Chemical Engineering Commons^™

Predicting Complex Di-Alkylation Kinetics Using Machine Learning, Colin Bailey, Thomas Roper

Graduate Research Posters

Background: Predicting reaction kinetics for complex chemical systems often presents significant challenges due to intricate reaction pathways, multiple product formations, and competing side reactions. Additionally, the transient nature of reaction intermediates and limited experimental data complicate efforts to capture system dynamics accurately. These complexities necessitate advanced modeling approaches and precise experimental techniques to reliably describe and predict chemical behavior.

Methods: This work investigates the kinetics of di-alkylation of 4-Hydroxybenzoic Acid (4-HBA) using multiple machine learning algorithms, including Random Forest Regression, Gradient Boosting, Lasso, Ridge, and XGBoost. By leveraging reaction conditions, such as temperature, sulfuric acid equivalents, and initial concentrations of …

Mechanistic Scale-Up Of Gas-Solid Fluidized Beds Via Local Hydrodynamic Similarity, Faraj M. Zaid, Thaar M. Aljuwaya, Muthanna H. Al-Dahhan

Chemical and Biochemical Engineering Faculty Research & Creative Works

This study presents a detailed experimental evaluation of a newly developed mechanistic scale-up methodology for gas-solid fluidized beds. Traditional scale-up approaches typically rely on matching global dimensionless groups, which often fail to ensure local hydrodynamic similarity. In contrast, the new mechanistic method aims to achieve scale-up by matching the radial profiles of gas holdup between geometrically similar beds at corresponding dimensionless axial positions (z/D_c). This approach is based on the premise that when gas holdup profiles align, other key hydrodynamic parameters—such as solids holdup and particle velocity—also become similar. To validate this methodology, experiments were conducted in two …

Enhancement Of Intersystem Crossing In Asymmetrically Substituted Bodipy Photosensitizers, Mikhail Filatov, Tatsiana Mikulchyk, Maxine Hodee, Metodej Dvoracek, Venkata N.K. Mamillapalli, Aimee Sheehan, Craig Newman, Sergey M. Borisov, Daniel Escudero, Izabela Naydenova

Articles

We present a novel method to promote intersystem crossing (ISC) and triplet state formation in boron dipyrromethenes (BODIPYs) through the asymmetrical introduction of functional groups within the chromophore. This approach enables the development of new BODIPY photosensitizers without relying on the incorporation of heavy atoms or large electron-donating aromatic groups. Demonstrated on a series of 14 synthesized asymmetrical BODIPY (aBDP) compounds, it significantly enhances photosensitization efficiency compared to the reference symmetrical BODIPYs. In particular, the asymmetrical introduction of ethoxycarbonyl groups into pyrrolic rings of the BODIPY core lead to efficient ISC and singlet oxygen generation, with quantum yields reaching 0.76 …

Synthesis And Assessment Of Biobased Acrylated Epoxidized Soybean Oil Resins For Stereolithography 3d Printing Of Microfluidic Devices, Natalie S. Romero Figueroa

College of Graduate Studies: Theses & Dissertations

This research focuses on the development and characterization of a biobased photocurable resin synthesized from soybean oil for use in stereolithography (SLA) 3D printing of microfluidic devices. The study explores a sustainable alternative to petroleum-based resins by performing an acrylation reaction on epoxidized soybean oil (ESO) to produce acrylated epoxidized soybean oil (AESO), which was then formulated into a photocurable resin with the addition of a photo initiator. The fabrication process involved designing microfluidic molds in SolidWorks and printing them using an Elegoo Mars 4 SLA printer under various exposure and layer thickness parameters. The printed samples consisted of microchannels …

Enhancing The Mechanical Properties Of Sla 3d-Printed Bio-Resin From Linseed Oil Using Cellulose And Lignin Biopolymers, Chukwunonso A. Ikedionu

College of Graduate Studies: Theses & Dissertations

Abstract

This research explores the development of bio resin from linseed oil by the process of epoxidation and acrylation to produce acrylated epoxidized linseed oil (AELO). Lignin and cellulose biopolymers were added as reinforcement at varying weight fractions of 1 wt.%, 2.5 wt.%, and 5 wt.%, and their mechanical performance was compared against pure AELO. The formulations were printed using an Elegoo SLA 3D printer to create standardized test specimens like tensile bars, compression cylinders, and hardness blocks, which were all prepared according to the ASTM testing standard.

