Materials Science and Engineering Commons^™

Engineered Porous Structures For Propellants Using Additive Manufacturing, Elbert Caravaca

Dissertations

Foamed polymers are widely used today for shock absorption and packaging materials to prevent damage to their contents. Typical foamed densities vary from 0.1 g/cm³ to 0.4 g/cm³ depending on the polymeric materials used. There is a need to explore foaming densities above 0.4 g/cm³ for propellants with highly engineered surface area progression for increased combustion performance. One way to achieve this is through highly controlled and engineered graded foam structures. To further exploit this approach, additive manufacturing coupled with a tunable means to generate foamed structures is the target of this work. To generate foam structures …

A Generative Ai-Driven Computational Framework For Industry-Scale Discovery Of Novel Battery Materials, Joy Datta

Dissertations

The growing demand for sustainable, high-energy-density electrochemical storage has motivated the exploration of multivalent-ion batteries based on earth-abundant elements such as aluminum, calcium, magnesium, and zinc. While multivalent charge carriers offer higher theoretical energy density than lithium, their practical deployment is hindered by sluggish ion transport, strong ion-host interactions, and structural degradation of electrode materials. Identifying host materials that can reversibly accommodate multivalent ions while maintaining structural integrity remains a fundamental challenge. The dissertation develops a scalable, end-to-end computational framework that integrates density functional theory (DFT), machine learning (ML), and generative artificial intelligence (GenAI) to accelerate the discovery of next-generation …

Glass Transition Temperature Of Plga Nanoparticles And The Application In Drug Delivery, Guangliang Liu

Dissertations

The glass transition temperature (T_g) of poly(D,L-lactic-co-glycolic acid) (PLGA) nanoparticles plays a crucial role in governing molecular mobility, diffusion, and consequently, drug release kinetics. However, the interaction among residual surfactant, drug effect, nanoscale confinement, and release medium on T_g remains insufficiently characterized. This study aims to bridge this gap by correlating the thermal behavior of PLGA nanoparticles with their drug release behavior under physiologically relevant conditions.

In the present study, PLGA nanoparticles were synthesized using both nano-emulsion and surfactant-free nano-precipitation approaches. The influence of residual surfactants - poly(vinyl alcohol) (PVA) and didodecyldimethylammonium bromide (DMAB) - was systematically …

Membrane-Engineered Nanotherapeutic Platforms For Drug Delivery: Hollow Fiber Membrane Synthesis Of Lipid Nanoparticles, Biomimetic Nanocarriers, And Nanobubbles, Zhixiang Liu

Dissertations

Lipid-based nanocarriers have emerged as a cornerstone technology for RNA therapeutics, enabling effective intracellular delivery for applications ranging from vaccination to gene regulation. However, current manufacturing approaches, particularly microfluidic-based platforms, face inherent limitations in scalability, throughput, and structural tunability due to their reliance on confined channel geometries and restricted mixing architectures. Addressing these challenges requires fundamentally new strategies that decouple nanoparticle formation from traditional microscale flow constraints while maintaining precise control over physicochemical properties.

This dissertation presents a comprehensive framework for the design, engineering, and application of advanced lipid-based nanocarriers, centered on a hollow fiber membrane (HFM)—assisted nanopore-mediated assembly platform. …

Polarimetric Terahertz Imaging For The Measurement Of Birefringence In Plastic, Rachel Cohen

Theses

Birefringence offers a promising way to observe stress concentration in materials such as glass and plastic, and thereby to identify weaknesses. Polarimetric imaging can be used to measure the birefringence of material, so long as the material is transparent to the light being used for the imaging. In this research, 2D Terahertz imaging was investigated as a means of measuring the birefringence of plastics that are opaque to visible light but transparent to THz radiation, for the eventual purpose of analyzing the residual stress present. In order to do so, two separate terahertz cameras were characterized for potential use in …

Retinomorphic Mid-Wave Infrared In-Sensor Processing Engine: Device-To-Architecture Co-Design, Hemalatha Nagaraju

