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Articles 331 - 360 of 4488
Full-Text Articles in Chemistry
Physical And Chemical Methods To Assess Performance Of Tpo-Modified Asphalt Binder, Rebecca M. Herndon, Jay Balasubramanian, Klaus Woelk, Magdy Abdelrahman
Physical And Chemical Methods To Assess Performance Of Tpo-Modified Asphalt Binder, Rebecca M. Herndon, Jay Balasubramanian, Klaus Woelk, Magdy Abdelrahman
Chemistry Faculty Research & Creative Works
The Demand for Effective Asphalt Additives is Growing as Road Infrastructure Ages and More Sustainable Pavement Solutions Are Needed. Tire Pyrolysis Oil (TPO) is an Example Material that Has Been Gaining Attention as a Potential Asphalt Additive. While Physical Performance Grade (PG) Temperatures Are the Predominant Performance Requirements for Asphalt Binders, Chemical Properties Are Also Significant in the Evaluation of Asphalt Performance. There is a Need to Chemically Characterize the Aging of Asphalt Binders Modified with TPO and Link Chemical Changes in Binder Components to Binder Performance. This Study Compares 2%, 4%, and 8% TPO and Asphalt Binder Blends Via …
Elucidating The Effect Of Surface Modifications On Nanomaterial Function, Nicholas Langer
Elucidating The Effect Of Surface Modifications On Nanomaterial Function, Nicholas Langer
Dissertations (1934 -)
Nanoparticles (NPs) are an exciting class of materials with unique properties that inspire their use in sensing, catalysis, optoelectronic devices, and more. NPs are frequently coated in organic molecules, termed ligands, to increase their stability, but ligands also influence NP catalytic activity and their interactions with neighboring molecules. To fully realize the potential of nanomaterials as key components in novel complex systems, a more nuanced understanding of the relationships between NPs, ligands, and their surrounding microenvironment is critical. After a brief review of the NP field in Chapter 1, Chapter 2 begins the investigation of structure-function relationships with a cross-class …
Probing Charge Transport Mechanisms In 2d Semiconductive Metal Organic Framewoks, James Nyakuchena
Probing Charge Transport Mechanisms In 2d Semiconductive Metal Organic Framewoks, James Nyakuchena
Dissertations (1934 -)
Metal organic frameworks (MOFs) are a class of highly porous crystalline materials constructed from metal nodes connected by multitopic organic ligands. Due to their unique properties such as large surface area, tunable pore structure, and structural diversity, they have demonstrated potential in a wide array of applications including gas storage and separation, sensing, catalysis, and drug delivery. However, there are only a handful of MOFs reported that have electrical conductivity, which prevents their applications in photoelectronic and photocatalytic applications. This is because hard metals and redox inactive ligands with terminal hard linking bases such as carboxylates are often used in …
Recent Advances In Solar Photo(Electro)Catalytic Nitrogen Fixation, Jun-Bo Ma, Sheng Lin, Zhiqun Lin, Lan Sun, Chang-Jian Lin
Recent Advances In Solar Photo(Electro)Catalytic Nitrogen Fixation, Jun-Bo Ma, Sheng Lin, Zhiqun Lin, Lan Sun, Chang-Jian Lin
Journal of Electrochemistry
Ammonia (NH3) is an essential chemical in modern society. It is currently produced in industry by the Haber-Bosch process using H2 and N2 as reactants in the presence of iron-based catalysts at high-temperature (400–600 oC) and extremely highpressure (20–40 MPa) conditions. However, its efficiency is limited to 10% to 15%. At the same time, a large amount of energy is consumed, and CO2 emission is inevitably. The development of a sustainable, clean, and environmentally friendly energy system represents a key strategy to address energy crisis and environmental pollution, ultimately aiming to achieve carbon neutrality. …
The Determination Of Pzc And Differential Capacitance Curve Of Platinum-Alkaline Polymer Electrolyte Interfaces, Chen-Xi Liu, Ze-Ping Zou, Mei-Xue Hu, Yu Ding, Yu Gu, Shuai Liu, Wen-Jing Nan, Yi-Chang Ma, Zhao-Bin Chen, Dong-Ping Zhan, Qiu-Gen Zhang, Lin Zhuang, Jia-Wei Yan, Bing-Wei Mao
