Materials Science and Engineering Commons^™

A Comprehensive Review Of Piezoelectric Pvdf Polymer Fabrications And Characteristics, Nadia Ahbab, Sidra Naz, Tian-Bing Xu, Shihai Zhang

Mechanical & Aerospace Engineering Faculty Publications

Polyvinylidene fluoride (PVDF) polymer films, renowned for their exceptional piezoelectric, pyroelectric, and ferroelectric properties, offer a versatile platform for the development of cutting-edge micro-scale functional devices, enabling innovative applications ranging from energy harvesting and sensing to medical diagnostics and actuation. This paper presents an in-depth review of the material properties, fabrication methodologies, and characterization of PVDF films. Initially, a comprehensive description of the physical, mechanical, chemical, thermal, electrical, and electromechanical properties is provided. The unique combination of piezoelectric, pyroelectric, and ferroelectric properties, coupled with its excellent chemical resistance and mechanical strength, makes PVDF a highly valuable material for a wide …

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 …

Microwave-Assisted Reduction Of Critical Metal Oxides From E-Waste Mixture, Kurundu Shavinka Jayasekera

Graduate Theses, Dissertations, and Problem Reports (ETD)

The efficient recovery of critical metals such as tantalum (Ta), manganese (Mn), gallium (Ga), and indium (In) from electronic waste (e-waste) is essential for resource sustainability and environmental protection. This research uses microwave-assisted treatment to investigate the carbothermal reduction of these four specific metals from their oxides in a simulated e-waste mixture, with carbon black serving as both a microwave coupling and reduction agent. Microwave processing is used specifically because it offers a rapid and energy-efficient alternative to conventional thermal methods, with the benefits of intrinsic heating and selective heating of materials. The first experiments centered on understanding the effects …

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 …

A Pyrrole Modified 3,4-Propylenedioxythiophene Conjugated Polymer As Hole Transport Layer For Efficient And Stable Perovskite Solar Cells, Yuanhao Tang, Ke Ma, Wenhao Shao, Yoon Ho Lee, Ashkan Abtahi, Jiaonan Sun, Hanjun Yang, Aidan H. Coffey, Harindi R. Atapattu, Mustafa Ahmed, Qixuan Hu, Wenzhan Xu, Raunak Dani, Limei Wang, Chenhui Zhu, Kenneth R. Graham, Jianguo Mei, Letian Dou

Chemical and Materials Engineering Faculty Publications

Despite the outstanding electric properties and cost-effectiveness of poly- (3,4-ethylenedioxythiophene) (PEDOT) and its derivatives, their performance as hole transport layer (HTL) materials in conventional perovskite solar cells (PSCs) has lagged behind that of widely used spirobifluorene-based molecules or poly(triaryl amine). This gap is mainly from their poor solubility and energy alignment mismatch. In this work, the design and synthesis of a pyrrole-modified HTL (PPr) based on 3,4-propylenedioxythiophene (ProDOT) are presented for efficient and stable PSCs. As a result of the superior defects passivation ability, excellent contact with perovskite, enhanced hole extraction, and high hydrophobicity, the unencapsulated PPr-based PSCs showed the …

Analysis Of Tar And Oil Derived From Pyrolysis And Copyrolysis Of Waste Plastics And Biomass, Anitha Shankaralinge Gowda, Dimitrios Karadimas, Jeffrey Seay

Chemical and Materials Engineering Faculty Publications

Pyrolysis has been proposed as a potential technology for managing the growing volume of plastic waste generated worldwide. Co-pyrolysis of plastic waste with biomass is a promising technology for generating fuel and chemical products. However, this process generates tar as a waste product. The chemical properties of this tar have yet to be thoroughly analyzed. This study presents the results of gas chromatography–mass spectrometry (GC–MS), Fourier-transform infrared spectroscopy (FTIR), and thermogravimetric analysis (TGA) of oil and tar obtained from the pyrolysis of pure plastics including high-density polyethylene (HDPE), low-density polyethylene (LDPE), polyethylene (PE), polystyrene (PS), and plastic-biomass mixtures. GC–MS analysis …

