Automated Workflow For Redox Potentials And Acidity Constants Calculations From Machine Learning Molecular Dynamics,
2024
a State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen 361005, Fujian, China
Automated Workflow For Redox Potentials And Acidity Constants Calculations From Machine Learning Molecular Dynamics, Feng Wang, Jun Cheng
Journal of Electrochemistry
Redox potentials and acidity constants are key properties for evaluating the performance of energy materials. To achieve computational design of new generation of energy materials with higher performances, computing redox potentials and acidity constants with computational chemistry have attracted lots of attention. However, many works are done by using implicit solvation models, which is difficult to be applied to complex solvation environments due to hard parameterization. Recently, ab initio molecular dynamics (AIMD) has been applied to investigate real electrolytes with complex solvation. Furthermore, AIMD based free energy calculation methods have been established to calculate these physical chemical properties accurately. However, …
Measurements Of Rate Constant For Electrode Reactions,
2024
Department of Mechanical and Electrical Engineering, Pen-Tung Sah Institute of Micro-Nano Science and Technology, Xiamen University, Xiamen 361005, Fujian, China
Measurements Of Rate Constant For Electrode Reactions, Lian-Huan Han, Jia-Yao Guo, Miao-Miao Cui
Journal of Electrochemistry
Standard electron-transfer rate constant is one of the intrinsic properties for an electrochemical reaction, which is significant in the study of electrode kinetics. It is a key criterion for one to clarify the mechanism and pathway of a specific electrochemical reaction, and to screening and design the electrocatalysts and battery materials. Herein, we will introduce the measuring methods of rate constant for electrode reactions, including polarization curve, rotating disk electrode, ultramicroelectrode, scanning electrochemical microscopy, electrochemical impedance spectroscopy, current step, potential step and cyclic voltammetry, etc., to provide a guide to investigate electrode kinetics for graduate students and researchers in the …
Mesoporous Re0.5ce0.5o2-X Fluorite Electrocatalysts For The Oxygen Evolution Reaction,
2024
Missouri University of Science and Technology
Mesoporous Re0.5ce0.5o2-X Fluorite Electrocatalysts For The Oxygen Evolution Reaction, Sreya Paladugu, Ibrahim Munkaila Abdullahi, Harish Singh, Sam Spinuzzi, Manashi Nath, Katharine Page
Chemistry Faculty Research & Creative Works
Developing highly active and stable electrocatalysts for the oxygen evolution reaction (OER) is key to improving the efficiency and practical application of various sustainable energy technologies including water electrolysis, CO2 reduction, and metal air batteries. Here, we use evaporation-induced self-assembly (EISA) to synthesize highly porous fluorite nanocatalysts with a high surface area. In this study, we demonstrate that a 50% rare-earth cation substitution for Ce in the CeO2 fluorite lattice improves the OER activity and stability by introducing oxygen vacancies into the host lattice, which results in a decrease in the adsorption energy of the OH* intermediate in …
Screen-Printed Sensors Modified With Nafion And Mesoporous Carbon For Electrochemical Detection Of Lead In Blood,
2024
University of Illinois Chicago
Screen-Printed Sensors Modified With Nafion And Mesoporous Carbon For Electrochemical Detection Of Lead In Blood, Elena Boselli, Zhizhen Wu, Erin N. Haynes, Ian Papautsky
UK CARES Faculty Publications
Lead (Pb) has long been acknowledged as a systemic toxicant, with pronounced health impacts observed even at low exposure levels, particularly in children. Adverse effects include diminished cognitive function, altered behavior, and developmental delays. Consequently, it is imperative to conduct regular monitoring of Blood Lead Levels (BLLs). In this work, we report on an electrochemical sensor based on screen-printed carbon electrode (SPCE) coated with Nafion and mesoporous carbon (MC). The sensor system uses simple sample preparation (acidification and dilution of whole blood), minimal sample volume (a few blood drops, 200 μl), and swift time-to-results (1 h). A limit of quantitation …
