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Articles 31 - 60 of 939
Full-Text Articles in Chemistry
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
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 …
Progression Toward Terminal Oxidation Of Starch Via Hybrid Organic–Enzymatic Bioanode For Renewable Carbohydrate Conversion, Adam Milam, Jose Intano, Shelley D. Minteer
Progression Toward Terminal Oxidation Of Starch Via Hybrid Organic–Enzymatic Bioanode For Renewable Carbohydrate Conversion, Adam Milam, Jose Intano, Shelley D. Minteer
Chemistry Faculty Research & Creative Works
The performance of starch-based biofuel cells is fundamentally limited by inefficient utilization of the fuel's inherent energy density. Sequential oxidation of carbohydrate fuels, such as glucose, the monomeric unit of starch, using minimal catalyst systems has therefore emerged as a promising strategy to improve biofuel cell efficiency. Here, we extend a previously reported three-catalyst, organic–enzymatic glucose oxidation cascade to polymeric carbohydrate fuels by integrating enzymatic starch depolymerization with downstream electrochemical oxidation. To our knowledge, this represents the first demonstration of a defined hybrid organic–enzymatic cascade designed to drive progression of starch-derived glucose equivalents toward terminal oxidation using a minimal catalyst …
Synthesis Of The Naga(S1−Xsex)2 Solid Solution From Mechanically Activated Precursors, Louisiane Verger, Julien Trébosc, Santhoshkumar Sundaramoorthy, Amitava Choudhury, Olivier Hernandez, Eric Furet, Sébastien Chenu, David Le Coq, Laurent Calvez, Olivier Lafon
Synthesis Of The Naga(S1−Xsex)2 Solid Solution From Mechanically Activated Precursors, Louisiane Verger, Julien Trébosc, Santhoshkumar Sundaramoorthy, Amitava Choudhury, Olivier Hernandez, Eric Furet, Sébastien Chenu, David Le Coq, Laurent Calvez, Olivier Lafon
Chemistry Faculty Research & Creative Works
NaGaS2 and NaGaSe2 are two recently discovered compounds that crystallize in the same structure type. In this work, NaGa(S1−xSex)2 (x = 0.5, 0.75 and 1) are prepared using an alternative synthesis route, mechanochemistry followed by heat treatment. Na2S, Na2Se, Ga2S3 and Ga2Se3 are milled in stoichiometric proportions. Differential scanning calorimetry, X-ray diffraction and solid-state nuclear magnetic resonance (23Na and 71Ga) show that the compounds after milling are composed of crystalline NaGa(S1−xSex)2 with an amorphous part. …
Concerted Proton Transfer In Homogeneous And Heterogeneous Cyclic Hydrogen-Bonded Clusters Of H2o, Hf, And Hcl, Max R. Tucker, Yuan Xue, Nathan R. Speake, Eden Nickolson, Jeremy M. Carr, Gregory S. Tschumper
Concerted Proton Transfer In Homogeneous And Heterogeneous Cyclic Hydrogen-Bonded Clusters Of H2o, Hf, And Hcl, Max R. Tucker, Yuan Xue, Nathan R. Speake, Eden Nickolson, Jeremy M. Carr, Gregory S. Tschumper
Chemistry Faculty Research & Creative Works
This work examines various homogeneous and heterogeneous clusters of hydrogen-bonded (HF)x(H2O)y(HCl)z complexes, where x + y + z = 3 or 4. For each unique cyclic structure associated with the xyz permutations, the geometries of the reactant, product, and transition state (TS) for concerted proton transfer (CPT) were fully optimized using second-order Møller-Plesset perturbation theory (MP2) with a mixed basis set consisting of cc-pVTZ for H atoms and aug-cc-pVTZ for O, Cl, and F atoms (denoted haTZ). Harmonic vibrational frequencies were also computed at the same level of theory to verify the nature of the stationary points. Intrinsic …
Volatile Organic Compound Analysis Of Humboldt Penguin (Spheniscus Humboldti) Preen Oil: A Pilot Study, Dante E. Rojas, Mitchell M. Mccartney, Eva Borras, Michael O. Eze, Abigail Pietrow, Jennifer J. Valvo, Cristina E. Davis