The Determination Of Pzc And Differential Capacitance Curve Of Platinum-Alkaline Polymer Electrolyte Interfaces, Chen-Xi Liu, Ze-Ping Zou, Mei-Xue Hu, Yu Ding, Yu Gu, Shuai Liu, Wen-Jing Nan, Yi-Chang Ma, Zhao-Bin Chen, Dong-Ping Zhan, Qiu-Gen Zhang, Lin Zhuang, Jia-Wei Yan, Bing-Wei Mao
Journal of Electrochemistry
Alkaline polymer electrolyte (APE) is the core component of modern alkaline hydrogen and oxygen fuel cells, and its single ion conductor nature makes the "electrode/APE" interfaces different from the conventional "electrode/solution" interfaces in terms of ion distribution, electrical double layer structure and polarization behavior. Due to the complexity of the APE and the associated solid-solid interfaces, fundamental investigations are challenging and deeper understanding of the structures and properties of such interfaces is in the infant stage. In this work, we aim to investigate the double layer structure from the aspects of differential capacitance curve and potential of zero charge (PZC) …
Micropatterning And Functionalization Of Single Layer Graphene: Tuning Its Electron Transport Properties, Miao-Miao Cui, Lian-Huan Han, Lan-Ping Zeng, Jia-Yao Guo, Wei-Ying Song, Chuan Liu, Yuan-Fei Wu, Shi-Yi Luo, Yun-Hua Liu, Dong-Ping Zhan
Micropatterning And Functionalization Of Single Layer Graphene: Tuning Its Electron Transport Properties, Miao-Miao Cui, Lian-Huan Han, Lan-Ping Zeng, Jia-Yao Guo, Wei-Ying Song, Chuan Liu, Yuan-Fei Wu, Shi-Yi Luo, Yun-Hua Liu, Dong-Ping Zhan
Journal of Electrochemistry
As a promising 2D material, graphene exhibits excellent physical properties including single-atom-scale thickness and remarkably high charge carrier mobility. However, its semi-metallic nature with a zero bandgap poses challenges for its application in high-performance field-effect transistors (FETs). In order to overcome these limitations, various approaches have been explored to modulate graphene's bandgap, including nanoscale confinement, external field induction, doping, and chemical micropatterning. Nevertheless, the stability and controllability still need to be improved. In this study, we propose a feasible method that combines electrochemical bromination and photolithography to precisely tune the electron transport properties of single layer graphene (SLG). Through this …
Size Limits And Fission Channels Of Doubly Charged Noble Gas Clusters, Ianessa Stromberg, Stefan Bergmeister, Lisa Ganner, Fabio Zappa, Paul Scheier, Olof Echt, Elisabeth Gruber
Size Limits And Fission Channels Of Doubly Charged Noble Gas Clusters, Ianessa Stromberg, Stefan Bergmeister, Lisa Ganner, Fabio Zappa, Paul Scheier, Olof Echt, Elisabeth Gruber
Faculty Publications
Small, highly charged liquid droplets are unstable with respect to spontaneous charge separation when their size drops below the Rayleigh limit or, in other words, their fissility parameter X exceeds the value 1. The absence of small doubly charged atomic cluster ions in mass spectra below an element-specific appearance size na has sometimes been attributed to the onset of barrierless fission at X = 1. However, more realistic models suggest that na marks the size below which the rate of fission surpasses that of competing dissociative channels, and the Rayleigh limit of doubly charged van der Waals clusters …
Mechanistic Investigation Of C—C Bond Activation Of Phosphaalkynes With Pt(0) Complexes, Roberto M. Escobar, Abdurrahman C. Ateşin, Christian Müller, William D. Jones, Tülay Ateşin
Mechanistic Investigation Of C—C Bond Activation Of Phosphaalkynes With Pt(0) Complexes, Roberto M. Escobar, Abdurrahman C. Ateşin, Christian Müller, William D. Jones, Tülay Ateşin
Research Symposium