Theses

Conventional frame-based CMOS image sensors acquire full-frame pixel data at discrete time intervals, resulting in substantial spatial redundancy and loss of temporal information between frames. The repeated conversion and transfer of redundant pixel data increases bandwidth and power consumption in machine vision systems. Retinomorphic sensing architectures address these limitations by enabling programmable, analog-domain processing directly at the sensor interface. A compact behavioral model of the PbSe device is developed in HSPICE based on calibrated TCAD simulation data to capture gate-controlled photocurrent modulation under varying illumination and gate bias conditions. Error analysis is performed to quantify the deviation between TCAD-generated photocurrent …

Computational Design Of Nanoporous Materials For The Adsorption Of Per- And Polyfluoroalkyl Substances, Daniel D. Mottern

Dissertations

Per- and polyfluoroalkyl substances (PFAS) are a large family of chemicals that have seen wide usage due to their fluorinated carbon backbone. The presence of strong C-F bonds in the backbone lends PFAS molecules high thermal and chemical stability, as well as strong hydrophobicity and lipophobicity. This combination of properties has led to heavy use of PFAS as surfactants, non-stick coatings, and aqueous foam forming films and flame retardants. However, these properties bring their own consequences. The high chemical and thermal stability of PFAS renders them persistent, with the C-F bonds resisting naturally occurring forms of degradation. Existing forms of …

Data-Driven Analysis And Atomistic Simulations Of Next-Generation Materials For Energy Conversion And Storage, Yuliang Shi

Dissertations

Metal-organic frameworks (MOFs), with their modular architectures and tunable properties, represent an especially rich domain for accelerated material design and discovery for a range of diverse applications. Within this class of multifunctional materials, two-dimensional (2D) electrically conductive MOFs (EC MOFs) are of particular interest, as their 7r-stacked layered structures combine permanent porosity with electronic conductivity, enabling potential breakthroughs in energy storage, energy conversion, and quantum sensing. But the discovery and design of new EC MOFs based on expensive experimental screening is increasingly impractical due to the infinite chemical space. Furthermore, the practical implementation of EC MOFs for specific tasks depends …

Colloidal Quantum Dots: A Path Toward Making Mid-Wave Infrared Sensing A Ubiquitous Technology, Mohammad Mostafa Al Mahfuz

Dissertations

Reducing the size, weight, power consumption, and cost (SWaP-C) of infrared detectors could make infrared sensing more widely accessible. In the critical mid-wavelength infrared (MWIR) spectral range of 3-5 gm, commercially available detectors are limited by the high costs associated with epitaxial growth and hybridization, as well as the need for cryogenic cooling. These factors restrict their use to defense and space applications.

Colloidal quantum dots present a promising material for overcoming these challenges, with wafer-scale monolithic integration and Auger suppression being the key material capabilities to minimize the sensor's SWaP-C. Infrared sensors based on colloidal quantum dots have been …

Interaction Of Liquid Phase Diisopropyl Methyl Phosphonate (Dimp) With Material Surrogates For Components Of Soil And Combustion Products Of Metal Fuels, Khushi Sunil Patel

Theses

Combustion products of three different Al-based materials, Al-CaCO₃, Al-SiO₂, and Al-Fe₂O₃ , have been produced to understand their interaction with liquid diisopropyl methyl phosphonate (DIMP), a surrogate for chemical weapon agents. The purpose of this is to see which materials were more effective at DIMP adsorption and decomposition at different temperatures. Prepared materials were characterized using electron microscopy, x-ray powder diffraction, and nitrogen adsorption. Prepared powders were submerged in DIMP and heated in a thermal analyzer, tracking the mass changes as a function of temperature. Surfaces of the recovered materials were studied using …

First-Principles Study Of Ferroelectric Properties And Co2 Reduction Reaction Capabilities In Two-Dimensional Monolayers And Heterostructures, Mo Li

