Chemical Engineering Commons^™

Molecular Understanding And Design Of Deep Eutectic Solvents And Proteins Using Computer Simulations And Machine Learning, Usman Lame Abbas

Theses and Dissertations--Chemical and Materials Engineering

Hydrophobic deep eutectic solvents (DESs) have emerged as excellent extractants. A major challenge is the lack of an efficient tool to discover DES candidates. Currently, the search relies heavily on the researchers’ intuition or a trial-and-error process, which leads to a low success rate or bypassing of promising candidates. DES performance depends on the heterogeneous hydrogen bond environment formed by multiple hydrogen bond donors and acceptors. Understanding this heterogeneous hydrogen bond environment can help develop principles for designing high performance DESs for extraction and other separation applications. This work investigates the structure and dynamics of hydrogen bonds in hydrophobic DESs …

Microalgae Immobilization With Filamentous Fungi: Process Development For Sustainable Food Systems, Suvro Talukdar

Theses and Dissertations--Biosystems and Agricultural Engineering

Demand for sustainable food sources has increased because of the rapid growth of the world's population.  In this study, microalgae cells of Haematococcus pluvialis were immobilized using the edible fungal strain Aspergillus awamori for potential food applications. The study investigated the impact of fungal loading, pellet geometry, and initial microalgae cell concentration on the immobilization performance and product characteristics. It was found that higher fungal loading and larger fungal pellets contributed to increased immobilization performance while increased initial microalgae concentration inhibited the process. Larger fungal pellets had decreased biomass density, which led to decreased surface concentration of immobilized microalgae but …

A Process Intensification Approach To Improve Volatile Fatty Acids Production, Extraction, And Valorization, Can Liu

Theses and Dissertations--Biosystems and Agricultural Engineering

Anaerobic digestion (AD) is a widely used biowaste conversion method. Recent studies have explored arrested methanogenesis as an alternative approach to leverage existing AD facilities and produce volatile fatty acids (VFAs) instead of biogas. VFAs have been recognized as precursors for a range of value-added chemicals and bioproducts. Arrested methanogenesis involves inducing acidic fermentation by halting the AD process before methanogenesis. It has been found that higher organic loading and thermophilic conditions enhance VFA accumulation and stabilize the acidic fermentation (AF) system.

Brewer's spent grain (BSG), a significant by-product of the brewing industry, was employed as the feedstock for VFA …

Recovery Of Valuable Metals From Electronic Waste Using A Novel Ammonia-Based Hydrometallurgical Process, Peijia Lin

Theses and Dissertations--Mining Engineering

The growing quantity of waste electrical and electronic equipment (WEEE), also known as electronic waste (E-waste), has been an area of growing public concern. The abundance of valuable metals contained in waste printed circuit boards (WPCBs) has made it a promising secondary resource, especially for Cu and Au. Although the recovery of metals from WPCBs via hydrometallurgical routes has been studied extensively over the past 20 years, most of the research has been limited in the laboratory. In current hydrometallurgical processes, strong acids and expensive oxidizers are often used to ensure a high recovery of metals without considering the sustainability …

Effects Of Confinement On Ionic Liquids And Deep Eutectic Solvents For The Design Of Catalytic Systems, Electrochemical Devices, And Separations, Andrew Drake

Theses and Dissertations--Chemical and Materials Engineering

Confinement of ionic liquids (ILs) and deep eutectic solvents (DESs) within mesoporous materials such as silica helps to control the local environment within the pores for applications such as catalysis, electrochemistry, and absorption. Silica thin films with 2.5 and 8 nm pores and micron-sized silica particles with pore diameters of 5.4 and 9 nm were synthesized to study the effect of nanoconfinement on ILs 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF₆]), 1-butyl-3-methylimidazolium chloride ([BMIM][Cl]), and DESs reline and ethaline (choline chloride and urea or ethylene glycol). Silica thin films with vertically aligned, well ordered, and accessible pores were synthesized via the evaporation-induced …

Molecular Understanding Of Zwitterions And Quantum Computing For Sustainability, Manh Tien Nguyen