Carbon–carbon (C–C) bond activation has gained increased attention as a direct method for the synthesis of pharmaceuticals. Due to the thermodynamic stability and kinetic inaccessibility of the C–C bonds, however, activation of C–C bonds by homogeneous transition-metal catalysts under mild homogeneous conditions is still a challenge. Most of the systems in which the activation occurs either have aromatization or relief of ring strain as the primary driving force. The activation of unstrained C–C bonds of phosphaalkynes does not have this advantage. This study employs Density Functional Theory (DFT) calculations to elucidate Pt(0)-mediated C–CP bond activation mechanisms in phosphaalkynes. Investigating the …
Doubly Charged Dimers And Trimers Of Heavy Noble Gases, Gabriel Schöpfer, Stefan Bergmeister, Milan Ončák, Ianessa Stromberg, Masoomeh Mahmoodi-Darian, Paul Scheier, Olof Echt, Elisabeth Gruber
Doubly Charged Dimers And Trimers Of Heavy Noble Gases, Gabriel Schöpfer, Stefan Bergmeister, Milan Ončák, Ianessa Stromberg, Masoomeh Mahmoodi-Darian, Paul Scheier, Olof Echt, Elisabeth Gruber
Faculty Publications
Many doubly charged heteronuclear dimers are metastable or even thermodynamically stable with respect to charge separation. Homonuclear dicationic dimers, however, are more difficult to form. He22+ was the first noble gas dimer predicted to be metastable and, decades later, observed. Ne22+ is the only other dicationic noble gas dimer that has been detected so far. Here, we present a novel approach to form fragile dicationic species, by post-ionization of singly charged ions that are embedded in helium nanodroplets (HNDs). Bare ions are then extracted by colliding the HNDs with helium gas. We detect homonuclear doubly charged …
The Infrared Absorption Spectrum Of Phenylacetylene And Its Deuterated Isotopologue In The Mid- To Far-Ir, Vincent J. Esposito, Pierro Ferrari, Wybren Jan Buma, Ryan C. Fortenberry, Christiaan Boersma, Alessandra Candian, Alexander G. G. M. Tielens
The Infrared Absorption Spectrum Of Phenylacetylene And Its Deuterated Isotopologue In The Mid- To Far-Ir, Vincent J. Esposito, Pierro Ferrari, Wybren Jan Buma, Ryan C. Fortenberry, Christiaan Boersma, Alessandra Candian, Alexander G. G. M. Tielens
Biology, Chemistry, and Environmental Sciences Faculty Articles and Research
Anharmonicity strongly influences the absorption and emission spectra of polycyclic aromatic hydrocarbon (PAH) molecules. Here, IR–UV ion-dip spectroscopy experiments together with detailed anharmonic computations reveal the presence of fundamental, overtone, as well as 2- and 3-quanta combination band transitions in the far- and mid-infrared absorption spectra of phenylacetylene and its singly deuterated isotopologue. Strong absorption features in the 400–900 cm−1 range originate from CH(D) in-plane and out-of-plane wags and bends, as well as bending motions including the C≡C and CH bonds of the acetylene substituent and the aromatic ring. For phenylacetylene, every absorption feature is assigned either directly or …
Role Of Electronegativity In Environmentally Persistent Free Radicals (Epfrs) Formation On Zno, Syed Monjur Ahmed, Reuben Oumnov, Orhan Kizilkaya, Randall W. Hall, Philip T. Sprunger, Robert L. Cook
Role Of Electronegativity In Environmentally Persistent Free Radicals (Epfrs) Formation On Zno, Syed Monjur Ahmed, Reuben Oumnov, Orhan Kizilkaya, Randall W. Hall, Philip T. Sprunger, Robert L. Cook
Natural Sciences and Mathematics | Faculty Scholarship
Environmentally persistent free radicals (EPFRs), a group of emerging pollutants, have significantly longer lifetimes than typical free radicals. EPFRs form by the adsorption of organic precursors on a transition metal oxide (TMO) surface involving electron charge transfer between the organic and TMO. In this paper, dihalogenated benzenes were incorporated to study the role of electronegativity in the electron transfer process to obtain a fundamental knowledge of EPFR formation mechanism on ZnO. Upon chemisorption on ZnO nanoparticles at 250 °C, electron paramagnetic resonance (EPR) confirms the formation of oxygen adjacent carbon-centered organic free radicals with concentrations between 1016 and 1017 spins/g. …
Water Potential From Adaptive Force Matching For Ice And Liquid With Revised Dispersion Predicts Supercooled Liquid Anomalies In Good Agreement With Two Independent Experimental Fits, Raymond Weldon, Feng Wang
