Computer-Aided Molecular Design To Identify More Environmentally Friendly Pfas, Melvin M. Keita

Williams Honors College, Honors Research Projects

The goal of this project is to inversely design alternatives to per- and polyfluoroalkyl substances (PFAS) using Computer-Aided Molecular Design (CAMD). PFAS, also described as “forever chemicals”, have been used in industry and consumer products since the 1940s. PFAS can be found in drinking water, food, food packaging, waste sites, and other sources. Exposure to different PFAS can lead to increased risks of some cancers, immune effects, and reproductive effects. Pulling from existing data, this project will use quantitative structure-property relationships (QSPRs) to design PFAS alternatives that possess optimal properties to prevent adsorption into drinking water and other potential sources …

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 …

Review And Analysis Of Methods And Techniques For Refining Vegetable Oils, Umidjon Ruziev, Marufjon K. Shodiev

Chemical Technology, Control and Management

This article provides a comparative analysis of the main methods of vegetable oil refining: alkaline (chemical), physical, and combined. It examines the stages of the technological process and the applicability of each method for various types of oils (palm, soybean, cottonseed, sunflower, rapeseed, etc.). Attention is paid to energy consumption at the stages of neutralization, washing, drying, and deodorization, as well as the impact of equipment performance on specific energy consumption. Approximate calculations of the distribution of thermal and electrical energy during the processing of 1 kg of oil are provided. It is noted that physical refining, despite the high …

Advancing Sustainable Co2 Mitigation: Experimental And Computational Analysis Of Thermal Carbon Chitosan Sorbent For Automotive Exhaust Capture, Dalia A. Ali Dr., Amir Ahmed Elgamal Eng., Rania Rushdy Moussa Dr.

Chemical Engineering

This study investigated the efficiency of thermal carbon chitosan (TCCS) sorbent for CO2 capture from vehicle exhaust emissions within a designed adsorption system. TCCS was synthesized and meticulously characterized using a series of analytical techniques, including Brunauer-Emmett-Teller (BET) surface area analysis, Scanning Electron Microscopy (SEM), Fourier Transform Infrared Spectroscopy (FTIR), X-ray Diffraction (XRD), Ther- mogravimetric Analysis (TGA), Energy Dispersive X-ray Spectroscopy (EDX), and Differential Scanning Calo- rimetry (DSC). The TCCS adsorbent showed high thermal stability and a heating value (HHV) of 23.5 MJ/kg. Adsorption isotherm study demonstrated that the maximum capacity of CO2 adsorption is 0.084 kg.CO2/kg. TCCS, as well …

Experimental Measurement Demonstration Of Initial And Steady-State Heights Of A Co2 Vertical Jet Fountain In Still Air, Brock Mcrae

Chemical Engineering Undergraduate Honors Theses

Atmospheric releases of heavier-than-air gases pose acute near-field hazards in low wind, yet the near-source behavior of vertical dense-gas jets in still air is sparsely documented. This thesis demonstrates a repeatable laboratory method for measuring the initial and steady-state rise heights of a carbon dioxide (CO₂) jet issued vertically from a floor nozzle in the CHRC ultra-low-speed wind tunnel under still-air conditions. Controlled mixtures (pure CO₂, 50/50 CO₂-air, 25/75 CO₂-air) were released at four flow rates (75, 100, 125, 150 LPM) with five repeats per condition. A fixed camera and tape-measure scale enabled video extraction of jet height using Kinovea …

Predicting Simulation Times For Multiphase Thermal-Hydraulic Models, Andrew Yule, Andrew Taylor

SMU Data Science Review

Addressing the challenge of computationally intensive OLGA

simulations in the oil and gas industry, a machine learning framework is

developed for accurate runtime prediction. A specialized feature extraction

pipeline identifies key parameters—such as simulation time, time step,

number of branches, and section count—from OLGA input files that serve as

high-impact predictors. Multiple predictive models, including regression,

tree-based ensembles, and neural networks, are implemented to validate

accuracy and robustness. Results reveal that prioritizing simulations based on

predicted runtimes optimizes licensing resources and reduces operational

costs, making real-time scheduling more efficient. This research demonstrates

the effectiveness of data-driven runtime prediction in enhancing …

Magnetically Recoverable And Adsorptive Alginate Hydrogel Composite Beads Reinforced With Cellulose Nanocrystals, Corbon M. Moss, Mohammad Jahid Hasan, Monishita Deb, Sarah Watzmann, Esteban Ureña-Benavides, Erick S. Vasquez-Guardado