The results indicate that reinforcement effects depend on both filler type and …

Visual Understanding Of Rock Wettability Distribution To Contact Angle Regions And Oil Displacement Patterns In The Silty Sand Reservoir Via 2d Pore-Scale Modeling, H. Al-Ajaj, W. Al-Bazzaz, Ralph E. Flori, S. Alsayegh, H. Almubarak, D. S. Ibrahim, H. Al-Saedi

Geosciences and Geological and Petroleum Engineering Faculty Research & Creative Works

This study, conducted using a silty sand reservoir rock extracted from a Kuwait-producing oilfield, provides crucial insights into fluid distribution patterns and mineralogy, as well as wettability contact angle preferences. The method used for visual identification not only captures rock physics but also suggests effective oil recovery displacement strategies. Visual identification is presented using 2D image technology and a Scanning Electron Microscope (SEM). Analytical data are presented from electron bombardments and backscattering reflections collected in the BSE detector. These analyses were used to characterize the various surface boundary morphology parameters of the silty sand mineral surfaces, including area, perimeter, mineral …

Investigation Of Dynamic Adsorption And Desorption Of Polymer Nanogel In Porous Media Through Microfluidics, Junchen Liu, Fuqiao Bai, Abdulaziz A. Almakimi, Mingzhen Wei, Xiaoming He, Ibnelwaleed A. Hussein, Baojun Bai

Mathematics and Statistics Faculty Research & Creative Works

Understanding the transport and retention of elastic nanogel and microgel particles in porous media has been a significant research subject for decades, essential to the application of enhanced oil recovery (EOR). However, a lack of dynamic adsorption and desorption studies, in which the kinetics in porous media are seldom investigated, hinders the design and application of polymer nanogel in underground porous media. In this work, we visualized and quantified the transport and dynamic adsorption of polymer nanogel in 3D glass micromodels that were manufactured by packing glass beads in capillaries. Calibrating the linearity of fluorescence intensity to concentration, we calculated …

Re-Crosslinkable Particle For Conformance Control And Temporary Plugging, Yifu Long, Bowen Yu, Baojun Bai, Thomas P. Schuman

Patents

The present invention generally relates to the composition of particle gels for conformance control, well drilling and well treatments. More particularly, this invention relates to swellable polymer particle gels that can re-crosslink, i.e., reassociate and self-heal, at subterranean conditions. These particle gels can be deployed to improve the conformance of water flooding of especially matrix bypass events (MBEs), that are also known as void space conduits. Moreover, these particle gels can be deployed for controlling the water production and increasing of petroleum recovery. The inventive particles can also be deployed as diverter for well stimulation.

Coating Compositions And Methods For Using The Same, Fateme Razaei, Thomas P. Schuman, Glenn C. Morrison

Patents

Coating compositions and methods for using the same are disclosed. The coating compositions can include an aminosilica adsorbent. The coating compositions can adsorb CO2 .

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 …

Extraction And Separation Of Metal Cations From Synthetic Acidic Solutions Using Emulsion Liquid Membrane, Nouhaila Filali

Masters Theses

The work is organized into two main papers supported by experimental and comparative studies using Emulsion Liquid Membrane (ELM) systems. The first paper explores the individual extraction of heavy metals (Cd, Cr, As, Ni) from synthetic phosphoric acid using Alamine 336 and D2EHPA as carriers. Alamine 336 achieved the highest extraction efficiency (>90%) and stability, offering a promising route to reduce toxic impurities in fertilizer-grade acid. The second paper examines the selective separation of Ni2+ and Co2+ from various acidic solutions using the ELM configuration. Systematic variation of carriers, stripping agent and feed acidity, clarified transport mechanisms and stability, …

Ultrathin Film Coating And Element Doping For Lithium-Ion Battery Electrodes, Xinhua Liang, Yan Gao

Patents

The present invention relates to various lithium ion battery cathodes as well as lithium ion batteries incorporating one or more of these cathodes. The present invention further relates to processes of preparing the lithium ion battery cathode.

