Chemical Engineering Commons^™

Current Research Progress On Electrode Materials For All-Vanadium Redox Flow Batteries, Wen-Qi Wang, Jie Jin, Li-Min Wang, Xin-Yue Liu, Tao Cheng, Yong Hou, Han Xue, Zhi-Yu Wang, Bo Liu, Jia-Bao Liu, Xu-Bin Lu

Journal of Electrochemistry

The redox active species in all-vanadium redox flow batteries (VRFBs) reside in the electrolyte, while the heterogeneous reactions occur on the electrode surface; the electrode is therefore the decisive platform for dynamic adsorption, electron transfer, and ion conversion, especially for the VO²⁺/VO₂⁺ and V²⁺/V³⁺ couples. One of the major challenges for VRFBs is the slow charge transfer in VO²⁺/VO₂⁺ and V²⁺/V³⁺ reactions, mainly caused by poor catalytic performance of electrodes and weak adhesion of catalysts to electrodes. This review focuses on the key challenges and recent …

Triphenylmethane-Derived Levelers For High-Speed Redistribution Layer Copper Electroplating Of Tailored Surface Morphologies, Zi-Hao Song, Wei-Bin Wang, Xiao-Hui Liu, Xiao-Min Han, Yi Zhou, Rui Huang, Yan-Xia Jiang, Zhe Li, Xiao-Wei Liu, Mei-Ling Xiao, Hong-Gang Liao, Wei-Lin Xu, Rong Sun

Journal of Electrochemistry

Redistribution Layer (RDL), composed of layered dielectrics and electroplated copper materials, is a basic structure to rearrange numerous I/O pads on the chip surface in wafer-level advanced packaging. As the key chemicals in electrolyte baths, electroplating additives have undergone continuous development to meet the industrial needs for high-speed and fine-line/fine-pitch applications. Meanwhile, the intricate relationships between additive chemical structures and electroplated copper properties are yet to be well understood. In this work, a pair of triphenylmethane-based dye molecules, i.e., gentian violet (GV) and methyl green (MG), was comparatively investigated as levelers for high-speed RDL copper electroplating. Compared to GV, significantly …

Control Of Pore Nucleation And Rearrangement Kinetics During Aluminium Anodizing In Phosphoric Acid Electrolyte, Ilya V. Roslyakov, Nikita A. Shirin, Dmitry M. Tsymbarenko, Sergei N. Pavlov, Sergey E. Kushnir, Nikolay V. Lyskov, Kirill S. Napolskii

Journal of Electrochemistry

Anodic aluminium oxide (AAO) porous films with an interpore distance of several hundred nanometers are of great interest due to their unique interaction with visible and near-infrared light, and high thermal stability up to 1500 °C. These porous films are prepared by aluminium anodizing at high voltages in weak acids, leading to a slow kinetics of initial stages of porous structure formation. Here, we propose an approach to accelerate AAO formation in electrolytes based on weak acids such as phosphoric acid. Aluminium foils, pre-patterned using first anodizing under different conditions and subsequent selective dissolution of a sacrificial AAO layer, were …

An Electrochemiluminescence-Based Arsenic (Iii) Sensor Using Luminol On Screen-Printed Gold Electrodes, Harmesa Harmesa, Isnaini Rahmawati, Andrea Fiorani, Yasuaki Einaga, Eny Kusrini, A’An Johan Wahyudi, Asep Saefumillah, Tribidasari A Ivandini

Journal of Electrochemistry

Electrochemiluminescence (ECL) of luminol has been studied on a screen-printed gold electrode for a simple and sensitive detection of arsenic ions (As(III)). Cyclic voltammetry (CV) was applied as the proposed technique to study luminol’s electrochemical behavior and to evaluate the arsenic’s effect in the ECL system, while hydrogen peroxide (H₂O₂) served as a co-reactant to enhance luminol’s light emission under alkaline conditions. To achieve optimal electrode performance, key parameters including pH, scan rate, and the concentrations of H₂O₂ and luminol were carefully optimized. The presence of As(III) induced a quenching effect on the …

Assessing The Geomechanical Modelling Of Underground Reservoir For Co₂ Storage Trapping Mechanisms, Bonavian Hasiholan, Mohammed Ali Farea, Elhassan Mostafa Abdallah, Sami Abdelrahman M. Yagoub, Yasir Mukhtar

