Role Of Nitrogenous Functional Group Identity In Accelerating 1,2,3- Trichloropropane Degradation By Pyrogenic Carbonaceous Matter (Pcm) And Sulfide Using Pcm-Like Polymers, Han Cao, Jingdong Mao, Paul G. Tratnyek, Wenqing Xu

Chemistry & Biochemistry Faculty Publications

Groundwater contamination by 1,2,3-trichloropropane (TCP) poses a unique challenge due to its human toxicity and recalcitrance to degradation. Previous work suggests that nitrogenous functional groups of pyrogenic carbonaceous matter (PCM), such as biochar, are important in accelerating contaminant dechlorination by sulfide. However, the reaction mechanism is unclear due, in part, to PCM's structural complexity. Herein, PCM-like polymers (PLPs) with controlled placement of nitrogenous functional groups [i.e., quaternary ammonium (QA), pyridine, and pyridinium cations (py⁺)] were employed as model systems to investigate PCM-enhanced TCP degradation by sulfide. Our results suggest that both PLP-QA and PLP-py⁺ were highly effective …

Type-B Energetic Processes: Their Identification And Implications, James Weifu Lee

Chemistry & Biochemistry Faculty Publications

We have now identified two thermodynamically distinct types (A and B) of energetic processes naturally occurring on Earth. Type-A energy processes, such as classical heat engines, apparently well follow the second law of thermodynamics; Type-B energy processes, such as the newly discovered thermotrophic function that isothermally utilizes environmental heat energy to perform useful work in driving ATP synthesis, follow the first law of thermodynamics (conservation of mass and energy) but do not have to be constrained by the second law, owing to their special asymmetric functions. Several Type-B energy processes such as asymmetric function-gated isothermal electricity production and epicatalysis have …

“Zero” Porosity High Loading Nmc622 Positive Electrodes For Li-Ion Batteries, Haidar Y. Alolaywi, Kubra Uzun, Yang-Tse Cheng

Chemical and Materials Engineering Faculty Publications

LiNi0.6 Mn0.2Co0.2 O 2 (NMC622) is a widely used positive electrode material for lithium-ion batteries, including electric vehicles. In this work, we investigated the effects of porosity, ranging from “zero” to the typical 35%, on the electrochemical behavior of high- loading NMC622 electrodes. Although it is well known that the energy density of the electrode increases with increasing areal capacity and decreasing porosity, NMC-positive electrodes with exceedingly low porosity (e.g., near zero) and high loading (e.g., 4 mAh cm−2 ) have not been investigated. Here, we report an intriguing observation that the “zero porosity” NMC electrode can have higher capacity …

Investigation Of Space Charge Effects On Co2 Electrocatalytic Reduction On Gd-Doped Ceria Via Scanning Kelvin Probe And Model-Based Bayesian Analysis, Alejandro Mejia

Graduate Theses, Dissertations, and Problem Reports (ETD)

In studying novel energy conversion and storage systems, such as high-temperature electrolysis, numerous underlying fundamental physical processes remain unclear or inadequately understood. Among these, the modeling and comprehension of surface reaction mechanisms, coupled with the intricate effects of space‑charge interfaces, remains an unclear and challenging area of research.

The work of this dissertation involves the development of a 2D finite element analysis model, leveraging the robust MOOSE framework from INL. This model, featuring inhomogeneous defect thermodynamics for near-surface chemistry, formulated through Poisson‑Cahn variational theory, has been exploited for studying the electrocatalytic reduction of CO₂ on gadolinia doped ceria. The …

Data-Driven Modeling Of Oxygen Kinetics In La0.6sr0.4co0.2fe0.8o3−Δ (Lscf) For High-Temperature Reduction Of Co2 In An Electrolysis Cell, Ferron Campbell

Graduate Theses, Dissertations, and Problem Reports (ETD)