Rational Design Of Peptide-Based Materials Informed By Multiscale Molecular Dynamics Simulations,
2024
CUNY Graduate Center
Rational Design Of Peptide-Based Materials Informed By Multiscale Molecular Dynamics Simulations, Dhwanit Rahul Dave
Dissertations, Theses, and Capstone Projects
The challenge of establishing a sustainable and circular economy for materials in medicine and technology necessitates bioinspired design. Nature's intricate machinery, forged through evolution, relies on a finite set of biomolecular building blocks with through-bond and through-space interactions. Repurposing these molecular building blocks requires a seamless integration of computational modeling, design, and experimental validation. The tools and concepts developed in this thesis pioneer new directions in peptide-materials design, grounded in fundamental principles of physical chemistry. We present a synergistic approach that integrates experimental designs and computational methods, specifically molecular dynamics simulations, to gain in-depth molecular insights crucial for advancing the …
Biomolecular Crystals As Functional Materials,
2024
CUNY Graduate Center
Biomolecular Crystals As Functional Materials, Fahmeed Khan Sheehan
Dissertations, Theses, and Capstone Projects
The field of supramolecular chemistry has undergone significant evolution over the last few decades, progressing from fundamental studies of self-assembling systems to the rational design of functional materials with exceptional properties. Among these materials, short peptides have emerged as a chemically simple yet highly versatile class of biomimetic compounds. Initially, short peptides were used as model systems to understand larger protein interactions. As the field progressed, short peptides were found to have exceptional functionality, and are now explored as functional nanomaterials for diverse applications. In many cases, short peptide materials have displayed properties not found in biology, in some cases …
Thin-Film Nanocomposite Membranes With Alumina Nanoparticles For Textile Wastewater Treatment Applications,
2024
American University in Cairo
Thin-Film Nanocomposite Membranes With Alumina Nanoparticles For Textile Wastewater Treatment Applications, Amr Mohamed Tayel
Theses and Dissertations
Thin-film nanocomposite (TFN) membranes are gaining great interest in industrial wastewater treatment due to their superior performance, especially for higher water flux and pollutants’ rejection, as well as improved chemical, thermal and mechanical stabilities, compared to other types of membranes. The performance of TFN membranes can be enhanced using different types of nanofillers, among which ceramic nanomaterials, such as Al2O3, offer a promising potential for applications involving treatment of industrial wastewater such as textile effluents, and this is due to their stability, hydrophilicity, and relative low cost. The study of the TFN membrane properties and structure allows the optimization and …
Monodispersed Cu-Tcpp/Cu2O Hybrid Microspheres: A Superior Cascade Electrocatalyst Toward Co2 Reduction To C2 Products,
2024
New Energy Research Institute, School of Environment and Energy, South China University of Technology, Higher Education Mega Center, Guangzhou 510006, Guangdong, China
Monodispersed Cu-Tcpp/Cu2O Hybrid Microspheres: A Superior Cascade Electrocatalyst Toward Co2 Reduction To C2 Products, Zi-Xuan Wan, Aidar Kuchkaev, Dmitry Yakhvarov, Xiong-Wu Kang
Journal of Electrochemistry