Mathematical Modelling and Numerical Simulation with Applications

Effective carbon dioxide (CO₂) storage is essential for mitigating climate change amid increasing global greenhouse gas emissions. This study investigates the influence of geomechanics on CO₂ storage performance within carbon capture and storage (CCS), focusing on structural, residual, and solubility trapping mechanisms using a fully coupled modeling framework. Two numerical models, with and without geomechanical effects, are developed to evaluate impacts on reservoir behavior, CO₂ migration, and trapping efficiency. Each mechanism is analyzed separately and within an integrated framework to assess their combined contributions. Results indicate that geomechanical coupling increases reservoir pressure, reduces CO₂ flow velocity, enhances migration control, and …

Hybrid Data-Driven Cement-Stabilized Soil Design: An Integration Of Machine Learning, Multi-Objective Optimization, And Life Cycle Assessment, Chikezie Chimere Onyekwena, Yunli Li, Ikenna J. Okeke, Ubani Obinna Uzodimma, Monday Uchenna Okoronkwo, Wenping Wu

Chemical and Biochemical Engineering Faculty Research & Creative Works

Soil stabilization is crucial in geotechnical engineering, yet conventional methods are often time-consuming, resource-intensive, and environmentally unsustainable. Despite growing interest in Machine Learning (ML) and optimization tools for mix design, few studies integrate these methods with decision-making techniques and environmental assessment to support practical implementation. This study proposes a hybrid data-driven framework for predicting strength, optimizing mix compositions, and evaluating environmental impacts via life cycle assessment of cement-stabilized soft soils. Six ML models were evaluated, and the top-performing eXtreme Gradient Boosting (XGB) model was further improved using the Grey Wolf Optimizer (GWO). The optimized XGB-GWO model, integrated with a polynomial …

Performance And Mechanistic Insights Into Cement Systems Modified With Wastewater-Recovered Struvite, Ugochukwu Ewuzie, Rupack R. Halder, Abdulkareem O. Yusuf, Abiodun A. Saka, Godwin I. Ogbuehi, Titus C. Egbosiuba, Damilola A. Daramola, Monday Uchenna Okoronkwo

Chemical and Biochemical Engineering Faculty Research & Creative Works

Struvite, the stable hydration product and primary strength phase in magnesium ammonium phosphate cement (MAPC), derived from wastewater treatment, has recently been utilized as a sustainable additive to Portland cement (PC). However, its impacts on cement hydration kinetics, pore refinement, rheology, and the mechanisms underlying these processes have not been comprehensively studied. This study developed Portland cement-struvite (PCS) systems by replacing PC with 3–20 % struvite (ST wt.%: PCS3–PCS20) and evaluated these processes using isothermal calorimetry, 3D micro-computed tomography (μXCT), time-dependent rheometry, X-ray diffraction (XRD), and Fourier-transform infrared spectroscopy (FTIR), and the Krstulović-Dabić (K-D) model. The FTIR/XRD confirmed the coexistence …

Development Status And Existing Problems Of Ion-Solvation Membranes For Electrolysis Of Water, Zheng-Yuan Zhou, Yu-Tao Sun, Zheng-Bang Liu, Chuan-Zheng Wang, Yong-Nan Zhou, Xi Luo, Tian-Chi Zhou, Jin-Li Qiao

Journal of Electrochemistry

Ion-solvaing membranes (ISMs) have received extensive attention in recent years as a key component in electrochemical energy conversion and storage devices. This article provides an overview of structural composition, performance advantages, research progress, ion conduction mechanism and existing issues of ISMs, primarily classifying them according to the matrix structure. A detailed analysis of performance enhancement methods, key performance indicators of ISMs and performance influencing factors is also presented. The article contributes to further optimizing the design and application of ion-solvation membranes, providing theoretical support for the development of fields such as hydrogen production through electrolysis of water and electrochemical energy …

Iron-Involved Orr Electrocatalysts Under The Lens Of In-Situ/Operando Mössbauer Spectroscopy, Sumbal Farid, Jun-Hu Wang

Journal of Electrochemistry

Exploring cost-effective and efficient catalysts for oxygen reduction reaction (ORR) poses a significant challenge, especially in the pursuit of alternatives to precious metals like platinum. Significant advancements have driven electrochemists to develop efficient ORR catalysts using abundant materials, particularly iron (Fe)-based, known for their exceptional performance in ORR. While the crucial function of Fe in boosting ORR catalytic activity is recognized, the connection between material attributes and catalytic performance remains enigmatic. Understanding the dynamic processes involved in oxygen electrocatalysis is paramount for designing precious-metals-free ORR electrocatalysts. Mössbauer spectroscopy stands out as a powerful technique for deciphering the structural characteristics of …