Membrane Filtration Of Nanoscale Biomaterials: Model System And Membrane Performance Evaluation For Aav2 Viral Vector Clarification And Recovery, Mara Leach, Kearstin Edmonds, Emily Ingram, Rebecca E. Dutch, Ranil Wickramasinghe, Malgorzata Chwatko, Dibakar Bhattacharyya

Chemical and Materials Engineering Faculty Publications

The growing demand for viral vectors as nanoscale therapeutic agents in gene therapy necessitates efficient and scalable purification methods. This study examined the role of nanoscale biomaterials in optimizing viral vector clarification through a model system mimicking real AAV2 crude harvest material. Using lysed HEK293 cells and silica nanoparticles (20 nm) as surrogates for AAV2 crude harvest, we evaluated primary (depth filters) and secondary (membrane-based) filtration processes under different process parameters and solution conditions. These filtration systems were then assessed for their ability to recover nanoscale viral vectors while reducing DNA (without the need for endonuclease treatment), protein, and turbidity. …

Fundamental And Application Of Co-Assembly Of Peptides And Proteins: Experiment And Computation, Newton A. Ihoeghian, Qing Shao

Chemical and Materials Engineering Faculty Publications

Peptides and proteins can co-assemble into various nanostructures based on complementary non-covalent interactions such as electrostatic forces, hydrogen bonding, and hydrophobic associations. These co-assemblies create a design space of functional materials for a wide spectrum of energy, environmental, and biomedical applications. This review focuses on the fundamentals and applications of three co-assembling systems: ultra-short peptides, peptides, and proteins. We will present and discuss experimental studies demonstrating applications in drug delivery, tissue engineering, and biomaterials development. We will also discuss the contribution of computational research, including molecular dynamics simulations and machine learning, to enhance our understanding of assembly mechanisms. Integrating experimental …

Machine Learning Modeling For Hydrolysis Recycling Of Pet Waste, Jie Li, Lanjia Pan, Hossein Abedsoltan, Hailong Wang, Taiyang Liu, Xiangzhou Yuan, Yong Sik Ok, Yin Wang

Chemical and Biochemical Engineering Faculty Research & Creative Works

The hydrolysis of polyethylene terephthalate (PET) into terephthalic acid (TPA) can efficiently recycle waste PET, but achieving high conversion efficiency through smart reaction design remains challenging. To develop a robust and accurate machine learning (ML) model for the in-depth understanding and intelligent design of PET hydrolysis, we compiled a new dataset comprising 942 data points and comprehensive information of 44 variables involved in heating type, acid/base catalyst (ABC), organic solvent (OS), co-solvent (CS), phase transfer catalyst (PTC), and operational conditions. The developed Neural Network model demonstrated the best performance in predicting PET conversion, with a testing determination coefficient (R^{2 …}

Metathesis Or Isomerization: Counteranion Directed Reactivity Of Grubbs I, Paul D. Miller, Joe B. Calkins, Craig A. Bayse, Trandon A. Bender

Chemistry & Biochemistry Faculty Publications

Catalytic isomerization of alkenes has garnered interest for many years, but there are remaining challenges when it comes to thermodynamic selectivity and uncontrolled isomerization. Nonbiased substrates, be it sterically or thermodynamically, remain challenging for many catalysts, with a few examples available in the more modern literature. Herein, we present the controlled isomerization of linear alkenes with a cocatalytic mixture of commercially available catalyst and reagents: Grubbs I, tris(pentafluorophenyl)borane, and triethylsilane. DFT calculations indicate that an observed alkylidyne hydride intermediate is in rapid equilibrium with an alkylidene that binds the alkene substrate. This combination results in a pi-acidic metal and a …

Supercapacitors With Cotton Shell-Derived Activated Carbons And Porous Polymer Electrolyte Films, Saurabh Singh, Yulin Zhang, S. A. Hashmi, Fuqian Yang