Theses and Dissertations--Chemical and Materials Engineering

The sustainable development of society needs sustainable energy solutions and the mitigation of greenhouse gas emissions. One key subject in this area is the development of safe and efficient ion-based batteries. Moreover, CO₂ capture is a crucial pathway in mitigating emissions from the combustion of fossil fuels. Ongoing efforts are to improve both technologies' safety and efficiency. This thesis presents our efforts to conduct computational research on understanding advanced zwitterionic electrolytes and CO₂ capture. Chapters 2-4 illustrate the computational research to understand ionic solvation in zwitterionic electrolytes. Solid-state electrolytes are essential for safer batteries. While solid polymer electrolytes …

Impact Of Spallation And Internal Radiation On Fibrous Ablative Materials, Raghava Sai Chaitanya Davuluri

Theses and Dissertations--Mechanical Engineering

Space vehicles are equipped with Thermal Protection Systems (TPS) that encounter high heat rates and protect the payload while entering a planetary atmosphere. For most missions that interest NASA, ablative materials are used as TPS. These materials undergo several mass and energy transfer mechanisms to absorb intense heat. The size and construction of the TPS are based on the composition of the planetary atmosphere and the impact of various ablative mechanisms on the flow field and the material. Therefore, it is essential to quantify the rates of different ablative phenomena to model TPS accurately. In this work, the impact of …

Scale Modeling Of An Appearance Of Downwash Pattern Of Hot Smoke Ejected From Chimney In The Turbulent Cross Flow, Xangpheuak Inthavideth, Nobumasa Sekishita, Sounthisack Phommachanh, Yuji Nakamura

Progress in Scale Modeling, an International Journal

This study aims to elucidate the scaling law to provide the critical condition on appearance of the downwash pattern of the hot smoke ejected from a chimney in a turbulent cross flow. A specially designed wind tunnel with an active turbulence generator developed by Makita was adopted to offer a quasi-isotropic turbulence field in a lab-scale test facility. A heated jet with smoke is issued into the cross flow from the vertically oriented chimney placed in the test section of the wind tunnel. In this study, the experimental parameters considered are temperature of the heated jet (smoke), jet ejected velocity, …

A Cfd-Based Scaling Analysis On Liquid And Paint Droplets Moving Through A Weak Concurrent Airflow Stream, Masoud Arabghahestani, Nelson Akafuah, Tianxiang Li, Kozo Saito

Progress in Scale Modeling, an International Journal

We conducted volume of fluids (VOF) multiphase model numerical simulations to obtain the interaction among all the major governing forces identified in our previous paper. Our numerical experiments are intended to assess the droplet generation process and the jetting behavior by providing specific input conditions, offering CFD as a tool to study scaling correlations instead of physical experiments. Water droplets that can represent waterborne paints were generated by piezo-generated sinusoidal waveforms at the inlet of the nozzle. The governing forces included the external piezo-based wave-generation force, the inertial force of droplets, the inertial force of air, the viscose force of …

Strategy For Conjugating Oligopeptides To Mesoporous Silica Nanoparticles Using Diazirine-Based Heterobifunctional Linkers, Md Arif Khan, Ramy W. Ghanim, Maelyn R. Kiser, Mahsa Moradipour, Dennis T. Rogers, John M. Littleton, Luke H. Bradley, Bert C. Lynn, Stephen E. Rankin, Barbara L. Knutson

Chemical and Materials Engineering Faculty Publications

Successful strategies for the attachment of oligopeptides to mesoporous silica with pores large enough to load biomolecules should utilize the high surface area of pores to provide an accessible, protective environment. A two-step oligopeptide functionalization strategy is examined here using diazirine-based heterobifunctional linkers. Mesoporous silica nanoparticles (MSNPs) with average pore diameter of ~8 nm and surface area of ~730 m²/g were synthesized and amine-functionalized. Tetrapeptides Gly-Gly-Gly-Gly (GGGG) and Arg-Ser-Ser-Val (RSSV), and a peptide comprised of four copies of RSSV (4RSSV), were covalently attached via their N-terminus to the amine groups on the particle surface by a heterobifunctional linker, …