The Ntp Anode For Aqueous Sodium Ion Batteries: Recent Advances And Future Perspectives, Ming-Li Wang, Xue-Ying Su, Zheng-Xiang Shan, Shu-Zhe Yang, Heng-Rui Guo, Hao Luo, Dong-Liang Chao

Journal of Electrochemistry

Aqueous sodium-ion batteries (ASIBs) have attracted great attention in aqueous batteries due to their merit of high safety. However, the constrained work potential and insufficient chemical stability of anode materials in aqueous electrolytes hinder the large-scale application of ASIBs. Sodium titanium phosphate, NaTi₂(PO₄)₃ (NTP), is considered one of the most promising anode materials for ASIBs due to its excellent electrochemical performance and tunable structure. Recently, great achievements have been made in the development of NTP, however, a comprehensive review of existing studies is still lacking. This article firstly introduces the basic properties of NTP and …

Carbon Supported Octahedral Ptni Nanoparticles (Oct-Ptni/C) As A Cathode Catalyst For Proton Exchange Membrane Fuel Cells (Pemfcs) With Improved Activity And Durability, Zi-Wei Feng, Hai-Zhong Chen, Xiao Duan, Ling Tang, Yun-Kun Zhao, Long Huang

Journal of Electrochemistry

Proton exchange membrane fuel cells (PEMFCs) are considered as a promising renewable power source. However, the massive commercial application of PEMFCs has been greatly hindered by their high expense and less-satisfied performance mainly due to the sluggish oxygen reduction reaction (ORR) kinetics even on state-of-the-art Pt catalyst. Octahedral PtNi nanoparticles (oct-PtNi NPs) with excellent ORR activity in a half-cell have been widely studied, while their performance in membrane electrode assembly (MEA) has much less reported. Herein, we investigated the MEA performance using the carbon supported oct-PtNi NPs (oct-PtNi/C) as the cathode catalyst. Under the mild acid washing condition, the surface …

Applications For The Quasi-Atomic Orbital And Constrained Density Functional Theory Methods On Catalytic Reactions, Alvaro David Loaiza Orduz

LSU Doctoral Dissertations

Selective activation of C–O, C–H, and C–C bonds underpins biomass upgrading, alkane functionalization, and CO₂ conversion. Despite their importance, the electronic factors governing catalytic performance remain incompletely understood, and many industrial processes still rely on empirical trends or material-specific observations. This dissertation addresses this gap by applying density functional theory (DFT), thermodynamic decomposition, and electronic-structure analysis to identify unifying principles of reactivity across transition-metal phosphides, vanadate oxides, copper-based electrocatalysts, and mixed IrO₂–RuO₂ layers. This work examines how charge transfer, orbital localization, and ligand-induced perturbations control reaction pathways in diverse catalytic systems. C–O bond scission in 2-methyltetrahydrofuran (MTHF) and methanol was …

Continuous Sorption Of Ionic Dyes Onto Nanoporous Faujasite Zeolite And The Regeneration Of The Adsorbent, Frederick O. Oshomogho, Miracle Aisosa Omorogieva

BAU Journal - Science and Technology

This study evaluates the efficiency of synthesized faujasite zeolite in the continuous removal of methylene blue from water and tests the reusability of the regenerated adsorbent. Faujasite Zeolite was synthesized from locally available aluminosilicate clay in Edo State using standard methods documented in the literature. XRF analysis affirmed the elemental composition, showing high levels of silica and alumina, which increased its adsorption capacity. SEM images depicted a crystal-clear structure with an octahedral shape and visible micro-pores on the surface. TGA showed effective thermal stability below 300 ºC, with a 10% weight loss between 28.59 ºC and 300 ºC. BET analysis …

Deep Learning-Based Co-Current Upward Gas-Liquid Two-Phase Flow Regime Identification In An Annular Conduit, Joshua Robert Macomber

Graduate Theses, Dissertations, and Problem Reports (ETD)

Flow regime identification in co-current upward gas-liquid flow through annular conduits remains a significant challenge in petroleum engineering, with major safety and operational implications. It is also important across industries involving the transport of multiphase fluids. Misidentifying flow regimes can introduce major operational risk, yet regime boundaries in annular gas-liquid flow are often visually complex and context dependent.

