properties, suggesting that SWCNT motion may provide a physical readout of changes in cellular state. Interpreting this motion is challenging, however, because the cytoplasm is structurally heterogeneous and contains both passive fluctuations and active transport processes. As a …