Volatile Organic Compound Analysis Of Humboldt Penguin (Spheniscus Humboldti) Preen Oil: A Pilot Study, Dante E. Rojas, Mitchell M. Mccartney, Eva Borras, Michael O. Eze, Abigail Pietrow, Jennifer J. Valvo, Cristina E. Davis
Chemistry Faculty Research & Creative Works
Avian olfaction has gained prominence in recent decades for its roles in social communication and behavior. In penguins, the chemical characterization of preen oil remains limited. In this exploratory study, we characterized the volatile organic compound (VOC) profile of preen oil from Humboldt Penguins (Spheniscus humboldti). Preen oil from 12 captive individuals was analyzed using headspace sorptive extraction (HSSE) coupled to gas chromatography–mass spectrometry (GC–MS). Chemometric analyses examined variation in VOC profiles by sex, age class, and breeding activity. We detected 54 compounds (20 tentatively identified), including linear alcohols, methyl ketones, carboxylic acids, saturated hydrocarbons, oxygenated and nitrogen-containing organics, prenolipids, …
Soft-Chemical Scalable One-Pot Aqueous-Medium Synthesis Of Na3(Vo)2(Po4)2f-Based Cathodes: Compositional Tuning And Electrochemical Performance In Na- And Li-Ion Batteries, Prashanth Sandineni, Subal Chandra Manna, Sutapa Bhattacharya, Santhoshkumar Sundaramoorthy, Ramesh Deokate, Milad Aghayi-Anaraki, George E. Sterbinsky, Kartik Ghosh, Amitava Choudhury
Soft-Chemical Scalable One-Pot Aqueous-Medium Synthesis Of Na3(Vo)2(Po4)2f-Based Cathodes: Compositional Tuning And Electrochemical Performance In Na- And Li-Ion Batteries, Prashanth Sandineni, Subal Chandra Manna, Sutapa Bhattacharya, Santhoshkumar Sundaramoorthy, Ramesh Deokate, Milad Aghayi-Anaraki, George E. Sterbinsky, Kartik Ghosh, Amitava Choudhury
Chemistry Faculty Research & Creative Works
One of the most important cathode materials for Na-ion batteries, Na3(VO)2(PO4)2F, and its compositional variants have been synthesized using four different and facile one-step soft chemical routes. The as-synthesized compounds, Na2.95(VO)2(PO4)2F (I), Na2.93(VO)2(PO4)2F (II), and Na2.58(VO)2(PO4)2F (IV), crystallize in the tetragonal crystal system in the P42/mnm space group, while Na3(VO)2(PO4)2F (III) crystallizes in the orthorhombic crystal system in …
Accessing Cation And Anion Redox In Mixed-Valent One-Dimensional Iron-Chalcogenides, Na1.5fe1s2–Xsex(X = 0, 1, And 2), For Na-Ion Batteries, Santhoshkumar Sundaramoorthy, Milad Aghayi-Anaraki, Sutapa Bhattacharya, Amitava Choudhury
Accessing Cation And Anion Redox In Mixed-Valent One-Dimensional Iron-Chalcogenides, Na1.5fe1s2–Xsex(X = 0, 1, And 2), For Na-Ion Batteries, Santhoshkumar Sundaramoorthy, Milad Aghayi-Anaraki, Sutapa Bhattacharya, Amitava Choudhury
Chemistry Faculty Research & Creative Works
Sodium-ion batteries (NIBs) have attracted considerable attention as a cost-effective and sustainable alternative to lithium-ion batteries (LIBs), owing to the abundance and low cost of sodium resources. Here, we investigate previously reported mixed-valent (Fe3+/2+) one-dimensional (1D) iron chalcogenides: Na1.5FeS2, its selenide analogue Na1.5FeSe2, and newly developed solid solution Na1.5FeSSe, focusing on their synthesis, structural characterization, and electrochemical performance in NIBs. While the full Fe2+sulfide version (NaFeS2) of the compound is explored in solid-state cells for its dual cation–anion redox mechanism, we reveal the effect of anion substitution on the electrochemical behavior of Na1.5FeS2–xSex(x = 0, 1, …
Engineered Multifunctional Drug-Loaded Dendrimer Nanoparticles For Glaucoma: Triple Mechanism Via Antioxidant Activity, Iron Chelation, And Enhanced Ocular Transport, Burhan Ates, Ashish Trital, Vimalin Jeyalatha Mani, Lei Xu, Jonathan Kenlee, Nuran Ercal, Hu Yang
Engineered Multifunctional Drug-Loaded Dendrimer Nanoparticles For Glaucoma: Triple Mechanism Via Antioxidant Activity, Iron Chelation, And Enhanced Ocular Transport, Burhan Ates, Ashish Trital, Vimalin Jeyalatha Mani, Lei Xu, Jonathan Kenlee, Nuran Ercal, Hu Yang