The objective of this study was to evaluate the utility of convolutional neural network (CNN) classifiers for flow regime identification. The CNN was trained using annular flow image dataset published by Texas A&M University. The dataset consists of approximately 947 RGB images …

Computational Study Of Rotating Detonation Combustors, Aditya Balasubramaniam

Mechanical and Aerospace Engineering Theses

Rotating detonation combustors (RDCs) are pressure-gain combustion devices that sustain one or more continuously rotating detonation waves, offering potential thermodynamic and performance advantages over conventional deflagration-based systems. Their behavior depends strongly on combustor geometry and operating conditions. Understanding these effects is therefore essential for the design and optimization of practical RDCs. Accordingly, this thesis numerically investigates annular RDCs with two primary objectives: (1) to evaluate the effects of propellant mass flux and (2) to assess the influence of annular width on detonation-wave dynamics and combustor performance.

A finite-volume framework is used to solve the compressible reactive Euler equations with hydrogen–air …

Feasibility Of Upcycling Spent Lithium-Ion Battery To Carbon Dioxide Capture Adsorbent, Chimezie Frank Onwudinjo

Master’s Theses

This study investigates the feasibility of repurposing spent lithium-ion battery (SLIB) to lithium orthosilicate (Li₄SiO₄), a high temperature carbon dioxide sorbent. Two synthesis pathways including conventional acid-leaching method (Scenario 1) and a pyrolysis-based route (Scenario 2) were explored. Additionally, techno-economic analysis (TEA) and lifecycle assessment (LCA) of the two processes were also performed. Different analytical characterization techniques were performed to understand the material properties of Li₄SiO₄ including surface area, crystallinity, morphology and thermal stability. CO₂ capture performance of the synthesized Li₄SiO₄ was tested in a thermogravimetric analyzer (TGA) using …

Novel Methods For Environmental Fluoride Measurement, Cable Warren

Chemistry & Biochemistry Dissertations

Fluoride analysis has been an important focus of analytical analysis for many years and will continue to be so going forward. Today, fluorinated compounds, specifically per/polyfluoroalkyl substances (PFAS), better known as “forever chemicals” have captured the moment and are the subject of vast research and regulation. Under this context, I have researched new methods of fluoride separation and concentration in complex media as well as a novel method of PFAS destruction and total organic fluorine analysis for screening of PFAS in aqueous samples. Through research and work on micro-scale detection methods, an understanding of the state of the art and …

Deep Learning Approaches For Voltammetric Analysis Of Coffee, Ryan Koes

Honors Theses

This thesis investigates deep learning approaches for voltammetric analysis of brewed coffee using a low-cost electrochemical system and screen-printed electrodes (SPEs). Traditional analytical methods, such as high-performance liquid chromatography (HPLC) and gas chromatography-mass spectrometry (GC-MS), provide precise quantification of key compounds but require expensive instrumentation and specialized expertise, limiting accessibility. While SPEs offer a more accessible alternative, they yielded poor results with traditional processing; however, when combined with a neural network, the system proved more effective. In experiments with 132 coffee samples, mean errors for caffeine, CGA, and TDS predictions were 52.98 ppm, 70.48 ppm, and 0.08%, respectively. These findings …

Dielectrophoretic Biomarkers For Cancer Detection And Cell Analysis: Integrating Microfluidics And Ai, Raphael Olumide Oladokun

Graduate Theses, Dissertations, and Problem Reports (ETD)

Pancreatic ductal adenocarcinoma (PDAC) carries a five-year survival rate of 13%, driven largely by late-stage diagnosis and the absence of sensitive noninvasive screening tools. Current diagnostic methods lack the sensitivity to detect disease-associated systemic changes at early and precancerous stages, representing a critical clinical gap. This dissertation addresses the central hypothesis that PDAC and its pathological subtypes induce measurable, disease-associated electrophysiological changes in circulating PBMCs that can serve as correlative liquid-biopsy biomarkers. To test this hypothesis, this work asks: can dielectrophoresis (DEP), impedance and zeta potential analysis with AI-assisted classification distinguish benign pancreatic conditions (non-malignant control), precancerous lesions (primarily IPMNs), …

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 …

De Novo Protein Binding To Zinc Oxide Through Biomineralization Pathways, Jean-Mark A. Francis