Water Potential From Adaptive Force Matching For Ice And Liquid With Revised Dispersion Predicts Supercooled Liquid Anomalies In Good Agreement With Two Independent Experimental Fits, Raymond Weldon, Feng Wang
Chemistry & Biochemistry Faculty Publications and Presentations
A revised version of the Water potential from Adaptive force matching for Ice and Liquid (WAIL) was developed by using the previous data set for fitting the WAIL model but with a dispersion term calculated using symmetry adapted perturbation theory (SAPT). The model has no adjustable parameters and relies solely on fitting first-principles information. The new model, named revised WAIL (rWAIL), shows improved predictions of most properties of water when compared to the previously published WAIL model. The rWAIL model also compares favorably to other first-principles-derived water models, such as MB-Pol, at only a fraction of the computational cost. The …
Joint Time-Frequency Analysis: Taking Charge Penetration Depth And Current Spatial Distribution In The Single Pore As An Example, Nan Wang, Qiu-An Huang, Wei-Heng Li, Yu-Xuan Bai, Jiu-Jun Zhang
Joint Time-Frequency Analysis: Taking Charge Penetration Depth And Current Spatial Distribution In The Single Pore As An Example, Nan Wang, Qiu-An Huang, Wei-Heng Li, Yu-Xuan Bai, Jiu-Jun Zhang
Journal of Electrochemistry
In recent years, joint time-frequency analysis has once again become a research hotspot. Supercapacitors have high power density and long service life, however, in order to balance between power density and energy density, two key factors need to be considered: (i) the specific surface area of the porous matrix; (ii) the electrolyte accessibility to the intra-pore space of porous carbon matrix. Electrochemical impedance spectra are extensively used to investigate charge penetration ratio and charge storage mechanism in the porous electrode for capacitance energy storage. Furthermore, similar results could be obtained by different methods such as stable-state analysis in the frequency …
Measurements Of Rate Constant For Electrode Reactions, Lian-Huan Han, Jia-Yao Guo, Miao-Miao Cui
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 …
Confirmation Of Anomalous-Heat Report, Steven B. Krivit, Melvin H. Miles
Confirmation Of Anomalous-Heat Report, Steven B. Krivit, Melvin H. Miles
Journal of Electrochemistry
This study identifies, for the first time, critical calculation errors made by Nathan Lewis and his co-authors, in their study presented on May 1, 1989, at the American Physical Society meeting in Baltimore, Maryland. Lewis et al. analysed calorimetrically measured heat results in nine experiments reported by Martin Fleischmann and his co-authors. According to the Lewis et al. analysis, each of the experiments, where calculated for no recombination, showed anomalous power losses. When we used the same raw data, our corrected calculations indicate that each experiment showed anomalous power gains. As such, these data suggest the possibility of a new, …
Automated Workflow For Redox Potentials And Acidity Constants Calculations From Machine Learning Molecular Dynamics, Feng Wang, Jun Cheng
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, …
Rational Design Of Peptide-Based Materials Informed By Multiscale Molecular Dynamics Simulations, Dhwanit Rahul Dave
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 …
Thin-Film Nanocomposite Membranes With Alumina Nanoparticles For Textile Wastewater Treatment Applications, Amr Mohamed Tayel
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 …
On The Exact Helium Wave Function Expansion, Ii, An Exponential Modulated Form, Carl W. David
On The Exact Helium Wave Function Expansion, Ii, An Exponential Modulated Form, Carl W. David
Chemistry Education Materials
A 11S wave function’s expansion for 2 electron atoms and ions is proposed employing an appropriate exponential factor and Fock’s logarithmic terms. The leading coefficient’s are presented.