Chemistry Faculty Research & Creative Works
In this study, we developed multifunctional nanoparticles based on polyamidoamine (PAMAM) dendrimers functionalized with caffeic acid (CA) and poly (ethylene glycol) maleimide (PEGM) for the topical delivery of hydrophobic antiglaucoma drugs brimonidine (BM) and betaxolol (BX). The PAMAM-CA and PAMAM-CA-PEGM conjugates exhibited antioxidant and iron-chelating activities in a dose-dependent manner. BM- and BX-loaded dendrimer nanoparticles produced using a multi-inlet vortex mixer showed uniform spherical morphology (∼80 nm by TEM) and hydrated sizes of ∼135-144 nm by DLS. Both nano formulations demonstrated high cytocompatibility with human corneal epithelial cells and were nonirritant in the HET-CAM assay, with PEGM further improving cytocompatibility. …
Catalytic Synthesis Of Iron-Doped Graphitic Aerogels From Poly(Phloroglucinol-Terephthalaldehyde – Urethane) Precursors, Stephen Yaw Owusu, Rushi U. Soni, Chariklia Sotiriou-Leventis
Catalytic Synthesis Of Iron-Doped Graphitic Aerogels From Poly(Phloroglucinol-Terephthalaldehyde – Urethane) Precursors, Stephen Yaw Owusu, Rushi U. Soni, Chariklia Sotiriou-Leventis
Chemistry Faculty Research & Creative Works
We report a new class of graphitic carbon aerogel precursors based on iron oxide-doped poly(phloroglucinol-terephthalaldehyde–urethane) (T-POL/PU-FeOx) networks. The hybrid polymeric network incorporates a rigid aromatic triisocyanate, tris(4-isocyanatophenyl)methane, which reacts in situ with the hydroxyl groups of phloroglucinol to form a polyurethane-containing framework. Monolithic aerogels derived from this system undergo catalytic graphitization at significantly reduced temperatures (800–1500 °C) compared to conventional graphitization (2500–3300 °C). An oxidative ring fusion aromatization step (240 °C, air) prior to pyrolysis enhanced the degree of graphitization. The resulting graphitic aerogels were characterized by XRD, Raman spectroscopy, TGA, TEM, SEM, XPS, and N₂ sorption porosimetry. Compared to …
Synergistic Doping And Coating Strategy For Boosting Na0.7mno2 Cathode Performance In Sodium-Ion Batteries, Ahmad Helaley, Han Yu, Manashi Nath, Xinhua Liang
Synergistic Doping And Coating Strategy For Boosting Na0.7mno2 Cathode Performance In Sodium-Ion Batteries, Ahmad Helaley, Han Yu, Manashi Nath, Xinhua Liang
Chemistry Faculty Research & Creative Works
Advancing sodium-ion battery (SIB) technology requires novel approaches to optimize cathode materials for improved electrochemical performance. In this study, we employ atomic layer deposition (ALD) to precisely modify the surface of P2-type Na0.7MnO2 cathodes with different coating materials including ZnO, NiO, and Al2O3, followed by post-annealing at 750°C for 10 hours. The strategic combination of ALD and thermal treatment can achieve thin film coating on particle surface and promote element doping into the near-surface lattice, as confirmed by electron energy loss spectroscopy (EELS) analysis. The incorporation of Zn, Al, and Ni results in …
Unraveling Hydration- And Temperature-Induced Structural Transformations Of Linear Poly(Ethylenimine) Using Raman Microscopy And Numerical Unmixing, Miharu Koh, Jay P. Kitt, Andrew D. Pendergast, Joel M. Harris, Shelley D. Minteer, Carol Korzeniewski
Unraveling Hydration- And Temperature-Induced Structural Transformations Of Linear Poly(Ethylenimine) Using Raman Microscopy And Numerical Unmixing, Miharu Koh, Jay P. Kitt, Andrew D. Pendergast, Joel M. Harris, Shelley D. Minteer, Carol Korzeniewski
Chemistry Faculty Research & Creative Works