Theses and Dissertations

De novo proteins are structurally distinct from proteins found in nature and thus capable of having their amino acid sequence modified to accomplish tasks such as increasing protein-nanoparticle binding without unfolding or decomposing. Zinc Oxide nanoparticles are functionally distinct from their bulk counterparts and are widely used as semiconductors in a variety of fields such as medicine and agriculture. With demand for these nanoparticles increasing, environmentally sustainable methods of Zinc Oxide nanoparticle synthesis are being investigated as an eco-friendly alternative to currently utilized but environmentally hazardous chemical and physical techniques. This research investigates the binding characteristics between Zinc Oxide nanoparticles …

Evaluation Of Chromium-Crosslinked Amps-Hpam Copolymer Gels: Effects Of Key Parameters On Gelation Time And Strength, Maryam Sharifi Paroushi, Baojun Bai, Thomas P. Schuman, Yin Zhang, Mingzhen Wei

Geosciences and Geological and Petroleum Engineering Faculty Research & Creative Works

Controlling CO₂ channeling in heterogeneous reservoirs remains a major challenge for both enhanced oil recovery (EOR) and secure geological storage. AMPS-HPAM copolymers exhibit high-temperature resistance and brine tolerance compared with conventional HPAM gels, making them well suited for the harsh environments associated with CO₂ injection. Chromium-based crosslinkers (CrAc and CrCl₃) were investigated because sulfonic acid groups in AMPS can coordinate with trivalent chromium ions, enabling dual ionic crosslinking and the formation of a robust gel network. While organic crosslinked AMPS-HPAM gels have been widely studied, the behavior of chromium-crosslinked AMPS-containing systems, particularly their gelation kinetics under …

Effect Of Ionic Strength On Gelation Time And Strength Of Amps-Based Polymer Gels, Maryam Sharifi Paroushi, Xuyang Tian, Baojun Bai, Thomas P. Schuman, Yin Zhang, Mingzhen Wei

Geosciences and Geological and Petroleum Engineering Faculty Research & Creative Works

Polymer gel treatment has been widely applied for improving sweep efficiency and controlling excessive water and gas production. Their performance depends on gelation time and final gel strength. In most studies, brine salinity is used to describe the effect of formation water on gel behavior. However, changing salinity also changes ionic strength and ion composition at the same time. Because of this coupling, it is difficult to identify the mechanisms controlling gelation, which has led to inconsistent trends in the literature. Increasing salinity has been reported to either slow or accelerate gelation and to weaken or strengthen gels depending on …

Utilizing Coal For Mesophase Pitch-Based Carbon Fiber Production: Precursors, Processes, And Progress, Christina M. Thompson

Theses and Dissertations--Chemistry

Graphitic materials possess unique properties due to the unique combination of layered crystalline structure and carbon’s low atomic weight. High performance carbon fiber is one such example, displaying exceptional strength-to-weight ratios, stiffness, and thermal and chemical resistance. These properties render high performance carbon fiber a critical structural reinforcement material in the manufacture of composites across various industries, such as for automotive and aerospace applications. However, balancing fiber performance with precursor and processing costs remains a challenge. As alternative carbonaceous feedstocks are explored, coal has gained interest for utilization in graphitic products as a relatively abundant and low-cost source of aromatic …

Nanostructured Cathode Catalysts For Aem Electrolysis: From Catalyst Design To Degradation And Hydrogen Dynamics, Yamini Kumaran

Electronic Theses & Dissertations (2024 - present)

Anion exchange membrane water electrolysis (AEMWE) presents a promising pathway toward cost-effective and sustainable hydrogen production by integrating the chemical robustness of alkaline systems with the compact, zero-gap design of proton exchange membrane electrolyzers. However, the widespread implementation of AEMWE is limited by the availability of highly active and durable platinum-group-metal (PGM)-free catalysts and by an incomplete understanding of their degradation behavior under realistic operating conditions.