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
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 …
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
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 …
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
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 …
Toward The Ir Detection Of Carbon Acid: Absorption And Emission Spectrum, Ryan C. Fortenberry, Vincent J. Esposito
Toward The Ir Detection Of Carbon Acid: Absorption And Emission Spectrum, Ryan C. Fortenberry, Vincent J. Esposito
Biology, Chemistry, and Environmental Sciences Faculty Articles and Research
With the recent radioastronomical detection of cis-trans-carbonic acid (H2CO3) in a molecular cloud toward the Galactic center, the more stable but currently unobserved cis-cis conformer is shown here to have strong IR features. While the higher-energy cis-trans-carbonic acid was detected at millimeter and centimeter wavelengths, owing to its larger dipole moment, the vibrational structure of cis-cis-carbonic acid is more amenable to its observation at micron wavelengths. Even so, both conformers have relatively large IR intensities, and some of these fall in regions not dominated by polycyclic aromatic hydrocarbons. Water features may inhibit observation …
Surface Modification Of Poly(4,4'-Oxydiphenilene Pyromellitimide) With Low-Pressure Plasma Treatment, Cihan Aktas
Surface Modification Of Poly(4,4'-Oxydiphenilene Pyromellitimide) With Low-Pressure Plasma Treatment, Cihan Aktas
USF Tampa Graduate Theses and Dissertations
This study explores the change of the wetting characteristics of commercially availablepolyimide (PI), Kapton® HN, films a type of poly(4,4′-oxydiphenylene-pyromellitimide), following treatment with low-pressure plasmas of carbon tetrafluoride (CF4), air, hydrogen (H2), carbon-dioxide (CO2) and oxygen (O2) gases as well as the surface texturing via laser-exposure procedure. The water contact angle (CA) and surface free energy (SFE) of untreated PI films were determined as 82.4°±0.8 and 45.0±0.3 mN/m, respectively. After CF4 plasma gas treatment, the CA value of PI films increased to 110.2°±1.0, while it decreased to 9.3°±2.3 after O2 plasma gas treatment. The surface free energy (SFE) of PI …
Predicting The Reactions Of Cs2, Ocs, And Co2 With Group Iv And Group Vi Transition Metal Oxides, Marissa Shea Blair, Zachary Ryan Lee Phd, David A. Dixon Phd
Predicting The Reactions Of Cs2, Ocs, And Co2 With Group Iv And Group Vi Transition Metal Oxides, Marissa Shea Blair, Zachary Ryan Lee Phd, David A. Dixon Phd
Posters-at-the-Capitol
Building on a recent serious of high level electronic structure studies of Lewis acid gas reactions with metal oxide sorbents, DFT (B3LYP and ωB97X-D) and CCSD(T) methods are being used to predict the Lewis acid-base addition (physisorption) and formation of metal oxide carbonate/thiocarbonate formation (chemisorption) reactions of CS2, OCS, and CO2 of CS2, OCS, and CO2 with Group IV (MO2)n and Group VI (MO3)n (n = 1 - 3) nanoclusters. For the Group IV oxides, chemisorption to form terminal carbonates and thiocarbonates is predicted to be the most favored, with thiocarbonate ligand binding energies slightly more exothermic than their carbonate …
Group 14 Metallocene Catalysts For Carbonyl Hydroboration And Cyanosilylation, Haley J. Robertson, Mallory N. Fujiwara, Allegra L. Liberman-Martin
Group 14 Metallocene Catalysts For Carbonyl Hydroboration And Cyanosilylation, Haley J. Robertson, Mallory N. Fujiwara, Allegra L. Liberman-Martin
Biology, Chemistry, and Environmental Sciences Faculty Articles and Research