Linear poly(ethylenimine) (LPEI) is a hydration-sensitive polymer of interest for its breadth of application in areas that include medicine, energy, and materials science. To facilitate advances, this work demonstrates in situ Raman microscopy and self-modeling curve resolution (SMCR) analysis as an approach for investigating changes in LPEI structure during melting and crystallization under controlled heating and cooling conditions. With focus on neutral (freebase) LPEI, SMCR analysis of Raman data sets showed that the melting transition of anhydrous LPEI was well described by a pair of spectral vectors representing anhydrous crystalline and amorphous states. However, the transition from the melted to …
Defect-Driven Degradation Of Mxenes In Aqueous Environments And Mitigation Strategies: Insights From First-Principles, Ana Maria Stratulat, Valentina Nesterova, Vladislav Korostelev, Majid Beidaghi, Vadym Mochalin, Konstantin Klyukin
Defect-Driven Degradation Of Mxenes In Aqueous Environments And Mitigation Strategies: Insights From First-Principles, Ana Maria Stratulat, Valentina Nesterova, Vladislav Korostelev, Majid Beidaghi, Vadym Mochalin, Konstantin Klyukin
Chemistry Faculty Research & Creative Works
MXenes have attracted considerable attention due to their tunable surface chemistry, high electrical conductivity, and ease of solution processing, making them promising candidates for a wide array of applications. The inherent tendency of MXenes to degrade under environmental conditions constrains their compositional diversity and limits certain practical applications. Our computational study shows that degradation of defect-free Ti3C2Txis kinetically limited, whereas common defects markedly lower the activation barriers for water attack. Using ab initio molecular dynamics simulations (AIMD) combined with thermodynamic analysis, we show that titanium vacancies VTiact as active sites for the protonation of subsurface carbon …
Collisional Excitation Of Hcn By Co To Refine The Modeling Of Cometary Comae, Francesca Tonolo, Ernesto Quintas-Sánchez, Adrian Batista-Planas, Richard Dawes, François Lique
Collisional Excitation Of Hcn By Co To Refine The Modeling Of Cometary Comae, Francesca Tonolo, Ernesto Quintas-Sánchez, Adrian Batista-Planas, Richard Dawes, François Lique
Chemistry Faculty Research & Creative Works
We present the first dataset of collisional (de)-excitation rate coefficients of HCN induced by CO, one of the main perturbing gases in cometary atmospheres. The dataset spans the temperature range of 5–50 K. It includes both state-to-state rate coefficients involving the lowest ten and nine rotational levels of HCN and CO, respectively, and the so-called "thermalized" rate coefficients over the rotational population of CO at each kinetic temperature. The derivation of these coefficients exploited the good performance of the statistical adiabatic channel model (SACM) on top of an accurate interaction potential computed at the CCSD(T)-F12b/CBS level of theory. The reliability …
Reliable Structures And Electronic Energies Of Small Water Clusters Using Density Functional And Local Correlation Coupled Cluster Model Chemistries, Benjamin T. Petty, Vance R. Fowler, Audrey Ryu, Caroline S. Glick, Carly A. Rock, Qihang Wang, Gregory S. Tschumper, George C. Shields
Reliable Structures And Electronic Energies Of Small Water Clusters Using Density Functional And Local Correlation Coupled Cluster Model Chemistries, Benjamin T. Petty, Vance R. Fowler, Audrey Ryu, Caroline S. Glick, Carly A. Rock, Qihang Wang, Gregory S. Tschumper, George C. Shields
Chemistry Faculty Research & Creative Works
In this paper we have assessed the ability of the domain-based local pair natural orbital (DLPNO)-CCSD(T) method to match the explicitly correlated CCSD(T) relative energies of (H2O)n=3–7isomers along with the impact of the level of theory utilized to optimize the water cluster geometries. The benchmark structures were optimized using a 2-body:Many-body procedure in which all of the 1- and 2-body contributions are computed using CCSD(T) while all of the higher-order many-body interactions are computed using MP2 (denoted CCSD(T):MP2). Benchmark relative energies were computed for these CCSD(T):MP2 optimized geometries with explicitly correlated CCSD(T)-F12b single point energies (SPEs) using the …