Chemical and Materials Engineering Faculty Publications

Some of the well-known challenges in the field of supercapacitors (SCs), or more specifically, electrical double-layer capacitors (EDLCs), such as low energy density and high cost, have proven to be major barriers to their widespread market success despite having some excellent electrochemical merits such as high-power density and good cyclic stability. In this work, efforts have been made to overcome these gaps and eventually enhance the performance of EDLCs via a cost-effective and eco-friendly approach. To fabricate these EDLCs, a bio-waste, namely, cotton-shell-derived activated carbons (ZnACs) (activated with ZnCl2), was used in a mass ratio of 1 : 2 for …

Improvement Of Cellular Pattern Organization And Clarity Through Centrifugal Force, Lauren E. Mehanna, James D. Boyd, Shelley Remus-Williams, Nicole M. Racca, Dawson P. Spraggins, Martha E. Grady, Brad J. Berron

Chemical and Materials Engineering Faculty Publications

Rapid and strategic cell placement is necessary for high throughput tissue fabrication. Current adhesive cell patterning systems rely on fluidic shear flow to remove cells outside of the patterned regions, but limitations in washing complexity and uniformity prevent adhesive patterns from being widely applied. Centrifugation is commonly used to study the adhesive strength of cells to various substrates; however, the approach has not been applied to selective cell adhesion systems to create highly organized cell patterns. This study shows centrifugation as a promising method to wash cellular patterns after selective binding of cells to the surface has taken place. After …

Integrating Protein Language Model And Molecular Dynamics Simulations To Discover Antibiofouling Peptides, Ibrahim A. Imam, Shea Bailey, Duolin Wang, Shuai Zeng, Dong Xu, Qing Shao

Chemical and Materials Engineering Faculty Publications

Antibiofouling peptide materials prevent the nonspecific adsorption of proteins on devices, enabling them to perform their designed functions as desired in complex biological environments. Due to their importance, research on antibiofouling peptide materials has been one of the central subjects of interfacial engineering. However, only a few antibiofouling peptide sequences have been developed. This narrow scope of antibiofouling peptide materials limits their capacity to adapt to the broad spectrum of application scenarios. To address this issue, we searched for antibiofouling peptides in the vast sequence pool of the microbiome library using a combination of deep learning-based high-throughput search and molecular …

Clarifying The Role Of Η-Phase With Varying Chemistry On Localised Corrosion Of A Cu-Containing 7xxx Al-Alloy By Quasi-In-Situ Tem, S. K. Kairy, Y. Wu, S. Turk, A. Shekhter, Rudolph Buchheit, N. Birbilis

Chemical and Materials Engineering Faculty Publications

Quasi-in-situ transmission electron microscopy was employed to study dissolution associated with η-phase (Mg(Zn,Al,Cu)₂) precipitates in a Cu-containing 7xxx Al-alloy. Two distinct η-phase chemistries, with Cu to (Zn+Mg+Al) ratios ∼0.12 and ∼0.2, were studied in 0.01 M NaCl at pH 6 and 2. In near-neutral NaCl, both η-phase precipitates exhibited ‘duplex’ behaviour, i.e., they were primarily more noble with respect to the surrounding Al-matrix, causing matrix dissolution, and simultaneously established nanoscopic active sites within the noble precipitate itself by generating nanoscale pits. Conversely, η-phase precipitates rapidly dealloyed in acidic NaCl, forming nocrystalline Cu remnants containing twins, which subsequently caused …

Enhancing Intrinsic Ductility In Vnbmotaw High Entropy Alloy: A Combinatorial Investigation With Experimental Evaluation Of Theoretical Predictions, Taohid Bin Nur Tuhser, Ian Stewart Winter, Daryl Chrzan, Thomas John Balk