Development Of Soluble Bioactive Poly(Beta Amino Esters) (Pβaes) For Post-Synthesis Processing, Kelley Wiegman

Theses and Dissertations--Chemical and Materials Engineering

Polymers have proven to be a viable platform to facilitate the controlled and targeted release for a variety of therapeutic agents. Polymeric prodrugs are a growing area of drug delivery in which active pharmaceutical ingredients are covalently linked to a polymeric form in an effort to enhance stability, delivery, and pharmacology. One naturally occurring class of active ingredients, known as polyphenols, can potentially offer a vast array of beneficial therapeutic properties. However, the therapeutic efficacy of these compounds is severely limited due to poor solubility and bioavailability as well as an oxidative and thermal instability. To improve the efficacy of …

Versatile Functionalization Strategy For The Capture Of Antibodies Using Silica Nanoparticles, Sayma Afrin

Theses and Dissertations--Chemical and Materials Engineering

In this work, the synthesis of protein-functionalized nonporous silica nanoparticles and their application to capture antibodies was demonstrated. Silica nanoparticles were chosen as they offered particle and pore size tunability, low toxicity, thermal stability, ease of synthesis and ease of surface functionalization. A biotin-streptavidin-biotin bridge was constructed on the surface of the particles and used to attach biotinylated Protein A/G (PAG), which has high affinity for antibodies. The biotin-streptavidin-biotin bridge is hypothesized to orient the PAG in a favorable manner for efficient antibody capture. Nonporous silica nanoparticles (approximately 270 nm in diameter) were synthesized via the Stöber method. Following amine …

Photocatalytic Degradation Of Lignin By Supported Silver Nanoparticles, Ning Wei

Theses and Dissertations--Chemical and Materials Engineering

Lignin is the second most abundant form of biomass on earth. The phenolic structure and high carbon to oxygen ratio make lignin an attractive renewable source of fuel and chemicals. However, its recalcitrance and heterogeneous nature prove difficult for decomposing lignin’s polymer structure and separation of the products. This work has focused on the use of low-energy catalytic approaches to overcome these barriers. A mimic of the lignin degrading enzyme laccase, consisting of a copper cluster Cu4Py4I4 modified with AgNO3, was developed to function similarly to the laccase active site. The prepared copper complex solution was found to be active …

Lignin Valorization Via Reductive Depolymerization Using Promoted Nickel Catalysts And Sub- And Supercritical Methanol, Julia Parker

Theses and Dissertations--Biosystems and Agricultural Engineering

While lignin has been regarded as the most promising renewable feedstock for the sustainable manufacture of aromatic compounds, lignin valorization is necessary to improve the economic viability of biorefineries. Reductive catalytic fractionation (RCF), which combines delignification and lignin depolymerization into a single stage while maintaining the structure and integrity of the cellulose component, has evolved as an effective method for processing biomass. The ability of Cu and Fe to promote the performance of a 20% Ni/alumina catalyst when converting native lignin to alkylphenols by RCF in sub- and supercritical methanol was tested. The effectiveness of lignin extraction as measured by …

Scale Model Equations And Optimization For Annular Flow Of Non-Newtonian Fluids Between Eccentric And Rotating Cylinders, Wei Zhang, Pooya Khodaparast, Amin Mehrabian Dr., Amir Shojaei

Progress in Scale Modeling, an International Journal

A broad range of engineering applications involves helical flow of non-Newtonian fluids between two eccentric cylinders. These applications often require estimation of the frictional pressure losses along the axes of the cylinders. Laboratory flow loops are commonly used to study the flow characteristics at smaller scales of investigation. This study uses the laws of similarity and dimensional analysis to obtain a set of scaling equations between the laboratory and prototype scales of the described annular flow. These equations are derived for four types of fluid rheology including Newtonian, power-law, Bingham-plastic, and yield power-law.