Liquid 1h-1,2,3-Triazole Interpreted As A Continuous, Self-Assembled Hydrogen-Bonded Linear Network, Ashley E. Williams, Anna Craigholan, Leah A. Surbaugh, Aron J. Huckaba, Jared H. Delcamp, Gregory S. Tschumper, Nathan I. Hammer
Liquid 1h-1,2,3-Triazole Interpreted As A Continuous, Self-Assembled Hydrogen-Bonded Linear Network, Ashley E. Williams, Anna Craigholan, Leah A. Surbaugh, Aron J. Huckaba, Jared H. Delcamp, Gregory S. Tschumper, Nathan I. Hammer
Chemistry Faculty Research & Creative Works
The molecular-level organization of 1H-1,2,3-triazole in the liquid state is described as an extended hydrogen-bonded network, reminiscent of linear solution-phase polymer chains. Raman, IR, and no-D NMR spectroscopic data interpreted using density functional theory (DFT) computations reveal no evidence of the lower-energy 2H- tautomer or isolated 1H- monomers. Spectroscopic and computational results are consistent with an extended network of strong intermolecular hydrogen bonds throughout the pure liquid and explain earlier X-ray and solution-phase studies. Our computations indicate that the Gibbs free energy of ring-like structures for the most part increases with the number of fragments whereas it decreases for extended …
Revisiting The Spin–Lattice Relaxation Of Homonuclear In-Phase And Antiphase Nmr Magnetization, Lauren M. Kehoe, Zachary G. Mayes, Kelsey E. Brakensiek, Emma L. Ellis, Adam J. Alderfer, Lingyu Chi, Klaus Woelk
Revisiting The Spin–Lattice Relaxation Of Homonuclear In-Phase And Antiphase Nmr Magnetization, Lauren M. Kehoe, Zachary G. Mayes, Kelsey E. Brakensiek, Emma L. Ellis, Adam J. Alderfer, Lingyu Chi, Klaus Woelk
Chemistry Faculty Research & Creative Works
Hyperpolarization techniques such as dynamic nuclear polarization (DNP), chemically induced dynamic nuclear polarization (CIDNP), and parahydrogen-induced polarization (PHIP) enhance the sensitivity of NMR spectroscopy and MRI, but the associated antiphase magnetization patterns often relax faster than those of conventional in-phase signals. This study analyzes the spin–lattice relaxation matrix for single-quantum transitions in an isolated, weakly coupled two-spin AX system to identify eigenvectors and eigenvalues that govern the time evolution of in-phase and antiphase longitudinal magnetization. The analysis predicts that AX antiphase magnetization, such as that generated by PHIP hydrogenations in high magnetic field, can relax up to twice as fast …
Laboratory Investigation Of High-Temperature Preformed Particle Gels For Fluid Control In Granite Cores For Geothermal Applications, K. Caleb Darko, Yanbo Liu, Thomas P. Schuman, Mingzhen Wei, Baojun Bai
Laboratory Investigation Of High-Temperature Preformed Particle Gels For Fluid Control In Granite Cores For Geothermal Applications, K. Caleb Darko, Yanbo Liu, Thomas P. Schuman, Mingzhen Wei, Baojun Bai
Chemistry Faculty Research & Creative Works
To understand the applicability of high-temperature preformed particle gel (HT-PPG) for control of short-circuiting in enhanced geothermal systems (EGSs), core flooding experiments were conducted on fractured granite cores under varying fracture widths, gel particle sizes and swelling ratios. Key parameters such as injection pressure, water breakthrough pressure, and residual resistance factor were measured to evaluate HT-PPG performance. The gel exhibited strong injectability, entering granite fractures at pressure gradients as low as 0.656 MPa/m; HT-PPG yields a superior sealing performance by significantly reducing the permeability; and dehydration occurs during HT-PPG propagation, with a dehydration ratio ranging from 4.71% to 11.36%. This …