Additively-Manufactured Structure For Reactionary Processes, Fateme Rezaei, Ali Rownaghi, Shane Lawson

Patents

A method of additively manufacturing a structure for use in a reactionary process includes forming a material from metal or metal oxide particles, a dispersion solvent, and a binder. The method also includes depositing the material onto a build platform and curing the material to form a structure for use in a reactionary process. The structure includes the metal or metal oxide particles and is configured to provide a reaction when exposed to a reactant.

Nontoxic High Temperature Resistant Hydrogels, Thomas P. Schuman, Baujun Bai, Buddhabhushan Pundlik Salunkhe

Patents

Compositions of swellable non-toxic hydro gels and their use in conformance control are described herein. More specifically, the present invention generally relates to the hydro gels compositions that can be used to treat the oil reservoirs having high temperature and high salinity conditions. The compositions generally comprise a plurality of swellable particles having one or more crosslinkers interspersed within a polymer matrix. The compositions can also be used in biomedical, agricultural, fracking and similar applications wherein thermally-stable, nontoxic hydrogels are required.

3d Printing Parameter Optimisation Combined With Heat Treatment For Achieving High Density And Enhanced Performance In Refractory High-Entropy Alloys, Deyu Jiang, Miao Luo, Changxi Liu, Yashuo Zhang, Lai Chang Zhang, Kuaishe Wang, Wen Wang, Lechun Xie, Liqiang Wang, Weijie Lu, Di Zhang

Research outputs 2022 to 2026

In this study, a Ti1.5Nb1Ta0.5Zr1Mo0.5 (TNTZM) high-entropy alloy was fabricated using laser powder bed fusion (LPBF). By integrating 63 sets of parameter trials with machine learning (ML) models, an optimised process window was identified, achieving a density of up to 99.9%. The combination of relatively high laser power and low scanning speed resulted in the formation of a stable cellular structure. Subsequent heat treatments at 700, 850, and 1000°C showed that while small-angle misorientations developed at cell-wall interfaces and medium-entropy (Ti–Zr–Mo) second-phase particles precipitated preferentially in the cell walls, the overall cellular architecture remained intact. Mechanical testing showed that these …

Ground Testing Of A Magnetic-Electrostatic Separation System For Lunar Regolith Beneficiation, Peter Bachle, Charles Wood, Jeffrey Smith, Fateme Rezaei, David Bayless, William Schonberg, Daoru Han

Materials Science and Engineering Faculty Research & Creative Works

The separation of lunar regolith by mineral composition and size category is useful forin-situ resource utilization (ISRU). The research presented herein discusses the designing and development of equipment that has the potential to separate lunar regolith into aluminum, iron-titanium, and magnesium-iron ores. Along with the metal ore separation, this equipment shows the potential to separate regolith by size categories. The combined effect of these separation methods generates output that is valuable to subsequent use in metal and oxygen extraction, additive manufacturing, and regolith sintering processes. The designed equipment uses a dual-strength magnet system with N42 and N52 neodymium magnets for …

Hybrid Rans-Les Analysis Of Turbulent Flame Under Near Blow-Off Condition In A Multi-Stage Swirl Combustor, Brandon O'Brien

College of Graduate Studies: Theses & Dissertations

Advances in computational resources are making computational fluid dynamics (CFD) increasingly accessible for a variety of engineering applications. However, certain complex problems, such as simulating detailed flame kinetics, remain computationally prohibitive for many users. Developing cost-effective methods to simulate these challenges would greatly benefit applications involving flame dynamics, such as turbine engines or industrial burners. This study investigates the effect of main stage swirler intensity on near lean blow-off characteristics in a multi-staged swirl combustor using Ansys Fluent. The hybrid RANS-LES turbulence model, Stress Blended Eddy Simulation (SBES) coupled with Flamelet Generated Manifold (FGM) combustion model was selected to model …

Modeling And Simulation Of Carbon-Neutral Strategies For Methanol Production, Omar Almaraz Barrios