A series of six Group 14 metallocene compounds (M = Ge, Sn, Pb) were studied as catalysts for carbonyl hydroboration and cyanosilylation reactions at room temperature. Both bis(pentamethylcyclopentadienyl) and tetramethyldisiloxa[3]metallocenophane compounds were compared. The tin and lead metallocenophanes exhibited the highest reactivity in hydroboration and cyanosilylation reactions. Hammett analysis of aldehyde hydroboration provided a ρ value of 0.73, suggesting a buildup of negative charge during the turnover-limiting step, consistent with the transition state for hydride transfer to the carbonyl center. NMR studies of Lewis acidity indicate that the Ge, Sn, and Pb tetramethyldisiloxa[3]metallocenophane compounds are weak Lewis acids.
Attochemistry Regulation Of Charge Migration, Aderonke Folorunso
Attochemistry Regulation Of Charge Migration, Aderonke Folorunso
LSU Doctoral Dissertations
Charge migration (CM) is a coherent attosecond process that involves the movement of localized holes across a molecule. This phenomenon is potentially useful to understand the fundamental principles of photochemistry, such as light harvesting. The first part of this dissertation discusses the molecular modes of attosecond charge migration. In this work, we used first-principles calculations to investigate the modes of charge migration (CM) in halogenated hydrocarbon chains at attosecond timescales. We have simulated the creation of a localized hole on the halogen atom using constrained density functional theory (DFT) and then tracked its subsequent dynamics with time-dependent DFT (TDDFT). Our …
Research Trends And Impact Report On Aggregation-Induced Emission (Aie), 2001-2021, Elsevier Analytical Services
Research Trends And Impact Report On Aggregation-Induced Emission (Aie), 2001-2021, Elsevier Analytical Services
Public Reports
Since the concept of AIE was first proposed in China in 2001, it has gradually grown to a field of science that attracts dedicated researchers from around the world. Elsevier's data analytics team used AIE experts' interpretation of current theoretical, technological, and industrial development trends in the field for reference to collect AIE-related global scientific publications (from the Scopus database) to serve as a publication set in the field of AIE. This was undertaken to present, accurately and objectively, the development of AIE research over the past two decades and the latest scientific advancements in the field; to facilitate the …
Density Functional Studies Of Molecular Separation And Charge Transport, Timothy Quainoo
Density Functional Studies Of Molecular Separation And Charge Transport, Timothy Quainoo
Wayne State University Dissertations
This thesis presents a series of studies which can be grouped majorly into two sections both focusing on the utilization of density functional theory techniques; Molecular electronics and Molecular separation. Molecular electronics has been anticipated to hold a great future as it seeks to apply molecular building blocks in the creation of electronic components. On the other hand, the utilization of mild conditions in chemical processes is geared toward the major goals of green chemistry as it produces less waste and is cost-effective. Thus, this dissertation tackles and answers some of the unanswered questions in literature by using theoretical methods …
Solution Combustion Synthesis And Characterization Of Fumarolic Mineral Dolerophanite, Copper (Ii) Oxide Sulfate, Eric J. Cyganowski
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 …