Bioelectrochemical Systems: Prioritizing Energy Density, Long-Term Stability, And Validation, Luana C.I. Faria, Steffane Q. Nascimento, Filipe C.D.A. Lima, Graziela C. Sedenho, Thiago Bertaglia, Rodrigo M. Iost, João C.P. De Souza, Senentxu Lanceros-Méndez, Shelley D. Minteer, Serge Cosnier, Ariel L. Furst, Frank N. Crespilho
Bioelectrochemical Systems: Prioritizing Energy Density, Long-Term Stability, And Validation, Luana C.I. Faria, Steffane Q. Nascimento, Filipe C.D.A. Lima, Graziela C. Sedenho, Thiago Bertaglia, Rodrigo M. Iost, João C.P. De Souza, Senentxu Lanceros-Méndez, Shelley D. Minteer, Serge Cosnier, Ariel L. Furst, Frank N. Crespilho
Chemistry Faculty Research & Creative Works
Pioneering work in bioelectrochemistry, particularly the employing of yeast cells to generate electrical current, had substantially favored the comprehension of bio electrochemical reactions. This foundational research has boosted the development of bio electrochemical systems (BES), which are significant for sustainable energy solutions. BES technologies, such as biobatteries, bio supercapacitors, and enzymatic and microbial biofuel cells, harness organic and biological systems to provide environmentally friendly alternatives for energy storage and conversion. Despite their potential, these technologies face challenges in achieving competitive energy densities and long-term stability compared to traditional accumulators and converters. Here, we introduce a new Ragone plot for BES, …
High-Capacity, Reversible, And Energy-Efficient Water Vapor Sorption By Hierarchical Micro-To-Macroporous Carbon Aerogels From Polybenzoxazine And Polybenzodiazine, Vaibhav A. Edlabadkar, Rushi U. Soni, Stephen Y. Owusu, A. B.M.Shaheen Ud Doulah, Nicholas Leventis, Chariklia Sotiriou-Leventis
High-Capacity, Reversible, And Energy-Efficient Water Vapor Sorption By Hierarchical Micro-To-Macroporous Carbon Aerogels From Polybenzoxazine And Polybenzodiazine, Vaibhav A. Edlabadkar, Rushi U. Soni, Stephen Y. Owusu, A. B.M.Shaheen Ud Doulah, Nicholas Leventis, Chariklia Sotiriou-Leventis
Chemistry Faculty Research & Creative Works
Quantitative, reversible water vapor sorption is in rising demand for applications ranging from home appliances to atmospheric water harvesting. However, most sorbents suffer from low water-uptake capacities, nonreusability, and especially high regeneration temperatures. This study addresses this challenge by introducing polybenzoxazine- (PBO) and polybenzodiazine-derived (PBDAZ) carbon aerogels as reversible high-capacity desiccants. PBO and PBDAZ aerogels were prepared from structurally related monomers via HCl-catalyzed ring opening polymerization. Both types of aerogels were first aromatized at 200–240 °C under air or O2 and then were carbonized at 800 °C under Ar. These as-prepared carbon aerogels were further etched at 1000 °C under …
Cysteine Oxidation Of A Redox Hub Within Complex I Can Facilitate Electron Transport Chain Supercomplex Formation, Runtai Chen, Seyed Amirhossein Tabatabaei Dakhili, Rokas Gerulskis, Yuan Yuan Zhao, Steven Lockhart, Lusine Tonoyan, Arno G. Siraki, Guocheng Huang, Adam Kinnaird, Darren H. Freed, Shelley D. Minteer, Evangelos D. Michelakis, John R. Ussher
Cysteine Oxidation Of A Redox Hub Within Complex I Can Facilitate Electron Transport Chain Supercomplex Formation, Runtai Chen, Seyed Amirhossein Tabatabaei Dakhili, Rokas Gerulskis, Yuan Yuan Zhao, Steven Lockhart, Lusine Tonoyan, Arno G. Siraki, Guocheng Huang, Adam Kinnaird, Darren H. Freed, Shelley D. Minteer, Evangelos D. Michelakis, John R. Ussher
Chemistry Faculty Research & Creative Works