Results are expressed through a set of …

Numerical Investigation On The Effect Of Spectral Radiative Heat Transfer Within An Ablative Material, Raghava S. C. Davuluri, Rui Fu, Kaveh A. Tagavi, Alexandre Martin

Mechanical Engineering Faculty Publications

The spectral radiative heat flux could impact the material response. In order to evaluate it, a coupling scheme between KATS - MR and P1 approximation model of radiation transfer equation (RTE) is constructed and used. A Band model is developed that divides the spectral domain into small bands of unequal widths. Two verification studies are conducted: one by comparing the simulation computed by the Band model with pure conduction results and the other by comparing with similar models of RTE. The comparative results from the verification studies indicate that the Band model is computationally efficient and can be used to …

Fischer–Tropsch Synthesis: Effect Of The Promoter’S Ionic Charge And Valence Level Energy On Activity, Mirtha Z. Leguizamón León Ribeiro, Joice C. Souza, Muthu Kumaran Gnanamani, Michela Martinelli, Gabriel F. Upton, Gary Jacobs, Mauro C. Ribeiro

Center for Applied Energy Research Faculty and Staff Publications

In this contribution, we examine the effect of the promoter´s ionic charge and valence orbital energy on the catalytic activity of Fe-based catalysts, based on in situ synchrotron X-ray powder diffraction (SXRPD), temperature-programmed-based techniques (TPR, TPD, CO-TP carburization), and Fischer–Tropsch synthesis catalytic testing studies. We compared the promoting effects of K (a known promoter for longer-chained products) with Ba, which has a similar ionic radius but has double the ionic charge. Despite being partially “buried” in a crystalline BaCO₃ phase, the carburization of the Ba-promoted catalyst was more effective than that of K; this was primarily due to its …

Hydrocracking Of Octacosane And Cobalt Fischer–Tropsch Wax Over Nonsulfided Nimo And Pt-Based Catalysts, Wenping Ma, Jungshik Kang, Gary Jacobs, Shelley D. Hopps, Burtron H. Davis

Center for Applied Energy Research Faculty and Staff Publications

The effect of activation environment (N₂, H₂ and H₂S/H₂) on the hydrocracking performance of a NiMo/Al catalyst was studied at 380 °C and 3.5 MPa using octacosane (C₂₈). The catalyst physical structure and acidity were characterized by BET, XRD, SEM-EDX and FTIR techniques. The N₂ activation generated more active nonsulfided NiMo/Al catalyst relative to the H₂ or H₂S activation (X_C28, 70–80% versus 6–10%). For a comparison, a NiMo/Si-Al catalyst was also tested after normal H₂ activation and showed higher activity at the same process …

Fully Coupled Internal Radiative Heat Transfer For The 3d Material Response Of Heat Shield, Raghava S. C. Davuluri, Rui Fu, Kaveh A. Tagavi, Alexandre Martin

Mechanical Engineering Faculty Publications

The radiative transfer equation (RTE) is strongly coupled to the material response code KATS. A P-1 approximation model of RTE is used to account for radiation heat transfer within the material. First, the verification of the RTE model is performed by comparing the numerical and analytical solutions. Next, the coupling scheme is validated by comparing the temperature profiles of pure conduction and conduction coupled with radiative emission. The validation study is conducted on Marschall et al. cases (radiant heating, arc-jet heating, and space shuttle entry), 3D Block, 2D IsoQ sample, and Stardust Return Capsule. The validation results agree well for …

Fischer–Tropsch Synthesis For Light Olefins From Syngas: A Review Of Catalyst Development, Arash Yahyazadeh, Ajay K. Dalai, Wenping Ma, Lifeng Zhang

Center for Applied Energy Research Faculty and Staff Publications

Light olefins as one the most important building blocks in chemical industry can be produced via Fischer–Tropsch synthesis (FTS) from syngas. FT synthesis conducted at high temperature would lead to light paraffins, carbon dioxide, methane, and C5+ longer chain hydrocarbons. The present work focuses on providing a critical review on the light olefin production using Fischer– Tropsch synthesis. The effects of metals, promoters and supports as the most influential parameters on the catalytic performance of catalysts are discussed meticulously. Fe and Co as the main active metals in FT catalysts are investigated in terms of pore size, crystal size, and …