The electrochemical conversion of carbon dioxide (CO2) into valuable chemicals is a feasible way to mitigate the negative impacts of overmuch CO2 emissions. Porphyrin-based metal organic frameworks (MOFs) are expected to be used for selective and efficient electrochemical CO2 reduction (ECR) with porous structure and ordered active sites. Herein, we report the synthesis of a monodispersed and spherical organic/inorganic hybrid Cu-TCPP@Cu2O electrocatalyst composed of Cu-TCPP (TCPP=tetrakis (4-carboxyphenyl) porphyrin) and Cu2O, where TCPP plays significant roles in regulating the morphology. In-situ formed Cu during ECR process in combination with Cu-TCPP (Cu-TCPP@Cu) can suppress …
Rational Design Of Heterostructured Nanomaterials For Accelerating Electrocatalytic Hydrogen Evolution Reaction Kinetics In Alkaline Media,
2024
Shanghai Key Laboratory for R&D and Application of Metallic Functional Materials, Institute of New Energy for Vehicles, School of Materials Science and Engineering, Tongji University, Shanghai 201804, China
Rational Design Of Heterostructured Nanomaterials For Accelerating Electrocatalytic Hydrogen Evolution Reaction Kinetics In Alkaline Media, Hai-Bin Ma, Xiao-Yan Zhou, Jia-Yi Li, Hong-Fei Cheng, Ji-Wei Ma
Journal of Electrochemistry
Owing to the merits of high energy density, as well as clean and sustainable properties, hydrogen has been deemed to be a prominent alternative energy to traditional fossil fuels. Electrocatalytic hydrogen evolution reaction (HER) has been considered to be mostly promising for achieving green hydrogen production, and has been widely studied in acidic and alkaline solutions. In particular, HER in alkaline media has high potential to achieve large-scale hydrogen production because of the increased durability of electrode materials. However, for the currently most prominent catalyst Pt, its HER kinetics in an alkaline solution is generally 2–3 orders lower than that …
Stability Of A Solid Oxide Cell Stack Under Direct Internal-Reforming Of Hydrogen-Blended Methane,
2024
Key Laboratory of Advanced Fuel Cells and Electrolyzers cell Technology of Zhejiang Province, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, Zhejiang, China
Stability Of A Solid Oxide Cell Stack Under Direct Internal-Reforming Of Hydrogen-Blended Methane, Ya-Fei Tang, An-Qi Wu, Bei-Bei Han, Hua Liu, Shan-Jun Bao, Wang-Lin Lin, Ming Chen, Wan-Bing Guan, Subhash C. Singhal
Journal of Electrochemistry
In this work, the long-term stability and degradation mechanism of a direct internal-reforming solid oxide fuel cell stack (IR-SOFC stack) using hydrogen-blended methane steam reforming were investigated. An overall degradation rate of 2.3%·kh–1 was found after the stack was operated for 3000 hours, indicating a good long-term stability. However, the voltages of the two cells in the stack were increased at the rates of 3.38 mV·kh–1 and 3.78 mV·kh–1, while the area specific resistances of the three metal interconnects in the stack were increased to 0.276 Ω·cm2, 0.254 Ω·cm2 and 0.249 Ω·cm2 …
Analyzing Novel Metal Alloys For Glucose Sensing And Electrocatalysis,
2024
Rowan University
Analyzing Novel Metal Alloys For Glucose Sensing And Electrocatalysis, Anna Grace Boddy
Theses and Dissertations
In pharmaceutical and medicinal chemistry, metals and metal alloys often receive less attention compared to biological or organic compounds due to many factors including toxicity in the body for drug development or the cost of these metals. However, metals can play an important role in pharmaceuticals, having an impact on original cancer drugs, such as platinum used for head and neck tumors. Electrocatalysis is also another topic that receives less attention over topics such as chromatography in pharmaceuticals due to its potential toxic catalysts and voltages that could be harmful to the body. Electrocatalytic sensors can play an important role …
Quaternary Rare-Earth Oxyselenides Re4ga2se7o2 (Re = Pr, Nd) With Trigonal Bipyramidal Gase5 Units: Evaluation Of Optical, Thermoelectric, And Electrocatalytic Properties,
2024
Missouri University of Science and Technology
Quaternary Rare-Earth Oxyselenides Re4ga2se7o2 (Re = Pr, Nd) With Trigonal Bipyramidal Gase5 Units: Evaluation Of Optical, Thermoelectric, And Electrocatalytic Properties, Vidyanshu Mishra, Ibrahim Munkaila Abdullahi, Dundappa Mumbaraddi, Mohammed Jomaa, Louis Guérin, Manashi Nath, Arthur Mar