Electrolysis systems are critical to several societal applications, particularly energy storage and conversion. Developing these systems requires a detailed knowledge of the chemistry and thermodynamics of the materials used in the electrolysis cell. This work focuses on using embedded scientific machine learning as an efficient way to build an interpretable model for the reaction and transport kinetics in the LSCF electrode, whose performance directly influences the electrolysis system’s performance. The models developed in this study are trained using the publicly available machine learning package, FoKL-GP. This package incorporates a robust Gibbs sampler that employs a forward variable selection process to …

Wetting Transition Of 3d-Printed Surface Features, Delia Weitzel

Williams Honors College, Honors Research Projects

This project aims to build on the previous research of prior students in the study of the wetting transition of a textured, 3D-printed surface. The surfaces studied will be constructed by a resin printer in the lab and will be composed of an array of uniform, microscopic pillars. Features of the textured surface, such as pillar diameter, pillar spacing, and pillar height, will be varied to study the impact on the wetting transition of water, oil, and a combination of water and oil. The wetting transition is defined as a transition from a state where the surface cavities are occupied …

Novel Re-Crosslinkable Preformed Particle Gels (Rppg) For Parent- And Infill-Well-Fracture Interactions Mitigation, Xiaojing Ge, Adel Alotibi, Ahmed Al-Hlaichi, Yanbo Liu, Tao Song, Junchen Liu, Baojun Bai, Thomas P. Schuman

Geosciences and Geological and Petroleum Engineering Faculty Research & Creative Works

Hydraulic fracturing treatments in unconventional infill (or "child") wells can be significantly affected by depletion from existing parent-well, resulting in asymmetrical fracture growth. These issues may lead to excessive load-water production, proppant deposition, casing deformation in the parent well, and unbalanced stimulation of infill wells. To mitigate these effects, various strategies have been proposed, including the use of far-field diverters in child wells and repressurization of parent wells. Additionally, an increasingly popular strategy involves injecting near-wellbore diverters to temporarily plug entry points into the parent wellbores during frac operations on infill wells. To achieve better application, a novel low-cost, self-degradable, …

Gan Hemt And Air Core Magnetics Based Power Converters Evaluations At Cryogenic Temperature, Yuqi Wei, Md Maksudul Hossain, H. Alan Mantooth

Electrical Engineering Faculty Publications and Presentations

Cryogenic power electronics is both advantageous and indispensable in many applications, like deep space probe, military electric vehicle, magnetic resonance imaging etc. Among different semiconductors, the gallium nitride (GaN) high electron mobility transistor (HEMT) is the most promising candidate for cryogenic applications with significant conduction loss and switching loss reductions. Moreover, there is no carrier freeze out effect for the GaN HEMTs, which is applicable in extreme low temperature operating conditions. In this work, the efficiency of GaN HEMTs based power converters with different power levels (from several Watts to several kiloWatts) are evaluated at cryogenic temperature. Three different commercial …

Direct Blue 86 Textile Dye Removal From Aqueous Solution Using Rice Husk-Based Adsorbent, M. Zulbahari M. Zua, Muhammad Raza Ul Mustafa, Mohamed Hasnain Isa, Teh Sabariah Binti Abd Manan, Naimah Ibrahim, Rozeana Hj Md Juani, Wida Susanty Hj Suhaili, Asmaal Muizz Sallehhin Bin Hj Mohammad Sultan, Zuliana Binti Hj Nayan

ASEAN Journal on Science and Technology for Development

Adsorption by activated carbon is an effective method of dye removal. However, due to high production and regeneration costs of activated carbon, various studies on low-cost adsorbents have been conducted. Agricultural waste such as rice husk (RH) is seen to be a good adsorbent for dye removal. Moreover, rice husk is readily available. In this study, rice husk-based adsorbents were prepared by chemical and thermal treatments. Standard curve (colour vs absorbance) for Direct Blue 86 (DB 86) was prepared to determine the concentration of dye before and after adsorption. The adsorption potential of the adsorbent for textile dye DB 86 …

Development Of Probabilistic Dynamic Model Building And Bayesian Machine Learning Approaches, Samuel Oladayo Adeyemo

Graduate Theses, Dissertations, and Problem Reports (ETD)

Abstract

Development of Probabilistic Dynamic Model Building and Bayesian Machine Learning Approaches