Dissertations

Two-dimensional (2D) materials hold significant potential for CO₂ reduction reactions (CO₂RR) due to their high surface-to-volume ratio. However, achieving high selectivity for desired products and overcoming limitations posed by scaling relationships remain challenging. Recent studies suggest that ferroelectric (FE) materials with switchable out-of-plane polarization (OOP) can effectively tune the adsorption behavior, thermodynamics, and kinetics of CO₂RR, offering promising solutions to these challenges. Using density functional theory (DFT) and the Berry phase approach, this work expands the family of 2D ferroelectrics by theoretically identifying Y₂CO₂, Y₂CS₂, and Sc …

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 …

Electrified Membrane For Water Treatment And Resource Recovery: Advancing Multiscale Strategies In Gas-Involving Reactions, Jianan Gao

Dissertations

Multifunctional, modular, and scalable water treatment technologies that operate without chemical additives are crucial for addressing global water pollution challenges. While traditional membrane-based separation processes are crucial for ensuring clean water supplies, they primarily focus on pollutant removal rather than on the upcycling of pollutants into valuable resources. Electrified membrane filtration presents a robust alternative, utilizing minimal or no chemical additives and harnessing electrical power to directly reduce contaminants or produce reactive oxidants or reductants on-site.

This dissertation is dedicated to the development of innovative electrochemically reactive membranes designed to address three major challenges: (1) the engineering of electrocatalysts with …

Interaction Of Particles With Plasma And Shock Produced By Pulsed Spark Discharge, Shomik Mukhopadhyay

Dissertations

Interactions of powders with high-temperature plasma and shockwaves occur in diverse scenarios, such as nuclear blasts, accidental industrial dust explosions, solid propellant combustion in explosive charges and when removing contaminants from surfaces. Electrostatic Discharge (ESD), known for generating shock and plasma, is a promising lab-scale technique for simulating these interactions. Studies with ESD involved placing powders near a spark-producing gap between electrodes and observing mechanical and chemical processes like particle motion and ignition. A limited range of spark conditions and material properties have been tested, which facilitated the development and validation of preliminary computational models describing this system. Significant gaps …

Electrochemical Nitrate Reduction To Ammonia On Cu Based Nanoparticles Using Quantum Mechanical Simulations, Kathan Bhavin Shukla

Theses

Nitrate reduction to ammonia (NRA) is critical for environmental remediation and energy conservation, as it can remove harmful nitrate (NO₃^-) from water sources while producing usable ammonia (NH₃). Cu represents one of the most promising non-noble-metal NRA electrocatalysts. However, the intrinsic catalytic activity of Cu facets and their influence under different pH conditions remain unclear, particularly in the presence of ions commonly found in wastewater such as Cl^-, Na⁺, Mg²⁺, and Ca²⁺. Using density functional theory (DFT) calculations, we evaluated the nitrate reduction to ammonia (NRA) pathways …

Methodology For Developing Biodegradable Polymer Blends And Composites For Agriculture, Fangzhong Xing

Theses

The use of polyethylene (PE) films to improve soil conditions and to increase crop yield has produced microplastics that are harmful to our ecosystem. The overall objective of this thesis is to develop an effective biodegradable polymer/composite to replace PE, and hence, to reduce microplastic pollution. The focus of this research is to develop a systematic protocol for assessing the suitability of the biodegradable films based on industry standards in agriculture. For this purpose, a range of biodegradable polymer blends are prepared using polylactic acid (PLA) and polybutylene adipate-co-terephthalate (PBAT) with varying PLA to PBAT ratios. Solvent casting combined with …

Data-Driven 2d Materials Discovery For Next-Generation Electronics, Zeyu Zhang

Dissertations

The development of material discovery and design has lasted centuries in human history. After the concept of modern chemistry and material science was established, the strategy of material discovery relies on the experiments. Such a strategy becomes expensive and time-consuming with the increasing number of materials nowadays. Therefore, a novel strategy that is faster and more comprehensive is urgently needed. In this dissertation, an experiment-guided material discovery strategy is developed and explained using metal-organic frameworks (MOFs) as instances. The advent of 7r-stacked layered MOFs, which offer electrical conductivity on top of permanent porosity and high surface area, opened up new …