This dissertation focuses on the development, characterization, and mechanistic investigation of nanostructured MoNi₄–MoO₂-based electrodes for efficient and stable hydrogen generation under alkaline and membrane-integrated environments. MoNi₄–MoO₂ nanorods …

Evaluation Of A Novel Re-Crosslinkable Preformed Particle Gel For Conformance Control In Ultra-High Temperature Reservoirs, Yanbo Liu, Tao Song, Caleb Kwasi Darko, Thomas P. Schuman, Mingzhen Wei, Baojun Bai

Chemistry Faculty Research & Creative Works

Preferential fluid flow remains a major challenge in subsurface energy production and gas storage operations, resulting in excessive water production in mature oil fields, reduced heat extraction in geothermal reservoirs, and low sweep and storage efficiency in CO₂-EOR projects. Polymer gels are widely used to mitigate high-permeability channels; however, conventional systems exhibit limited plugging efficiency and short lifetimes in ultra-high-temperature reservoirs due to poor thermal stability. This study presents a novel ultra-high-temperature-resistant preformed particle gel (UHT-PPG) developed for conformance control in reservoirs with temperatures of 150–275 °C and severe super-K or channeling problems. The material was evaluated in …

Re-Crosslinkable Hyper-Branched Polymer Gels Based On A Transamidation Reaction, Tao Song, Baojun Bai, Thomas P. Schuman

Patents

The present invention generally relates to the field of conformance control in oil fields, particularly to a re-crosslinkable preformed particle gel system, and composition thereof. The composition of the re-crosslinkable preformed particle gel system contains monomers, crosslinkers, a polymer matrix, and additives. Components in the composition for re-crosslinkable preformed particle gel in the present invention have excellent compatibility with each other, and the obtained gel has excellent long term high-temperature resistance property. Different from prior products, in the recrosslinkable preformed particle gel compositions according to embodiments of the present invention, the components that are used to re-crosslink the particle gels …

Improving Modeling Of Corrosion Products In The Primary Circuit Of Light Water Reactors Through The Experimental Determination Of Crud Characteristics, Sri Saravana Konganapuram Narasimma Bharathi

Electronic Theses & Dissertations (2024 - present)

High-temperature water flowing through the coolant circuits in pressurized water reactors (PWRs) creates a harsh environment, deteriorating these materials. This corrosion results in the formation of oxide layer(s) primarily composed of nickel ferrites, iron oxides, nickel oxides, and other nickel-iron-chrome spinel oxides. Being exposed to fluid with high flow rates and pressure, these oxide layers can be eroded, resulting in particulate fouling due to the release of corrosion products (Chalk River Unidentified Deposits, CRUD) into the coolant circuit. When CRUD subsequently deposits on fuel surfaces, it negatively affects the fuel performance (heat transfer and fuel failure); in addition, the particles …

Solubility And Dissolution Mechanism Of Novel Multi-Ester Headgroup Surfactants In Supercritical Co2, Ning Xu, Yan Ling Wang, Baojun Bai, Shi Zhang Cui, Yu Zhang, Wen Jing Shi, Zhao Nian Zhang, Wen Hui Ding, Pei Xu Ma, Zan Gao

Geosciences and Geological and Petroleum Engineering Faculty Research & Creative Works

To address the limited solubility and applicability of conventional hydrocarbon surfactants in supercritical CO₂, a series of multi-ester headgroup surfactants were designed and synthesized by leveraging the CO₂-philic properties of ester groups. The molecular structures were characterized using Fourier transform infrared (FT-IR) spectroscopy and ¹H NMR. A custom-designed laser-based apparatus was developed to quantify surfactant solubility and systematically investigate phase behavior in CO2. Molecular dynamics (MD) simulations were employed to elucidate structure–solubility relationships across multiple scales, including solubility parameters, interaction energies, radial distribution functions (RDFs), and free volume fractions. Results indicate that, at 323.15 K, …

First-Principles Insights Into Electronic And Magnetic Structure At Hybrid Interfaces And Low-Dimensional Materials And Reaction On Surfaces, Bushra Ashraf

Graduate Studies Theses and Dissertations 2026

Low-dimensional materials and transition metal surfaces/interfaces provide complementary platforms for understanding how dimensionality, symmetry, spin–orbit coupling (SOC), and interfacial charge transfer/hybridization jointly control electronic structure, emergent magnetism, and surface reactivity. Using first-principles modeling with experimental comparisons, this work aims to establish interfacial structure–property relationships across low-dimensional systems.

Strained Pd adlayers on 2H-MoS₂(0001) provide a controlled platform to separate strain-driven exchange from interface-induced quenching in an itinerant d-electron metal. Although expansive strain promotes magnetism in free-standing Pd, strong Pd–MoS₂ hybridization and charge transfer suppress the monolayer moment and leave a narrow thickness window where magnetism re-emerges in …