Graduate Theses, Dissertations, and Problem Reports (ETD)

Methanol is a versatile chemical that can be used as a fuel, a solvent, a feedstock for other chemicals, and a hydrogen carrier. Methanol production from natural gas, which is mainly composed of methane, is a well-established process that involves steam reforming, methanol synthesis, and methanol purification. However, this process is energy-intensive and emits large amounts of carbon dioxide, which contributes to global warming and climate change. Therefore, there is a need for alternative methods of methanol production that are more efficient and environmentally friendly. The overall objective of this research is to develop simulation models of two novel methanol …

Modeling And Simulation Of A Process For Upcycling Of Low-Density Polyethylene Plastic Waste To Ethylene, Xiaoyan Wang

Graduate Theses, Dissertations, and Problem Reports (ETD)

Ethylene is one of the most widely produced petrochemicals, with an estimated global output of 180 million metric tons in 2022. Approximately 82 million metric tons of ethylene are used annually for plastic production, primarily for polyethylene (PE), as well as polypropylene (PP) and polyvinyl chloride (PVC). The CO₂ emissions associated with PE production were approximately 14 million metric tons in 2022. Globally, an estimated 70 million metric tons of PE are produced and consumed each year, with the majority (~79%) ending up in landfills or the environment.

This project proposes a novel process in which waste low-density polyethylene (LDPE) …

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 …

Triboelectrostatic Separation Of Lunar Regolith, Hannah Peterson

Dissertations, Master's Theses and Master's Reports

Lunar regolith as a source of raw materials for a long-term human presence on the moon would need to be separated into single mineral fractions. To do this, triboelectric properties can be utilized to separate minerals without needing to add a working fluid, such as air and water, or expensive, consumable chemicals. A lightweight machine can be created to do this, one that also requires minimal electricity. A series of three prototypes for this machine were created and tested to determine if this concept would work, and what properties the machine would need. A mixture of magnetite and silica were …

Zirconium-Based Amphoteric Metal–Organic Framework Membrane For Blue Energy Harvesting, Rockson Kwesi Tonnah, Milton Chai, Mohammad Khedri, Milad Razbin, Yasaman Boroumand, Reza Maleki, Huan Xiao, Amir Razmjou, Mohsen Asadnia

Research outputs 2022 to 2026

Salination of solutions of salinity gradient releases large-scale clean and renewable energy, which can be directly and efficiently transformed into electrical energy using ion-selective nanofluidic channel membranes. However, conventional ion-selective membranes are typically either cation- or anion-selective. A pH-switchable system capable of dual cation and anion transport along with salt gradient energy harvesting properties has not been demonstrated in ion-selective membranes. Here, we constructed an amphoteric heterolayer metal–organic framework (MOF) membrane with subnanochannels modified with carboxylic and amino functional groups. The amphoteric MOF-composite membrane, AAO/aUiO-66-(COOH)2/UiO-66-NH2, exhibits pH-tuneable ion conduction and achieves osmotic energy conversion of 7.4 and 5.7 W/m^{2 …}

Scalable Fabrication Of High-Payload Dendrimer-Based Nanoparticles For Targeted Atherosclerosis Therapy, Huari Kou, Lin Qi, Da Huang, Jiandong Wu, Honglan Shi, Hu Yang

Chemistry Faculty Research & Creative Works

Nanoparticle-based therapeutics hold promise for the treatment of atherosclerosis, but challenges such as low drug-loading capacity and a lack of scalable, controllable production hinder their clinical translation. Flash nanoprecipitation, a continuous synthesis method, offers a potential solution for scalable and reproducible nanoparticle production. In this study, we employed a custom-designed multi-inlet vortex mixer to perform cross-linking reaction-enabled flash nanoprecipitation, facilitating controlled and scalable synthesis of cross-linked Poly amidoamine (PAMAM) dendrimer nanoparticles. Notably, this approach allows simultaneous nanoparticle cross-linking and drug loading in a single step. The mannose moiety enabled specific targeting of macrophages via mannose receptors, enhancing the localization of …