The mitochondrial electron transport chain (ETC) is a four complex unit that could be considered the most essential infrastructure within the mitochondria, as it primarily functions to generate the mitochondrial membrane potential (ΔΨm), which can then be utilized for ATP synthesis or heat production. Another important aspect of ETC function is the generation of mitochondrial reactive oxygen species (mtROS), which are essential physiologic signaling mediators that can be toxic to the cell if their levels become too high. Currently, it remains unresolved how a highly utilized and functioning ETC can sense excessive mtROS generation and adapt, to enhance ΔΨm. Here, …
Efficient Decontamination Of Organophosphate-Based Pesticides And Nerve Agent Simulants Mediated By N-Containing Nucleophiles, Emmanuel Kingsley Darkwah, Puspa Aryal, Saidulu Todeti, Jared Kenik, Samuel Insall, V. Prakash Reddy, Chariklia Sotiriou-Leventis
Efficient Decontamination Of Organophosphate-Based Pesticides And Nerve Agent Simulants Mediated By N-Containing Nucleophiles, Emmanuel Kingsley Darkwah, Puspa Aryal, Saidulu Todeti, Jared Kenik, Samuel Insall, V. Prakash Reddy, Chariklia Sotiriou-Leventis
Chemistry Faculty Research & Creative Works
There is a growing interest in developing safer and more effective decontaminating agents for organophosphate-based pesticides and nerve agents. In this study, we present an effective method for the nonaqueous decontamination of these compounds using small-molecule-based decontaminating agents under ambient conditions. Our approach utilizes aryl and heteroaryl carboxaldehyde hydrazones and hydrazides to effectively hydrolyze nerve agent simulants into their nontoxic degradation products. The effectiveness of this method was evaluated using a range of nerve agent simulants, including dimethyl 4-nitrophenyl phosphate (DMNP), dimethyl methyl phosphonate (DMMP), and triphenyl phosphate (TPhP). In the presence of the heteroaryl hydrazone, the rate of hydrolysis …
Epitaxial Electrodeposition Of Cu-Btc Metal-Organic Framework Thin Films Onto The (100), (110), And (111) Surfaces Of Single-Crystal Gold And Cuprous Oxide Buffer Layers, Xiaoting Zhang, John Z. Tubbesing, Jay A. Switzer
Epitaxial Electrodeposition Of Cu-Btc Metal-Organic Framework Thin Films Onto The (100), (110), And (111) Surfaces Of Single-Crystal Gold And Cuprous Oxide Buffer Layers, Xiaoting Zhang, John Z. Tubbesing, Jay A. Switzer
Chemistry Faculty Research & Creative Works
Metal-organic frameworks (MOFs) have well-defined pore structures. Epitaxial MOFs can produce films with uniform pore sizes and open porosity. However, the growth of epitaxial MOF thin films has remained a challenge. Herein, we demonstrate a cathodic electrodeposition method for the epitaxial growth of a well-known MOF material, copper (II)-benzene-1,3,5-tricarboxylate (Cu-BTC), from solution precursors. The epitaxial electrodeposition of Cu-BTC was achieved in a Cu (NO3)2-H3BTC-H2O2 bath using H2O2 reduction to deprotonate the H3BTC molecule. The Cu-BTC films can be grown to micrometer thicknesses with Faradaic efficiencies up …
Comparative Nitrene-Transfer Chemistry To Olefins Mediated By First-Row Transition Metal Catalysts Supported By A Pyridinophane Macrocycle With N4 Ligation, Himanshu Bhatia, Lillian P. Adams, Ingrid Cordsiemon, Suraj Kumar Sahoo, Amitava Choudhury, Thomas R. Cundari, Pericles Stavropoulos
Comparative Nitrene-Transfer Chemistry To Olefins Mediated By First-Row Transition Metal Catalysts Supported By A Pyridinophane Macrocycle With N4 Ligation, Himanshu Bhatia, Lillian P. Adams, Ingrid Cordsiemon, Suraj Kumar Sahoo, Amitava Choudhury, Thomas R. Cundari, Pericles Stavropoulos
Chemistry Faculty Research & Creative Works
A 12-membered pyridinophane scaffold containing two pyridine and two tertiary amine residues is examined as a prototype ligand (tBuN4) for supporting nitrene transfer to olefins. The known [(tBuN4)MII(MeCN)2]2+ (M = Mn, Fe, Co, and Ni) and [(tBuN4)CuI(MeCN)]+ cations are synthesized with the hexafluorophosphate counteranion. The aziridination of para-substituted styrenes with PhI=NTs (Ts = tosyl) in various solvents proved to be high yielding for the Cu(I) and Cu(II) reagents, in contrast to the modest efficacy of all other metals. For α-substituted styrenes, aziridination is accompanied by products of aziridine …