Samuel Adeyemo

The recent years have seen a tremendous increase in the use of artificial intelligence (AI) and machine learning (ML) for the development of data-driven mathematical models needed for performing real-time optimization, model-based control, performance optimization, dynamic data reconciliation, and process performance monitoring. However, the development of data-driven models is faced with some challenges including lack of model interpretability, sensitivity of algorithm to noise in training data, limited extrapolation capabilities and violation of conservation laws. Drawing motivation from these existing gaps, this work aims to develop robust …

Machine-Learning-Assisted Design Of Deep Eutectic Solvents Based On Uncovered Hydrogen Bond Patterns, Usman Lame Abbas, Yuxuan Zhang, Joseph Tapia, Md Selim, Jin Chen, Jian Shi, Qing Shao

Markey Cancer Center Faculty Publications

Non-ionic deep eutectic solvents (DESs) are non-ionic designer solvents with various applications in catalysis, extraction, carbon capture, and pharmaceuticals. However, discovering new DES candidates is challenging due to a lack of efficient tools that accurately predict DES formation. The search for DES relies heavily on intuition or trial-and-error processes, leading to low success rates or missed opportuni- ties. Recognizing that hydrogen bonds (HBs) play a central role in DES formation, we aim to identify HB features that distinguish DES from non-DES systems and use them to develop machine learning (ML) models to discover new DES systems. We first analyze the …

Mathematical Modeling Of Coupled Heat And Mass Transfer In Metal-Hydride Hydrogen Storage Systems, Muhammad Hasnain

College of Graduate Studies: Theses & Dissertations

As a promising clean energy carrier hydrogen has recently gained significant interest, but its efficient and safe storage is a major challenge. Compared to the gaseous state and liquid state, metal hydrides (MH) offer a potentially more effective storage approach for hydrogen. However, the main challenge in this approach is the low thermal conductivity of the MH bed that leads to low heat transfer and ultimately to higher charging and discharging times. The purpose of this work is to develop an in-house comprehensive heat and mass transfer model for hydrogen sorption in MH reactors to simulate the dynamic behavior of …

Change Of Metal Oxidation State At High Temperature, Impact Of Temperature And Reactive Gases, Yegor Nikitin

Dissertations and Theses

The fundamental understanding of gas-solid reactions enables a wide range of applications to be developed and improved. Specifically, the use of metal-based materials is critical to ensuring robust, safe, and long-term operations. For example, in power systems where boilers are used to generate steam for heat or electricity generation the use of stainless metal alloys is critical to allow high quality steam to be produced in a very harsh environment. Alternatively, in catalysis, the use of metal doped heterogeneous catalysts are essential in achieving selectivity and conversion performance for chemical synthesis to emissions abatement. Typically, these metal alloys must withstand …

Hydrodynamics Of Drops And Particles Driven By Marangoni And Diffusiophoretic Forces, Subramaniam Chembai Ganesh

Dissertations and Theses

This study investigates the hydrodynamics of particles and drops driven by forces generated by an asymmetrical physical and chemical surrounding environment. In the first part, a novel colloidal motor design driven by surface tension forces is proposed, utilizing an active Janus particle encapsulated in an immiscible liquid drop to form a compound drop/particle. Marangoni forces induced by asymmetric solute adsorption at the liquid-liquid interface of the drop propels the compound system. The propulsion speeds of the motor are analyzed for various relative sizes and configurations of the Janus particle and the encapsulating drop and the effects of varying the transport …

Lessons Learned From Laboratory Study And Field Application Of Re-Crosslinkable Preformed Particle Gels Rppg For Conformance Control In Mature Oilfields With Conduits/Fractures/Fracture-Like Channels, Baojun Bai, Thomas P. Schuman, David Smith, Tao Song

Geosciences and Geological and Petroleum Engineering Faculty Research & Creative Works