Advanced Research And Development Of Face Masks And Respirators Pre And Post The Coronavirus Disease 2019 (Covid-19) Pandemic: A Critical Review, Ebuka A. Ogbuoji, Amr M. Zaky, Isabel C. Escobar

Chemical and Materials Engineering Faculty Publications

The outbreak of the COVID-19 pandemic, in 2020, has accelerated the need for personal protective equipment (PPE) masks as one of the methods to reduce and/or eliminate transmission of the coronavirus across communities. Despite the availability of different coronavirus vaccines, it is still recommended by the Center of Disease Control and Prevention (CDC), World Health Organization (WHO), and local authorities to apply public safety measures including maintaining social distancing and wearing face masks. This includes individuals who have been fully vaccinated. Remarkable increase in scientific studies, along with manufacturing-related research and development investigations, have been performed in an attempt to …

Polymers And Solvents Used In Membrane Fabrication: A Review Focusing On Sustainable Membrane Development, Xiaobo Dong, David Lu, Tequila A. L. Harris, Isabel C. Escobar

Chemical and Materials Engineering Faculty Publications

(1) Different methods have been applied to fabricate polymeric membranes with non-solvent induced phase separation (NIPS) being one of the mostly widely used. In NIPS, a solvent or solvent blend is required to dissolve a polymer or polymer blend. N-methyl-2-pyrrolidone (NMP), dimethylacetamide (DMAc), dimethylformamide (DMF) and other petroleum-derived solvents are commonly used to dissolve some petroleum-based polymers. However, these components may have negative impacts on the environment and human health. Therefore, using greener and less toxic components is of great interest for increasing membrane fabrication sustainability. The chemical structure of membranes is not affected by the use of different solvents, …

Transforming Corn Stover To Useful Transport Fuel Blends In Resource-Limited Settings, Nicholas Munu, Noble Banadda, Nicholas Kiggundu, Ahamada Zziwa, Isa Kabenge, Jeffrey Seay, Robert Kambugu, Joshua Wanyama, Albrecht Schmidt

Chemical and Materials Engineering Faculty Publications

Development of local technologies is crucial to the sustainable energy agenda in resource-limited countries and the world. Strengthening local green technologies and promoting local utilization will reduce carbon emissions that could be generated during transportation and delivery of green products from one country to another. In this paper we developed bio-oil/diesel blends using a low-tech pyrolysis system designed for smallholder farmers in developing countries and tested their appropriateness for diesel engines using standard ASTM methods. Corn stover retrieved from smallholder farmers in Gayaza, Uganda were pyrolyzed in a batch rocket stove reactor at 350 °C and liquid bio-oil harvested. Bio-oil …

Open-Field Scale-Model Experiments Of Fire Whirls Over L-Shaped Line Fires, Yuto Iga, Kazunori Kuwana, Kozo Sekimoto, Yuji Nakamura

Progress in Scale Modeling, an International Journal

This paper presents the results of open-field scale-model experiments of fire-whirl formation over line fires. L-shaped line fires were burned in crosswinds, and the processes of fire-whirl formation were observed. The flame height was measured using an image-processing technique, while two-dimensional velocity components were measured at two different locations using ultrasonic anemometers. Two tests were selected for comparison: test A, in which intense fire whirls repeatedly formed, and test B, in which no whirls were observed. In test A, the wind flow was bent by the fire plume, creating swirling flows near the burning area, thereby forming fire whirls. On …

Effects Of Dimensionless Numbers On Decomposition Of Methane Hydrate, Shoma Shimizu, Genichiro Kushida

Progress in Scale Modeling, an International Journal

It is necessary to elucidate the decomposition and combustion of methane hydrate for fire safety during transportation and storage to utilize it for commercial practice. The amount of methane evolved during the decomposition of methane hydrates is affected by the conditions such as the initial temperature, initial density and ambient temperature. In the present study, the internal temperature of methane hydrate and the amount of methane evolved during its decomposition were investigated by a dimensionless numerical analysis using a transient one-dimensional conduction model from a symmetrical methane hydrate ball heated by ambient air. The numerically calculated central temperature and the …