Investigating The Rheological Behavior Of A Simple Yield Stress Fluid Under Shear Flows, Francesco Accetta

Theses

Many soft materials display unique and complex rheological behavior characterized by a transition from a solid-like to a fluid-like state upon the application of a force that exceeds the threshold to flow, known as the yield stress. Yield stress fluids are found in a wide range of commonly encountered materials including microgels, emulsions, and foams, and have been widely studied by rheologists over the last several decades. Carbopol is a popular polymeric microgel system as it displays simple, non-thixotropic rheological behavior and is typically seen as an ideal yield stress fluid. Previous research has demonstrated the reproducible behavior of shear …

Cu/Bnx Catalysts For Electrocatalytic Reduction Of Nitrogen And Nitrate Waste, Siming Huo

Dissertations

Ammonia (NH₃) is one of the most important chemicals to the whole human society. The invention of the Haber-Bosch process enabled the industrial production of NH₃. However, owing to the high capital costs of the centralized plant and the equipment and the negative environmental impact, it is no longer suitable for today's needs of human development. As a result, there is an urgent need to investigate sustainable approaches for ammonia production. Among those reported studies, nitrogen reduction (NRR) and nitrate reduction reaction (NO₃RR) are considered applicable in the future. However, after decades of studying …

Influence Of Material Properties On Granules Prepared By Dry Co-Rotating Twin Screw Extrusion And Counterrotating Batch Mixing, Afstathios Steve Pafiakis

Dissertations

Recently, the pharmaceutical industry has shown interest in continuous granulating technology because of the flexibility it offers as an option that bypasses the costly scale-up process associated with batch manufacturing. However, the granulation mechanism(s) using twin screw co-rotating hot melt extrusion (HME) has not been fully explored, and it is not yet well understood. This leads to costly experiments during development and process reliability problem in commercial manufacturing. The main objective of this dissertation is to increase the mechanistic understanding of the twin screw granulation process of systems containing an active pharmaceutical ingredient (API) and a polymer excipient. This is …

Carrier Transport Engineering In Wide Bandgap Semiconductors For Photonic And Memory Device Applications, Ravi Teja Velpula

Dissertations

Wide bandgap (WBG) semiconductors play a crucial role in the current solid-state lighting technology. The AlGaN compound semiconductor is widely used for ultraviolet (UV) light-emitting diodes (LEDs), however, the efficiency of these LEDs is largely in a single-digit percentage range due to several factors. Until recently, AlInN alloy has been relatively unexplored, though it holds potential for light-emitters operating in the visible and UV regions. In this dissertation, the first axial AlInN core-shell nanowire UV LEDs operating in the UV-A and UV-B regions with an internal quantum efficiency (IQE) of 52% are demonstrated. Moreover, the light extraction efficiency of this …

Effect Of Current Density Ramping On The Anodic Reaction And Morphology Of Aerospace Aluminum Alloys, Peter Totaro Jr.

Dissertations

Aluminum anodizing has been experimented with and studied over the last century because of its ability to form uniform, well ordered cellular coatings on aluminum alloys. Anodizing aerospace alloys has been problematic, due to the alloying elements used to add strength and resistance to stress cracking corrosion. These intermetallic compounds, i.e., copper and zinc, promote oxygen evolution and stress as they accumulate in and on the surface of the forming aluminum oxide. These inclusions lead to increased electrical resistance that forms porous and flawed coating, which can lead to industrial and field failures. The amount of voltage placed on the …