Chemistry Faculty Research & Creative Works
Phase-pure samples and single crystals of the rare-earth oxyselenides RE4Ga2Se7O2 (RE = Pr, Nd) were prepared by reactions at 950 °C. They adopt a new structure type (orthorhombic, space group Pnma, a = 11.721(2)-11.683(2) Å, b = 3.9882(7)-3.9667(7) Å, c = 29.644(5)-29.581(5) Å, Z = 4) consisting of RESe6 trigonal prisms, GaSe4 tetrahedra, and GaSe5 trigonal bipyramids linked to form corrugated layers between which strips of edge-sharing RE4O tetrahedra are inserted. The bonding character is mostly ionic within RE-O and RE-Se blocks but mostly covalent with Ga-Se blocks, …
Zno Varistors—Preparation Of Nano And Micro Sized Powders By Mechanical Methods For Low And High Voltage Varistors,
2024
Technological University Dublin
Zno Varistors—Preparation Of Nano And Micro Sized Powders By Mechanical Methods For Low And High Voltage Varistors, Maura Kelleher
Books/Book Chapters
ZnO-Bi2O3-Sb2O3 varistors are as essential today as they have been since their discovery five decades ago. Their role is to protect other electronic components against oncoming surges of electrons and survive. The demands on varistors are increasing. Electronic components are becoming smaller and more sensitive, and the metal oxides from which varistors are made are precious. Every aspect of their structure (macro, micro, nano and atomic) determines how they perform and survive. Each stage and variable within the powder metallurgy process is important. The mechanical methods in preparing nano and micro sized metal oxide powders are outlined in this chapter.
Nanoscale Studies Of Magnesium Carbonate Precipitation At Ambient Conditions,
2024
University of Texas at Arlington
Nanoscale Studies Of Magnesium Carbonate Precipitation At Ambient Conditions, Ian Shortt
Material Science and Engineering Dissertations - Archive
Currently approximately 8% of global greenhouse gas emissions can be attributed to the construction industry; of these emissions, a little over half of these emissions are due to the production of traditional calcium-based cements. Magnesium carbonate cements present a promising alternative to traditional calcium-based cements, both in terms of emission reductions and in terms of strength. The primary drawback to magnesium carbonate cements is that ambient curing is not yet viable. The objective of this dissertation is to therefore develop greater understanding of the precipitation pathways undertaken by hydrated magnesium carbonates under near-ambient conditions. In the first section of this …
Sustainable Additive Manufacturing Of Polysulfone Membranes For Liquid Separations,
2024
West Virginia University
Sustainable Additive Manufacturing Of Polysulfone Membranes For Liquid Separations, Brian Leonard, Harrison Loh, David Lu, Ebuka A. Ogbuoji, Isabel Escobar, Konstantinos Sierros, Oishi Sanyal
UK CARES Faculty Publications
Membranes serve as important components for modern manufacturing and purification processes but are conventionally associated with excessive solvent usage. Here, for the first time, a procedure for fabricating large area polysulfone membranes is demonstrated via the combination of direct ink writing (DIW) with non-solvent induced phase inversion (NIPS). The superior control and precision of this process allows for complete utilization of the polymer dope solution during membrane fabrication, thus enabling a significant reduction in material usage. Compared to doctor blade fabrication, a 63% reduction in dope solution volume was achieved using the DIW technique for fabricating similarly sized membranes. Cross …
Temperature-Dependent Stress–Strain Behavior Of Amorphous And Crystalline P3ht,
2024
University of Kentucky
Temperature-Dependent Stress–Strain Behavior Of Amorphous And Crystalline P3ht, Kehinde H. Fagbohungbe, Connor P. Callaway, Chad Risko
UK CARES Faculty Publications