This Paper Surveys the Role of Re-Crosslink able Preformed Particle Gels (RPPG) in Addressing Conformance Challenges within Mature Oilfields. Despite Widespread Preformed Particle Gel (PPG) Application in 15,000+ Wells, their Limitations in Sealing Fractures and Conduits Prevalent in Mature Reservoirs Have Driven the Development of RPPG Formulations. Synthesized in Various Sizes from Micrometer to Millimeter Levels, These Environmentally Friendly RPPGs Are Tailored for Diverse Reservoir Conditions. Findings Showcase the Successful Laboratory-Scale Creation and Upscaling of RPPG Products, Offering Adaptability to Temperatures from 20 to 175°C, Customizable Sizes, Swelling Ratios (5 to 40 Times), and Re-Crosslinking Times Spanning Minutes to Days. …

Would Self-Supported Fracture Contribute To The Hydrocarbon Production In Shale Reservoir Besides Proppant-Supported Fracture, Y. Sun, G. Li, S. Zeng, J. Wu, J. Liu, M. Xu, C. Dai, Baojun Bai

Geosciences and Geological and Petroleum Engineering Faculty Research & Creative Works

During hydraulic fracturing in deep shale gas reservoirs, it is difficult to pump proppants long distances, and self-supported fractures are formed at the far and upper ends of the fractures. The self-supported fracture could hold the fracture space by its surface structure again fracture closure. However, it faces various aspects of impairment during shale gas reservoir development, which affect its conductivity. Among the impairment, long-term production results in a decline of bottom hole pressure, which will compact the fracture space, and self-supported fractures without proppant are more sensitive than those with proppant. In this paper, we conducted a series of …

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 …

Impacts Of Key Degradation Byproducts On Amine Scrubbing For Post-Combustion Carbon Capture, Thomas Jorgensen

Theses and Dissertations--Chemistry

The increasing atmospheric CO₂ concentration causes significant concern about global warming and its environmental impact. Industrial sectors, including power generation, transportation, and production factories, contribute most of the anthropogenic sources of CO₂ emissions. Researchers search for methods to mitigate these CO₂ emissions without compromising the benefits of industrial processes, including CO₂ capture, utilization, and sequestration (CCUS). Post-combustion carbon capture (PCCC) by amine scrubbing is the most technology ready CCUS, with various pilot-scale projects worldwide showing small-scale to fully operational plants. While researchers have made significant progress in amine scrubbing, they strive to improve the efficiency and …

Effects Of Electron Beam Irradiation On Crmnv And Crmntiv High Entropy Alloys: Nano-Mechanical, Structural, And Thermodynamic Perspectives, N. A. Sultana, Y. S. Mohammed, S. J. Pendleton, J. Vennekate, G. Ciovati, X. Li, H. Baumgart, A. A. Elmustafa

Mechanical & Aerospace Engineering Faculty Publications

Beam exit windows are crucial components of any particle accelerator as they provide an interface between the beamline vacuum and target material at atmospheric media. For high beam power machines, special materials and designs are required to withstand high radiation and mechanical loads, while minimizing energy loss during transition and maximizing window lifetime. This research investigates the impact of electron beam exposure to bulk CrMnV and CrMnTiV high entropy alloys (HEAs) with the primary goal of identifying suitable candidate materials for the design of robust and durable exit window settings. The selection criteria include intrinsic characteristics, power dissipation, and mechanical …

Descriptive Statistical Analysis Of Experimental Data For Wettability Alteration With Smart Water Flooding In Carbonate Reservoirs, Muhammad Ali Buriro, Mingzhen Wei, Baojun Bai, Ya Yao

Geosciences and Geological and Petroleum Engineering Faculty Research & Creative Works

Smart water flooding is a promising eco-friendly method for enhancing oil recovery in carbonate reservoirs. the optimal salinity and ionic composition of the injected water play a critical role in the success of this method. This study advances the field by employing machine learning and data analytics to streamline the determination of these critical parameters, which are traditionally reliant on time-intensive laboratory work. the primary objectives are to utilize data analytics to examine how smart water flooding influences wettability modification, identify key parameter ranges that notably alter the contact angle, and formulate guidelines and screening criteria for successful lab design. …