Coupled Oscillators: Protein And Acoustics, Angelique N. Mcfarlane

Theses

This work encompassed three different vibrational energy transfer studies of coupled resonators (metal, topological, and microtubule comparison) inspired by the lattices of microtubules from regular and cancerous cells. COMSOL Multiphysics 5.4 was utilized to design the experiment. The simulation starts with an acoustic pressure study to examine the vibrational modes present in coupled cylinders, representing α-, β-tubulin heterodimers. The Metal Study consisted of 3 models (monomer, dimer, and trimer) to choose the correct height (40 mm) and mode (Mode 1) for study. The Topological Study was run to predict and understand how the lattice structure changes over a parametric sweep …

Nondestructive Evaluation Of 3d Printed, Extruded, And Natural Polymer Structures Using Terahertz Spectroscopy And Imaging, Alexander T. Clark

Dissertations

Terahertz (THz) spectroscopy and imaging are considered for the nondestructive evaluation (NDE) of various three-dimensional (3D) printed, extruded, and natural polymer structures. THz radiation is the prime candidate for many NDE challenges due to the added benefits of safety, increased contrast and depth resolution, and optical characteristic visualization when compared to other techniques. THz imaging, using a wide bandwidth pulse-based system, can evaluate the external and internal structure of most nonconductive and nonpolar materials without any permanent effects. NDE images can be created based on THz pulse attributes or a material’s spectroscopic characteristics such as refractive index, attenuation coefficient, or …

Effect Of Process Control Agents Used In Mechanochemical Synthesis On Properties Of The Prepared Composite Reactive Materials, Mehnaz Mursalat

Dissertations

The study explores synthesis and reactivity of new reactive materials prepared by ball milling. High-energy ball milling became a ubiquitous mechano-chemical tool to manufacture diverse powders, from pharmaceuticals or foods to alloys to new solid rocket propellants. It enabled a dramatic expansion of the range of chemical compositions obtainable; however, it did not so far, allowed one to fine-tune morphology or interfaces in the generated powders. It is shown in this work how different process control agents (PCAs) can serve to tune the powder morphology and reactivity. Commonly used as lubricants and cooling agents during milling, liquid PCAs can be …

The Impact Of Material And Environmental Properties On The Ettringite - Metaettringite Thermochemical Reaction, Aaron Strand

Dissertations

The use of energy is an essential need for people, with demand constantly increasing due to an increasing population and an increase in living and comfort standards. Since 1965, world energy consumption has quadrupled. During peak utilization, the strain on the grid infrastructure can be immense. As energy demand fluctuates during different times of the day and year, the energy production needs to scale accordingly This creates inefficiencies within the system such as over building generation capacity or losses from start up or ramping up production. This can be alleviated through load leveling where excess energy generated during low demand …

Hydrophobically Modified Isosorbide Dimethacrylates As Biomaterials For Bisphenol A Free Dental Fillings, Bilal Marie

Dissertations

Amalgam and Bisphenol A glycerolate dimethacrylate (BisGMA) are the main dental filling materials in use today. Because of the negative perception of amalgam and its lower esthetic appeal, as well as the desire to replace the endocrine disruptor Bisphenol A, which is the building block of BisGMA, there has been a critical need to search for safer alternatives to these dental filling materials.

Isosorbide is a sugar-based molecule generally recognized as safe. It has been extensively studied as a replacement to the Bisphenol A core in various materials. However, isosorbide is extremely hygroscopic, and water uptake in dental fillings causes …

Electro-Chemo-Mechanics Of The Interfaces In 2d-3d Heterostructure Electrodes, Vidushi Sharma

Dissertations

Unique heterostructure electrodes comprising two-dimensional (2D) materials and bulk three dimensional (3D) high-performance active electrodes are recently synthesized and experimentally tested for their electrochemical performance in metal-ion batteries. Such electrodes exhibit long cycle life while they also retain high-capacity inherent to the active electrode. The role of 2D material is to provide a supportive mesh that allows buffer space for volume expansions upon ion intercalation in the active material and establishes a continuous electronic contact. Therefore, the binding strength between both materials is crucial for the success of such electrodes. Furthermore, battery cycles may bring about phase transformations in the …