Chemical and Materials Engineering Faculty Publications

The World Health Organization estimates that approximately 1.9 million deaths occur annually due to the consumption of contaminated drinking water, underscoring the urgent need for sustainable, biobased materials for water purification. This study reports the synthesis and characterization of magnetically responsive, alginate-based hydrogels designed for pollutant adsorption and magnetic recovery. Magnetic cellulose nanocrystals (mCNC) were produced by coprecipitating Fe3O4 nanoparticles onto cellulose nanocrystals (CNCs) and subsequently embedded into an alginate hydrogel matrix at two loading concentrations (0.1 and 1% w/v). The resulting mCNC–alginate hydrogels, along with CNC–alginate and pure alginate hydrogels as controls, were fabricated in both thin film and …

Upcycling Waste To Wealth: Cuo-Sio₂/Reduced Graphene Nanocomposite From Pomegranate Peels For One-Pot Low-Temperature Conversion Of Waste Oils Into Valuable Fatty Acid Monomers, Attia Attia, Shahenda Mahran Dr., Maria Centeno Prof., Basudeb Saha

Petroleum Engineering and Gas

and hence reduce the price of the fatty acid monomers. This study reports for the first time a novel, environmentally benign, highly active copper oxide-silica oxide/reduced graphene oxide (CuO-SiO2/RGO), heterogeneous nano-catalyst derived from waste pomegranate peels, for the one-pot, low-temperature synthesis of fatty acid monomers from high-acid-value waste vegetable oil (WVO). The synthesised nano-catalyst was extensively characterised using XRD, FT-IR, TEM, SEM, EDX and TGA-DTA. Further, it was utilised to synthesise fatty acidrich oleic phenoxypropyl acrylate (OPA) monomer from high acid value WVO via a single-step reaction.

A Contemporary Approach For Exploring The Influence Of Detoxification And Standardization Of Traditional Metallopharmaceutical Product Pharmacological And Toxicological Aspects, Malarvizhi K

Theses and Dissertations

Polyherbomineral formulation possess unique medicinal properties due to the presence of metals and minerals as integral part, as processed in addition to specific herbals. There is an increased interest in metallopharmaceuticals in clinical and research areas, because of their immense therapeutic efficiency towards multiple diseases and evidence for non-toxic claim. Sivanar Amirtham is one of the polyherbomineral Siddha medicine recommended for the treatment of various respiratory diseases and other ailments including antidote therapy for poisonous bites. The present research work attempted for standardization of Sivanar Amirtham preparation as per the traditional standard protocols (including the detoxification process of raw materials) …

Design And Investigation Of Deep Eutectic Solvent-Assisted Extractive Fermentation Of Biomolecules, Ramya M

Theses and Dissertations

The increasing demand for sustainable and efficient bioprocessing techniques has prompted the development of novel separation strategies integrating bioproduction with downstream processing. Extractive fermentation has emerged as a promising process intensification to overcome product inhibition and enhance productivity by constantly removing target biomolecules from the fermentation medium. Although the extractive fermentation of acids and alcohols has been extensively studied, less attention has been focused on green solvents and their compatibility, phase-forming abilities, and reactor configurations.

Therefore, advancing extractive fermentation technology necessitates comprehensive studies on solvent systems and the development of modified bioreactor configurations to aid future optimization. Initially, 22 DESs …

Improving Particle-Phase Nitrate Measurement In Pm2.5 Filter Sampling: Evaluation Of A Denuder–Nylon Filter Modification In The Spartan Network, Wenyu Liu

McKelvey School of Engineering Graduate Student Theses & Dissertations

Accurate measurement of PM_2.5 composition is of global importance. Evaporation-induced mass loss introduces potential bias in filter-based PM_2.5 measurements, with ammonium nitrate volatilization from Teflon filters being a major contributor to negative mass artifacts. Previous studies have demonstrated that using an acid gas denuder in combination with nylon filters can help recover the nitrate mass. This study evaluates design modifications to the AirPhoton sampling station setup within the globally distributed Surface Particulate Matter Network (SPARTAN) incorporating an additional acid gas denuder upstream and a nylon filter downstream of the existing Teflon filter.

Two co-located AirPhoton Sampling stations were …

From Chemistry To Conscious Code: How Ai Is Shaping The Next Generation Of Sustainable Innovation, Shehan S. Makani

STEM for Success Showcase

In a world racing toward an uncertain future, we stand at the thrilling intersection of chemistry, artificial intelligence, and human resilience. For many of us in STEM, this is no longer just about mastering equations or coding algorithms - it’s about engineering the future itself. At NJIT, we are not just students and researchers - we are builders, thinkers, and dreamers. And the truth is, the world needs dreamers with tools now more than ever.