Triphlapan: Predicting Hla Molecules Binding Peptides Based On Triple Coding Matrix And Transfer Learning, Meng Wang, Chuqi Lei, Jianxin Wang, Yaohang Li, Min Li

Computer Science Faculty Publications

Human leukocyte antigen (HLA) recognizes foreign threats and triggers immune responses by presenting peptides to T cells. Computationally modeling the binding patterns between peptide and HLA is very important for the development of tumor vaccines. However, it is still a big challenge to accurately predict HLA molecules binding peptides. In this paper, we develop a new model TripHLApan for predicting HLA molecules binding peptides by integrating triple coding matrix, BiGRU + Attention models, and transfer learning strategy. We have found the main interaction site regions between HLA molecules and peptides, as well as the correlation between HLA encoding and binding …

Numerical Modeling Of Thermal Runaway In Lithium-Ion Batteries Using Decomposition Kinetics And Inter-Cell Contact Resistance, Shehzad Khan

College of Graduate Studies: Theses & Dissertations

Lithium-ion batteries (LIBs) are central in numerous high-demand applications due to their high energy density and prolonged cycle life. Despite these advantages, their susceptibility to thermal runaway (TR) poses a significant safety risk, with the potential for catastrophic failures. This study focuses on the thermal behavior of prismatic lithium-ion cells, using a finite volume-based partial differential equation (PDE) solver developed in MATLAB and JULIA to model TR behavior. This solver accurately simulates transient behaviors, convection, diffusion, and source terms across various coordinate systems. By engaging in a series of increasing complex case studies, this research aims to identify the critical …

Parametrization Of Fluid Models For Electrical Breakdown Of Nitrogen At Atmospheric Pressure, Shirshak K. Dhali

Electrical & Computer Engineering Faculty Publications

In the transient phase of an atmospheric pressure discharge, the avalanche turns into a streamer discharge with time. Hydrodynamic fluid models are frequently used to describe the formation and propagation of streamers, where charge particle transport is dominated by the creation of space charge. The required electron transport data and rate coefficients for the fluid model are parameterized using the local mean energy approximation (LMEA) and the local field approximation (LFA). In atmospheric pressure applications, the excited species produced in the electrical discharge determine the subsequent conversion chemistry. We performed the fluid model simulation of streamers in nitrogen gas at …

Determination Of Spore Viability In Concrete Across Several Factors Using Most Probable Number, Samuel Boyer

Williams Honors College, Honors Research Projects

To determine the lowest concentration of spore added to polyurethane-cement composite (PUCCO) particles that can still germinate after curing in concrete. This research project is a small addition to the larger research project being undertaken by Mirza Mohammed Rashiduzzaman for his Masters. The larger project involves the use of fungal spores added in concrete to act as a self-healing component when cracks form in the concrete structure over time. These spores are suspended in a protective oil and loaded into small, hardened sponge-like PUCCO cubes to act as growth points when water and air can reach the PUCCO in the …

Lead-Free Perovskite/Metal Oxide Heterojunction Photocatalyst For Sustainable Toluene Oxidation, Zakarya Hazaea

Chulalongkorn University Theses and Dissertations (Chula ETD)

An important field of study is the ecologically benign synthesis of useful compounds such as benzaldehyde and benzyl alcohol from the organic contaminant toluene. Lead-free halide perovskites are excellent options for photocatalysis due to their exceptional photoelectric properties. Nonetheless, they have notable challenges, such as fast charge recombination and ineffective charge separation. In this work, we present a simple anti-solvent technique to create a heterojunction between lead-free halide perovskite Cs2AgBiBr6 (CABB) with Cu2O and Cu-Cu2O. This combination facilitates the photocatalytic activation of C(sp3)−H bonds, which in turn increases the oxidation of toluene. The Cu2O and Cu-Cu2O creating a Z-scheme heterojunction …

Reducing Food Scarcity: The Benefits Of Urban Farming, S.A. Claudell, Emilio Mejia

Journal of Nonprofit Innovation

Urban farming can enhance the lives of communities and help reduce food scarcity. This paper presents a conceptual prototype of an efficient urban farming community that can be scaled for a single apartment building or an entire community across all global geoeconomics regions, including densely populated cities and rural, developing towns and communities. When deployed in coordination with smart crop choices, local farm support, and efficient transportation then the result isn’t just sustainability, but also increasing fresh produce accessibility, optimizing nutritional value, eliminating the use of ‘forever chemicals’, reducing transportation costs, and fostering global environmental benefits.