Chemical and Materials Engineering Faculty Publications

The application of refractory high entropy alloys (RHEAs) as engineering materials has been hindered by their poor inherent ductility. In this study, a novel approach combining thin film combinatorial screening with fragmentation testing was employed to identify intrinsically ductile alloy compositions. Inspired by the physics-based intrinsic ductility parameter, the ‘χ-parameter,’ we investigated the replacement of group VI elements (W/Mo) with group V elements (V, Nb, Ta) in the VNbMoTaW system. Conventional combinatorial analyses, including composition, phase, and hardness assessments, were conducted across a wide range of non-equiatomic configurations. The results revealed a broad compositional space favoring a single-phase body-centered cubic …

Effects Of Chain Length, Saturation, And Bases On Saponification, Sarah Fenik

Williams Honors College, Honors Research Projects

This project will analyze the effects of chain length and saturation of fatty acids on saponification processes, as well as the effects of the base used in the reaction. Stearic acid, lauric acid, and oleic acid will be used for the fatty acid comparisons, and sodium hydroxide and potassium hydroxide will be used for the base comparisons. Stearic acid is considered a long chain fatty acid, while lauric acid is considered a short chain fatty acid. Oleic acid is a monounsaturated fatty acid. Five soap products are be made: sodium stearate, sodium laurate, sodium oleate, potassium stearate, and potassium oleate. …

Corrosion Of Pipes In Soil Under Cathodic Protection, Ashley Chow

Williams Honors College, Honors Research Projects

This research project focuses on understanding how various soil properties affect the corrosion of buried pipelines that are protected by cathodic protection (CP) systems. Specifically, the study seeks to evaluate key soil characteristics, including resistivity, moisture content, and pH levels to determine their influence on the efficiency of CP systems in mitigating corrosion. Through controlled laboratory experiments, carbon steel specimens were exposed to a range of simulated soil conditions to mimic real-world environments. Corrosion rates were assessed using advanced electrochemical techniques, such as linear polarization resistance (LPR) and Tafel slopes, along with traditional mass loss methods. The primary objectives of …

Prediction Of Glass Transition Temperature Of Polymers Using Structure-Based Models, Nicholas Wolfe

Williams Honors College, Honors Research Projects

The focus for this study is prediction of glass transition temperatures of polymers using machine learning models. The preprocessing of the data included the generation of descriptors, the scaling of the data, the principal component analysis for dimensionality reduction, and the clustering of the data. Three methods of property predictions were utilized including Linear Regression, Random Forest, and a Feedforward Neural Network. The dataset consisted of over 7000 polymers each with their respective glass transition temperatures. This study found that the Random Forest model returned the best results followed by the Feedforward Neural Network then the Linear Regression model. Each …

Effects Of Soil Properties On Cp Performance, Cecilia Segretario

Williams Honors College, Honors Research Projects

This research aims to evaluate the affect of various soil properties on the effectiveness of cathodic protection (CP) in preventing underground pipeline corrosion. Metal coupons of common pipeline materials with applied CP will be mounted in several separate controlled soil environments to manipulate real world underground corrosion scenarios. Each soil environment will have different physical properties by mixing the soil with a prepared chemical solution. The physical properties to be evaluated include pH, resistivity, and moisture content. At the end of a corrosion duration, weight loss method will be used to evaluate the corrosion rate over that period. Additionally, the …

Pla Polymer Binder In Core Production - Influence On Final Casting Dimensions, Artur Soroczyński, Krzysztof Rechowicz

Virginia Digital Maritime Center (VDMC) Faculty Publications

The foundry industry is seeking an ecological alternative to synthetic molding resins. This study evaluates the technological properties of core sands bonded with biodegradable polylactide (PLA). Cores prepared on a 2% quartz sand matrix were subjected to casting processes using two alloys with extremely different pouring temperatures: gray cast iron (approx. 1200 °C) and AK11 silumin (approx. 710 °C). The research methodology included macroscopic assessment, dimensional analysis using 3D scanning (GOM Inspect), and qualitative knock-out assessment supported by numerical temperature field simulation. The results showed that the high crystallization temperature of cast iron leads to complete thermal degradation of the …

Reuse Of Calcium Carbonate (Caco3) Recovered From Discarded Carpets As Filler In Fiber-Reinforced Polymer (Frp) Composites, Roshan Devkota

Graduate Theses, Dissertations, and Problem Reports (ETD)

Over four billion pounds of carpet are discarded annually in the United States, making carpet waste a significant environmental concern. Calcium carbonate (CaCo₃) constitutes up to 45% of the mass of most synthetic carpets. Reusing this CaCo₃ as a filler in the rapidly growing fiber-reinforced polymer (FRP) industry, which is projected to reach USD 10.38 billion, presents a low-cost, practical approach to developing a market-based solution to post-consumer carpet waste.