Simulation Of Photochemical Effects On Air Quality, Grace Li

Chemical Engineering Undergraduate Honors Theses

Nitrogen dioxide (NO₂) and ozone (O₃) are both EPA criteria air pollutants in the troposphere, largely generated by combustion and therefore present in significant concentrations in urban areas. Sunlight facilitates chemical reactions between pollutants and ambient air. Aerosols modulate the amount of available energy required to drive such photochemical reactions, ultimately impacting air quality. Simulating photolysis rates with FastJX software is a resource-efficient strategy to study how these aerosols can affect air quality.

Synthesis And Characterization Of Temperature- And Ph-Responsive Pia-B-Pnipam@Fe3O4 Nanocomposites, Swati Kumari, Cayla Cook, Fatema Tarannum, Erick Salvador Vasquez-Guardado, Olufemi Ogunjimi, Keisha B. Walters

Chemical and Materials Engineering Faculty Publications

Stimuli-responsive polymers (SRPs) have garnered significant attention in recent decades due to their immense potential in biomedical and environmental applications. When these SRPs are grafted onto magnetic nanoparticles, they form multifunctional nanocomposites capable of various complex applications, such as targeted drug delivery, advanced separations, and magnetic resonance imaging. In this study, we employed a one-step hydrothermal method using 3-aminopropyltrimethoxysilane (APTES) to synthesize APTES-modified Fe₃O₄ nanoparticles (APTES@Fe₃O₄) featuring reactive terminal amine groups. Subsequently, via two consecutive surface-initiated atom transfer radical polymerizations (SI-ATRP), pH- and temperature-responsive polymer blocks were grown from the Fe₃O …

Magnetic Nanoparticles: Synthesis And Applications In Life Sciences, Kishore Chand, Erick Salvador Vasquez

Chemical and Materials Engineering Faculty Publications

Magnetic nanoparticles (MNPs) are multifunctional materials with superparamagnetic properties and tunable surface chemistries, making them valuable across diverse fields, such as biomedicine, environmental remediation, and agriculture. This review examines recent advancements in MNP synthesis, encompassing chemical, physical, and environmentally friendly methods while highlighting improvements in size, morphology, and composition control that enhance application-specific performance and environmental sustainability. The review discusses various architectures, including single-core, core–shell, hybrid composites, and stimuli–responsive systems, with an emphasis on their stability, scalability, and functionalization potential. In biomedical applications, MNPs show promise in targeted drug delivery, magnetic hyperthermia, and magnetic resonance imaging contrast enhancement, where biocompatibility, …

Work In Progress: Exploring The Impact Of International Experiences On The Development Of Students’ Entrepreneurial Mindset, Olgha Bassam Qaqish, Marcia Pool, William H. Pennock, Erick Salvador Vasquez, Fahmidah Ummul Ashraf

Chemical and Materials Engineering Faculty Publications

International experiences, including collaborative online international learning (COIL) experiences that naturally increase accessibility, are of interest to many undergraduate students. These experiences provide educators a unique opportunity to develop a student's entrepreneurial mindset (EM). Additionally, hands-on experiences aligned with the National Academy of Engineering’s (NAE) grand challenge themes (Sustainability, Security, Health, and Joy of Living) support connections between the experience, disciplinary knowledge, multicultural awareness, and EM. Through this Work-in-Progress (WiP) study, we seek to answer: 1) How do international experiences influence undergraduate science and engineering students’ EM, and 2) How does the international experience modality (i.e., study abroad or COIL) …

Camino—Career Advancement, Mentorship, Inspiration, And Opportunities: A Stem K-12 Outreach Initiative, Hector A. Pulgar, Francisco Zelaya-Arrazabal, Erick Salvador Vasquez, Sebastian N. Martinez Lizana

Chemical and Materials Engineering Faculty Publications

CAMINO is a STEM program designed to promote career advancement, provide mentorship, give inspiration, and offer opportunities for K-12 Hispanic students located in East Tennessee. As part of the educational component of an NSF CAREER grant, the program launched in 2021 and is a collaboration between a research group from the University of Tennessee and one of the high schools with the largest Hispanic populations in the Knoxville Metropolitan area. These students from minority backgrounds may limit their aspirations and may not pursue higher education and/or professional development for numerous reasons, such as limited motivation, insufficient exposure to higher education, …

Entrepreneurially Minded Learning (Eml) Micromoment Activities Generated Using Students' Experiences In A Fluid Flow And Heat Transfer Course, Erick Salvador Vasquez, Megan Morin