Imagine Doris, who is …

An In-Situ Raman Spectroscopic Study On The Interfacial Process Of Carbonate-Based Electrolyte On Nanostructured Silver Electrode, Yu Gu, Yuan-Fei Hu, Wei-Wei Wang, En-Ming You, Shuai Tang, Jian-Jia Su, Jun Yi, Jia-Wei Yan, Zhong-Qun Tian, Bing-Wei Mao

Journal of Electrochemistry

The solid-electrolyte interphase (SEI) plays a key role in anodes for rechargeable lithium-based battery technologies. However, a thorough understanding in the mechanisms of SEI formation and evolution remains a major challenge, hindering the rapid development and wide applications of Li-based batteries. Here, we devise a borrowing surface-enhanced Raman scattering (SERS) activity strategy by utilizing a size optimized Ag nanosubstrate to in-situ monitor the formation and evolution of SEI, as well as its structure and chemistry in an ethylene carbonate-based electrolyte. To ensure a reliable in-situ SERS investigation, we designed a strict air-tight Raman cell with a three-electrode configuration. Based on …

Electrochemical Performance Of Porous Ceramic Supported Tubular Solid Oxide Electrolysis Cell, Heng-Ji Wang, Wen-Guo Chen, Zhou-Yi Quan, Kai Zhao, Yi-Fei Sun, Min Chen, Ogenko Volodymyr

Journal of Electrochemistry

Solid oxide electrolysis cell (SOEC) is an efficient and clean energy conversion technology that can utilize electricity obtained from renewable resources, such as solar, wind, and geothermal energy to electrolyze water and produce hydrogen. The conversion of abundant intermittent energy to hydrogen energy would facilitate the efficient utilization of energy resources. SOEC is an all-ceramic electrochemical cell that operates in the intermediate to high temperature range of 500–750 ℃. Compared with traditional low temperature electrolysis technology (e.g., alkaline or proton exchange membrane cells operating at ~100 ℃), the high-temperature SOEC can increase the electrolysis efficiency from 80% to ~100%, providing …

Combined Risk Based Inspection And Fault Tree Analysis For Repetitive 3-Phase Line Piping Leakage At West Java Offshore Topside Facility, Dona Yuliati, Akhmad Herman Yuwono, D. Rizal Asral, Donanta Dhaneswara

Journal of Materials Exploration and Findings

Hydrocarbon releases might result in serious consequences in various aspects. In addition to the contribution to environmental pollution, repetitive leakages need high repair costs. This study aim is to minimize potential repetitive leakage for other typical 3-phase piping systems. We conducted the risk assessment by adopting Risk Based Inspection (RBI) API 581 to identify risk level, calculating piping lifetime, recommended inspection plan and mitigations. The most relevant root causes can be obtained through quantitative Fault Tree Analysis (FTA). Observation and investigation was taken from eight 3-phase piping systems that experienced repetitive leakages. It has been found that the risk level …

Nitrogen Gas Quenching Pressure Effect On Bs S155 Alloy Steel In Vacuum Furnace, Agus Mulyadi Hasanudin, Eddy Sumarno Siradj

Journal of Materials Exploration and Findings

The production of metal and alloy products requires the use of heat treatment, when during the heat treatment process, quenching is a crucial step. The quenching medium can be anything from water, a salt bath, oil, air and gas. In a vacuum furnace, pressurized gas, most frequently nitrogen (N₂) gas, serves as one of the quenching mediums. One of the drawbacks of the quenching process is the distortion and dimensional change of the parts. This paper aims to investigate the influence of nitrogen gas quenching pressure on the distortion and dimensional change of aerospace actuator gear planet parts …