Copper Oxide Nanoparticle Diameter Mediates Serum-Sensitive Toxicity In Beas-2b Cells, Angie S. Morris, Brittany E. Givens, Aaron Silva, Aliasger K. Salem

Chemical and Materials Engineering Faculty Publications

Copper oxide (CuO) nanoparticles (NPs) are abundant in manufacturing processes, but they are an airway irritant. In vitro pulmonary toxicity of CuO NPs has been modeled using cell lines such as human bronchial epithelial cell line BEAS-2B. In 2D in vitro culture, BEAS-2B undergoes squamous differentiation due to the presence of serum. Differentiation is part of the repair process of lung cells in vivo that helps to preserve the epithelial lining of the respiratory tract. Herein, the effects of serum on the hydrodynamic diameter, cellular viability, cellular differentiation, and cellular uptake of 5 and 35 nm CuO NPs are investigated, …

A Study On Fire Hazards Of Oil Tanks In Urban Areas With Scale Model Experiments, Ho Yin Ng, Yu Wan, Wan Ki Chow

Progress in Scale Modeling, an International Journal

Large fuel tanks are located in an urban area of Tsing Yi in Hong Kong, giving potentially high risks to people living nearby if a fire was to occur. Scale modeling experiments were carried out to investigate the potential of fire hazards. Propanol pool fires with five different scales of oil tanks were studied first. Appropriate tank sizes were then put in a 1/2500 architectural scale model on the Tsing Yi Island to study a fuel tank fire. Results show that the heat and smoke from a fire would affect occupants staying in areas near to the fuel tanks. Fire …

Fingering Behavior Of Flame Spread Over Solid Combustibles, Tsuneyoshi Matsuoka, Kentaro Nakashima, Takuma Kajimoto, Akihiro Yoshimasa, Yuji Nakamura

Progress in Scale Modeling, an International Journal

In this study, the fingering pattern formation and the following flamelet spreading over three different kinds of thick combustibles, i.e., Poly methacrylate (PMMA), Poly ethylene (PE) and Poly carbonate (PC) were observed and the effective Lewis number correlation was validated. Experiments were performed with a narrow channel apparatus. In addition to the kinds of solid fuel materials, the channel height and the oxidizer velocity were varied as experimental parameters. An image analysis method was developed to quantify the number, diameter and spread rate of the flamelets. Replacing the fuel thickness into the thermal thickness, the effective Lewis number which is …

Data-Driven Tools Guided By First-Principles For Scale Modeling, Sadegh Poozesh

Progress in Scale Modeling, an International Journal

For decades, traditional scale-modeling techniques have been relying on first-principles models (FPMs). FPMs have been used to find non-dimensional numbers (PIs) and identify normalized underlying forces and energies behind the phenomenon in focus. The two main challenges with FPM-based PIs extraction are finding the relevant PIs and proper correlations between PIs. The emergence and surge of data-driven modeling (DDM) provide a new opportunity to leverage experimental data in model development across scales/plants. In this paper, first, the two mentioned issues in PIs development will be elaborated to reveal the gap, and second, a new insight into scale modeling and similarity …

Radiation‐Induced Oral Mucositis Hamster Model Using A Linear Accelerator Enhances Clinical Relevance Of Preclinical Studies For Treatment Strategy Investigation, Carolyn T. Jordan, Emily M. Bradford, Dennis C. Cheek, Mahesh R. Kudrimoti, Craig S. Miller, Molly H. Smith, J. Zach Hilt, Thomas D. Dziubla

Radiation Medicine Faculty Publications

Translational animal models for oral mucositis (OM) are necessary to simulate and assess the bioclinical effects and response in humans. These models should simulate high levels of radiation exposure that leads to oxidative stress and inflammatory‐initiated tissue changes. Hamster models have been extensively studied to observe pathological effects of radiation exposure and help in the development of effective treatments. To successfully evaluate the potential for treatment regimens with consistency and relevance, a radiation‐induced OM hamster model was developed using a clinical linear accelerator utilized by cancer patients daily. The dose exposure to the isolated, everted cheek pouch of a hamster, …