This study investigates the reuse of CaCo₃ recovered from discarded carpet backing as a filler in FRP composites, focusing on its mechanical viability in comparison to virgin CaCo₃. The methodology …

Ion Hydration In Bulk And Nanoconfined Water: Insights From Machine Learning Force Fields, Zachary D. Baker

Theses and Dissertations--Chemical and Materials Engineering

Understanding ionic hydration remains a central challenge in physical chemistry and materials science, as the interactions between ions and water molecules govern diverse phenomena ranging from electrolyte transport to selective ion separation. While experimental techniques have provided invaluable insights into solvation energetics and coordination numbers, they often lack atomistic resolution, particularly under nanoscale confinement where direct measurement becomes infeasible. Molecular dynamics (MD) simulations can bridge this gap; however, conventional classical force fields are limited by their simplified, fixed functional forms and empirical parameterization, whereas ab initio molecular dynamics (AIMD) achieves higher accuracy at the expense of severe computational cost and …

Understanding The Influence Of Applied Magnetic Field On Aluminum Alloys: Implications On Strength, Precipitate Development And Diffusion Of Solutes, Damilola David Alewi

Theses and Dissertations--Chemical and Materials Engineering

The processing of certain metals and alloys under magnetic fields presents a promising yet underexplored frontier for controlling microstructure alongside improving physical and mechanical properties. Magnetic fields can be strategically applied at different stages of materials processing, from melting and solidification to subsequent heat treatments to achieve targeted properties in materials. Although magnetic fields have been found to aid changes in microstructural evolution and phase equilibria in ferrous materials, there is limited application of this technique in non-ferrous material systems. This dissertation aims at contributing to the understanding of the influence of magnetic field on the mechanical properties and solid-state …

Iron Ore Tailings Reprocessing By Electrostatic Separation Plus Two Stages Froth Flotation, Vincent Bailey Arohunmolase

Dissertations, Master's Theses and Master's Reports

The reprocessing of tailings is crucial for recovering valuable iron and reducing the environmental impact associated with tailings disposal. This study investigates the practicality of reprocessing tailings to enhance iron oxide content, combining electrostatic separation with a two-stage froth flotation process using oleic acid (direct flotation) and amine (reverse flotation). The primary goal is to efficiently recover valuable iron from tailings, thereby reducing waste and promoting sustainable resource utilization. The process aims to upgrade the iron oxide content to around 93-99% Fe₂O₃, making the recovered material suitable for the production of direct-reduced iron.

Electrostatic separation was …

Determination Of Electrochemical Parameters For Predicting Reaction Mechanism And Algorithmic Approaches To Pain Assessment, Huize Xue

Dissertations

This dissertation introduces novel advancements in electrochemical kinetics and pain assessment, structured into two main parts. The first part focuses on the comprehensive analysis of the kinetic and mechanistic aspects of electrochemical reactions, utilizing a combination of experimental techniques and simulation methods. A new software tool, Envismetrics, was developed using Python to facilitate the analysis of complex electrochemical data, including cyclic voltammetry (CV), chronoamperometry (CA), and hydrodynamic voltammetry (HDV). The software was rigorously tested and validated with well-characterized redox systems such as the ferricyanide/ferrocyanide couple, dimethylamine borane (DMAB), and Per- and Polyfluoroalkyl Substances (PFAS). It was successfully used to determine …