Characterizing Heat Transfer Performance In A Slurry Bubble Column Reactor Equipped With A Real Heat Exchanger, Dalia S. Makki, Hasan Sh Majdi, Amer A. Abdulrahman, Abbas J. Sultan, Bashar J. Kadhim, Muthanna H. Al-Dahhan

Chemical and Biochemical Engineering Faculty Research & Creative Works

Abstract: This study examines the impact of equipping a real heat exchanger in a slurry bubble column SBC on instantaneous and local heat transfer coefficients IHTC and LHTC, as well as the overall heat transfer coefficient U, employing advanced heat transfer techniques. The experiments were conducted in a 0.15 m inner diameter Plexiglas SBC with varying gas flowrates Ug (0.14–0.35) m/s at several radial sites along the column's diameter (±0.18, ±0.46, and ± 0.74) and three axial locations (H/D = 2, 3 and 4). To simulate the industrial Fischer–Tropsch bubble column reactor FT-BCR, a real heat exchanger consisting of 18 …

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 …}

Novel Nano-Formulations Based On Flash Nanoprecipitation For Ocular Drug Delivery, Lin Qi

Doctoral Dissertations

Effective ocular drug delivery has always been a challenge for clinical and research. Although many nanotechnology-based formulations have been developed and showed great potential in ocular drug delivery, this is far from enough to meet clinical requirements. These studies aimed at the design and synthesis of novel nanoparticles using multi-inlet vortex mixer (MIVM) to improve ocular drug delivery efficiency. The first project involves packaging two different anti-glaucoma drugs, brimonidine (BM) and betaxolol (BX), into solid drug nanoparticles (SDNs) by MIVM, which can achieve both functions, reducing aqueous humor production and promoting aqueous humor efflux. The studies demonstrate that the SDNs …

Investigation Of The Transport And Plugging Behavior Of Preformed Particle Gels (Ppgs) In Fractures For Conformance Control In Carbonate Reservoirs, Abdulaziz A. Almakimi

Doctoral Dissertations

This study aims to systematically evaluate the performance of preformed particle gels (PPGs) in fractured carbonates mainly through a series of core flooding experiments. Carbonate reservoirs exhibit unique features of heterogeneity and pore geometry, while (PPGs) are known for their plugging efficiency, deformability, and dehydratable nature. The main goal of gel injection in fractured reservoirs is to place a gel pack appropriately into the fracture, diverting injected fluid to the oil-bearing matrix and reducing excessive water production. However, considerable dehydration of (PPGs) is possible at the adjacent matrix and within the fracture, which could lead to a filter-cake formation and/or …

Microbial Inactivation And Spray Drying For The Recovery Of Single-Cell Protein From Chemically Deconstructed Polyethylene Terephthalate, Reeba Elizabeth Reji

Dissertations, Master's Theses and Master's Reports

Polyethylene terephthalate (PET) is one of the most widely used polymers in plastics packaging. However, the increasing demand for PET has created challenges in waste disposal. Previous research has shown that PET can be deconstructed using ammonium hydroxide (CDPET). Microorganisms capable of utilizing the product as a sole carbon source can be converted to single-cell protein (SCP). A custom microbial inactivation unit was developed to ensure the safety and stability of generated SCP. Our study evaluated the effect of exposure time (45–60 minutes) at 140 °C with the goal of maximizing microbial inactivation. Our findings suggest that microbial inactivation can …

Community Diversity And Makeup Affect The Capacity For Bioconversion Of Chemically Deconstructed Pet Plastic Waste Into Biomass, Hunter Stoddard

Dissertations, Master's Theses and Master's Reports

Plastic waste management is an issue worldwide, particularly for locations with challenging logistics, such as remote locations, those impacted by natural disasters, and regions with armed conflict. These locations also struggle with food logistics and malnutrition. It is possible to tackle both issues by combining chemical deconstruction to depolymerize plastic waste with microbial conversion of the liquid product into biomass that can be used as an edible protein powder. The focus of this work is on the bioconversion of products from the chemical deconstruction of polyethylene terephthalate (PET) using ammonium hydroxide. Microbial communities have previously been shown to utilize the …

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 …