Chemical and Materials Engineering Faculty Publications

The Entrepreneurially Minded Learning (EML) Framework involves the 3 C's: curiosity, connections, and creating value. Several design courses, open-ended assignments, and laboratory experiences can successfully lead to EML implementations. However, these implementations require extensive class time and instructor feedback, limiting their use in core engineering courses. Developing EML activities that are active, engaging, and rapid to deploy in a classroom setting can promote the sustained growth of an entrepreneurial mindset (EM). EML micromoment activities are emerging as a practical tool to facilitate the incorporation of the 3 Cs through rapid activity implementations that only last 2 – 30 minutes. These …

Student-Led Video Podcasting In A Chemical Behavior Of Materials Course, Erick Salvador Vasquez

Chemical and Materials Engineering Faculty Publications

Video podcasts, or vodcasts, are a form of podcasting that combines video and audio to deliver various types of educational content effectively. To our knowledge, very few studies have focused on student-produced podcasting for learning technical engineering concepts. This study explores using student-created technical videos in a course on the chemical behavior of materials through three separate assignments. The first assignment centered on sustainability aspects. Students, divided into groups of three, were tasked to review two influential journal articles on plastic waste input into the ocean and metal recycling. Each group had to prepare and deliver a technical script about …

Interfacial Phenomena Of Plastics: From Surface Modifications To Environmental Impacts, Kennedy Guillot

LSU Doctoral Dissertations

Plastic is a ubiquitous part of everyday life since its introduction in the previous century. Global production continues to exponentially increase, establishing plastics as one of the most dominant materials in modern manufacturing. Within the scope of academia, plastic is essential due to its low cost and sterility, particularly for minimizing contamination. Beyond the laboratory, plastic use spans numerous industries, and its use and disposal has since raised many environmental concerns. Once valued for its durability, plastics now pollute the environment in landfills and natural ecosystems. In recent decades, the consequences of this pollution have been investigated, yet the full …

Binary Solid/Liquid Equilibrium Of Mixtures Of Thermally Robust Salts And Molecular Compounds For Use As Heat Transfer Fluids, Jared Ridge Mathews

Poster Presentations

Fossil fuels, contributors to climate change that may bear catastrophic consequences, power the entire world. The human species is almost entirely dependent on fossil fuels for energy, but other sources of renewable and environmentally friendly energy must be developed. Concentrated solar power (CSP) is a promising source of renewable energy with hampered potential—better heat transfer fluids (HTFs) are needed for it to be economically feasible. Currently, the HTFs in industrial use are predominantly either synthetic oils or nitrate-based molten salts. Synthetic oils are only stable up to 400 °C, and molten salts often have high melting temperatures, making them prone …

Ultrafast Laser Surface Structuring For Wettability Control On Copper, Akshay Arvind Nagvenkar

All Theses

Wettability is a crucial surface property influencing various phenomena, including heat transfer, cell adhesion, and corrosion. Engineering devices can achieve superior performance by precisely manipulating surface wettability. As a result, extensive research has focused on developing surfaces that exhibit either extreme water attraction (superhydrophilic) or strong water repellency (superhydrophobic). Tailoring surface wettability paves the way for numerous applications, such as drag reduction in marine vessels, controlled drug delivery, efficient water collection, advanced liquid transport systems, oil-water separation, anti-corrosion coatings, friction reduction, and self-cleaning materials. Ultrafast laser surface structuring is a promising approach for engineering multifunctional surfaces, effectively modifying material properties …

Binary Solid/Liquid Equilibrium Of Mixtures Of Thermally Robust Salts And Molecular Compounds For Use As Heat Transfer Fluids, Jared Ridge Mathews

Honors Theses

Fossil fuels, contributors to climate change that may bear catastrophic consequences, power the entire world. The human species is almost entirely dependent on fossil fuels for energy, but other sources of renewable and environmentally friendly energy must be developed. Concentrated solar power (CSP) is a promising source of renewable energy with hampered potential—better heat transfer fluids (HTFs) are needed for it to be economically feasible. Currently, the HTFs in industrial use are predominantly either synthetic oils or nitrate-based molten salts. Synthetic oils are only stable up to 400 °C, and molten salts often have high melting temperatures, making them prone …

Incorporating Recycled And Repurposed Plastic Into 100% Reclaimed Asphalt Pavement, Basant Bhatt

Graduate Theses and Dissertations (2019 - present)