Gas-Generating Reactive Materials: Design, Evaluation And Effect Of Morphology On Their Ignition And Combustion, Purvam Mehulkumar Gandhi

Dissertations

This work investigates optimizing gas-generating reactive materials, focusing on particle morphology's effect on ignition and combustion behavior. Metal-based gas-generating energetic materials (EMs) are promising alternatives to replace traditional CHNO compounds. Design of advanced metal-based EMs requires consistent ways of evaluating how their characteristics affect their ignition and combustion. Many relevant evaluation approaches exist; however, the results may be difficult to compare directly across different studies. Commonly, experimentalists ignite metal-based EMs in enclosed chambers and report pressures, P. However, direct comparison of these pressures is hindered by variations in the chamber volume, V, and the EM mass, m. To standardize the …

Decomposition Of Diisopropyl Methylphosphonate (Dimp) Exposed To Elevated Temperatures And Combustion Products Of Reactive Materials, Elif Irem Senyurt

Dissertations

The safe and efficient destruction of chemical weapon agents (CWAs) stockpiles remains a critical global challenge. Understanding the thermophysical properties, decomposition mechanisms, and interactions of CWAs with their environment is crucial for developing effective strategies to mitigate their threats. Diisopropyl methylphosphonate (DIMP) and Dimethyl methylphosphonate are commonly used nerve agent surrogates. This dissertation focuses on DIMP and DMMP, investigates their properties and behavior under conditions relevant to prompt defeat scenarios.

The thermophysical properties of DIMP and DMMP were experimentally characterized, including vapor-liquid surface tension (3-60 °C) and viscosities of neat and aqueous solutions. Results revealed significant non-ideal behavior in aqueous …

Single-Step Synthesis Of Activated Carbon From Arabica Spent Coffee Ground Using K2co3 As Activator Agent, Ghina Ivana Mieldan, Yuliusman Yuliusman

Journal of Materials Exploration and Findings

Activated carbon is a nanomaterial that is often used as an effective adsorbent. Activated carbon raw materials can use biomass, such as coffee grounds, which can be found along with the growth of public interest in coffee drinks. Chemical activators are used for activation to increase biomass carbon's adsorption capacity. Using K₂CO₃ activator to increase the specific surface area of activated carbon is more harmless than KOH. The use of spent coffee grounds as carbon source and food additive K₂CO₃ as an activator can make food-grade activated carbon that can be used for food. …

Effect Of Alkyd And Polyester Resin Compositions On Corrosion Resistance, Blistering, And Adhesion In Utilization Of Oily Sludge As Anti-Rust Coating Material, Gerets Land Kakalang, Yohanes David Kristianto, Johny Wahyuadi Mudaryoto

Journal of Materials Exploration and Findings

Oil sludge is a waste derived from upstream and downstream activities of the oil and gas industry which is estimated at 10,000 tonnes generated from all PERTAMINA downstream activities spread across various fields, processing units and depots throughout Indonesia. Oil sludge has the same characteristics as asphalt, where asphalt in previous studies can be used as an anti-rust coating, so that the handling of oily sludge can be topped up by reusing and having its own added value. The purpose of this research is to utilise waste oily sludge as an alternative anti-rust coating material and compare alkyd resin and …

Dendrite-Free Strategies For Aqueous Zinc-Ion Batteries: Structure, Electrolyte, And Separator, Gang Wu, Wu-Hai Yang, Yang Yang, Hui-Jun Yang

Journal of Electrochemistry

Continued growth in energy demand and increased environmental pollution constitute major challenges that need to be addressed urgently. The development and utilization of renewable, sustainable, and clean energy sources, such as wind and solar, are crucial. However, the instability of these intermittent energy sources makes the need for energy storage systems increasingly urgent. Aqueous zinc-ion batteries (AZIBs) have received widespread attention due to their unique advantages, such as high energy density, cost-effectiveness, environmental friendliness, and safety. However, AZIBs face significant challenges, mainly the formation of zinc dendrites that seriously affect the stability and lifetime of the batteries, leading to battery …