The scalable commercialization of organic electronics wherein p-conjugated polymers serve as the semiconductors hinges on precise control of the material electronic, redox, optical, and mechanical properties, which are each highly influenced by local and long-range morphology. Here, we undertake atomistic molecular dynamics (MD) simulations at three temperatures (150 K, 300 K, and 400 K) to assess the morphological and mechanical response of bulk poly(3-hexylthiophene) (P3HT), a representative homopolymer of interest as an organic semiconductor (OS). As P3HT is a semicrystalline polymer, we characterize mechanical properties for both amorphous and crystalline P3HT models to derive insights into structure–property relationships, including Young’s …
Solution Combustion Synthesis And Characterization Of Fumarolic Mineral Dolerophanite, Copper (Ii) Oxide Sulfate,
2024
University of Texas at Arlington
Solution Combustion Synthesis And Characterization Of Fumarolic Mineral Dolerophanite, Copper (Ii) Oxide Sulfate, Eric J. Cyganowski
Chemistry & Biochemistry Theses - Archive
Dolerophanite Cu2OSO4 is a rare mineral found almost exclusively in the fumaroles of volcano systems and is sensitive to temperature and humidity conditions. It has a monoclinic C2/m crystal structure characterized by two-dimensional layers composed of sulfate anions dispersed amongst copper (II) oxide backbones. There has been recent interest in dolerophanite due to the magnetic properties of its Kagome-like lattice as well as its potential use as a photocatalyst or Li-ion battery electrode. Literature on the material however has been limited by the available synthesis strategies. As such, this thesis work presents a novel strategy …
Novel Re-Crosslinkable Preformed Particle Gels (Rppg) For Parent- And Infill-Well-Fracture Interactions Mitigation,
2024
Missouri University of Science and Technology
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, …
Elucidation Of The Optical Properties Of Si And Si-Ge Alloy Nanostructures With Visible To Near-Ir Photoluminescence,
2024
Virgnia Commonwealth University
Elucidation Of The Optical Properties Of Si And Si-Ge Alloy Nanostructures With Visible To Near-Ir Photoluminescence, Griffin Spence
Theses and Dissertations
Silicon and silicon-germanium alloy nanostructures have garnered increasing attention in the past 25 years due to their favorable optical properties, visible to near-IR luminescence, and inherently low toxicity. While many synthetic routes have been discussed in the literature, the high-temperature, solid-state disproportionation of hydrogen silsesquioxane (HSQ) has become the most popular way to produce highly crystalline, size-tunable Si and Si-based nanostructures (NCs). It has been shown in this work that maximum annealing temperature from 450°-1100°C and the addition of GeI2or SnCl4 precursors can be used to achieve different morphologies, alloying efficiency, and sizes. Directly annealing HSQ from …
Tailored (La0.2pr0.2nd0.2tb0.2dy0.2)2ce2o7 As A Highly Active And Stable Nanocatalyst For The Oxygen Evolution Reaction,
2024
Missouri University of Science and Technology
Tailored (La0.2pr0.2nd0.2tb0.2dy0.2)2ce2o7 As A Highly Active And Stable Nanocatalyst For The Oxygen Evolution Reaction, Sreya Paladugu, Ibrahim Munkaila Abdullahi, Palani Raja Jothi, Bo Jiang, Manashi Nath, Katharine Page
Chemistry Faculty Research & Creative Works
Designing highly active and robust catalysts for the oxygen evolution reaction is key to improving the overall efficiency of the water splitting reaction. It has been previously demonstrated that evaporation induced self-assembly (EISA) can be used to synthesize highly porous and high surface area cerate-based fluorite nano catalysts, and that substitution of Ce with 50% rare earth (RE) cations significantly improves electrocatalyst activity. Herein, the defect structure of the best performing nano catalyst in the series are further explored, Nd2Ce2O7, with a combination of neutron diffraction and neutron pair distribution function analysis. It is …