The increasing awareness of sustainability in the asphalt industry has driven the use of recycled materials like reclaimed asphalt pavement (RAP) and waste plastic. This study examines the incorporation of recycled polypropylene (rPP), recycled high-density polyethylene (rHDPE), and recycled low-density polyethylene (rLDPE) at 0.3%, 0.6%, and 0.8% dosages into 100% RAP, along with the warm mix asphalt additive Evotherm® P25. Laboratory tests were conducted to evaluate the mechanical and durability performance of the modified asphalt mixtures while rutting and fatigue life were evaluated using mechanistic-empirical (ME) analysis in PerRoad software. Both plastic type and dosage had a statistically significant impact …

Multifunctional Pvdf Ionogels With Magnetic Nanoparticles For Electroactive And Magnetic Actuation, Alfredo Carrillo Valverde

Chemical Engineering Undergraduate Honors Theses

The fast development of compact and multifunctional electronics has driven interest in smart materials capable of responding to multiple stimuli. Ionogels, polymers that have been swollen with ionic liquids (IL), offer several favorable electrochemical and thermal properties due to their intrinsic ion conductivity, wide electrochemical window, non-flammability, and high thermal stability. However, their poor mechanical properties (e.g., modulus and strength) limit their use in applications. In this work, multifunctional PVDF ionogel composites were made by blending magnetically responsive iron oxide nanoparticles (Fe₃O₄ MNPs) into the polymer matrix. The influence of MNP concentration (9-21 wt%) on composition, ionic …

The Augmentation Of A Solar Panel Lab For The Chemical Engineering Curriculum To Introduce Sustainability Principles, Lane A. Wilkins

Chemical Engineering Undergraduate Honors Theses

Photovoltaic solar cells are utilized in solar panels to convert sunlight into usable electricity. Since the energy derived from solar panels produces far less greenhouse gas than typical fuels such as coal and natural gas do, it is considered a clean source of energy and is vital to sustainability efforts. Sustainability is often defined by three pillars: environmental, social, and economical. Solar energy incorporates each of these pillars into its process, allowing it to be an effective tool to teach sustainability to students. A previously written lab that employs solar panels focused on the efficiency of converting light into electricity. …

Engaging Future Engineers: Utilizing Ai-Generated Video To Promote The Chemical Engineering Profession, Madeline G. Mondebello

Chemical Engineering Undergraduate Honors Theses

The expected incline of the chemical engineering profession faces a growing need to attract the next generation of prospective students. This research explores the use of artificial intelligence (AI) software to create an innovative form of media fit for secondary school and early college outreach. The pre- and post-video questionnaires were taken by a voluntary population comprised of high school students, college students, and parents. Overall, the feedback received was generally positive but indicated that the AI avatars and the lip-sync discrepancies may disrupt the video more than enhance it. In the future, a larger population will be surveyed to …

Evaluating The Potential For Reusing Process Waste Fiber, Elisha Ewing

Honors Theses

This study was born out of curiosity around the potential use of reject materials from the papermaking screening system for molded fiber product development. The team sought to explore the technical feasibility of this concept and develop a proposed design for mill implementation. The project supports the common papermaking objective of reducing fiber loss from the stock preparation process.

The project assessed first the technical feasibility through laboratory testing and trials. The team dedicated time to characterizing screen reject samples from local mills and running trials using the good fibers extracted from the samples. Molded fiber products were successfully created …

A High-Temperature Lithium-Aluminum Alloy/Oxygen Or Air Fuel Cell, Sarwan S. Sandhu

Chemical and Materials Engineering Faculty Publications

This paper is in support of our current effort in the development of an experimental hybrid (lithium- aluminum alloy/electrolyte/oxygen or air) fuel cell for the acquisition of the experimental data required to characterize its performance behavior. The literature-based assembled formulation provided in this paper can be used to predict the cell open-circuit electric potential, lithium amount in the cell anode alloy, and g-atom ratio of lithium to aluminum in the cell anode as a function of time at any cell discharge current level. The ohmic voltage losses can also be computed in the cell cathode, anode, and two electrolytes at …

Separation Of Fatty Acids From Horse Fat And Their Analysis, Sherzod Y. Rakhmanov, Madina O. Khamidovа, Dilshod P. Rakhimov, Rashidah Sokur, Nuriddin T. Kenjaev

CHEMISTRY AND CHEMICAL ENGINEERING

A distinctive feature of horse fat from other animal fats is the presence of amino acids and keratin in its composition, which are not found in other oils, including polyunsaturated fatty acids, proteins, microelements, vitamins A, E, PP, B. The aim of this work is to separate fatty acids from horse fat and analyze them. The process of separating fatty acids included the stages of saponification with sodium hydroxide, decomposition of the resulting soaps in the presence of concentrated sulfuric acid. The study of the composition of the separated fatty acids by the chromatograph mass spectrometric method of analysis established …