Visceral, Neural, And Immunotoxicity Of Per- And Polyfluoroalkyl Substances: A Mini Review, Pietro Martano, Samira Mahdi, Tong Zhou, Yasmin Barazandegan, Rebecca Iha, Hannah Do, Joel Burken, Paul Ki-Souk Nam, Qingbo Yang, Ruipu Mu
Visceral, Neural, And Immunotoxicity Of Per- And Polyfluoroalkyl Substances: A Mini Review, Pietro Martano, Samira Mahdi, Tong Zhou, Yasmin Barazandegan, Rebecca Iha, Hannah Do, Joel Burken, Paul Ki-Souk Nam, Qingbo Yang, Ruipu Mu
Chemistry Faculty Research & Creative Works
Per- and polyfluoroalkyl substances (PFASs) have gained significant attention due to their widespread distribution in the environment and potential adverse health effects. While ingestion, especially through contaminated drinking water, is considered the primary route of human exposure, recent research suggests that other pathways, such as inhalation and dermal absorption, also play a significant role. This review provides a concise overview of the toxicological impacts of both legacy and emerging PFASs, such as GenX and perfluoro butane sulfonic acid (PFBS), with a particular focus on their effects on the liver, kidneys, and immune and nervous systems, based on findings from recent …
A Promising Statistical Approach For Studying The Collisional Excitation Induced By Co: Application To The Cs-Co System, Amélie Godard Palluet, Richard Dawes, Ernesto Quintas-Sánchez, Adrian Batista-Planas, François Lique
A Promising Statistical Approach For Studying The Collisional Excitation Induced By Co: Application To The Cs-Co System, Amélie Godard Palluet, Richard Dawes, Ernesto Quintas-Sánchez, Adrian Batista-Planas, François Lique
Chemistry Faculty Research & Creative Works
The calculations of rate coefficients for the interpretation of molecular spectra are a recognized computationally expensive task. This is particularly true for media like comets, where the dominant species (CO, CO2, and H2O) have relatively high masses. Currently, no clear methodology exists to treat the collisional excitation of heavy species at low temperatures, thus limiting the number of collisional studies on such species. We present here a promising statistical approach to determine collisional rate coefficients of heavy systems as an alternative to fully quantum calculations when heavy projectiles such as CO are considered. This is illustrated …
The Influence Of Black Soldier Fly Residue On Watermelon Growth And The Properties Of A Coarse-Textured Ultisol, Benedict Onyebuchi Unagwu, Chidiebere Fransica Odu, Chinedu Felix Amuji, Michael Onyedika Eze, Nancy Ekene Ebido, Chidike Ude Abara, Chioma Rosita Igboka, Uchechukwu Paschal Chukwudi
The Influence Of Black Soldier Fly Residue On Watermelon Growth And The Properties Of A Coarse-Textured Ultisol, Benedict Onyebuchi Unagwu, Chidiebere Fransica Odu, Chinedu Felix Amuji, Michael Onyedika Eze, Nancy Ekene Ebido, Chidike Ude Abara, Chioma Rosita Igboka, Uchechukwu Paschal Chukwudi
Chemistry Faculty Research & Creative Works
Improving the fertility status of nutrient-depleted soils is critical to achieving food security. The negative effects of chemical fertilizers on soils necessitate the global quest for eco-friendly, effective, and sustainable alternatives. This work assessed the effect of black soldier fly (BSF) residue application on soil properties and watermelon growth. The study was set up in a completely randomized design with six replications. The treatments were BSF1 (BSF applied at 10 t ha−1), BSF2 (20 t ha−1), BSF3 (30 t ha−1), and control. The plant data collected in this study were vine length, leaf width, …
The Nitrogen-Vacancy-Nitrogen Color Center: A Ubiquitous Visible And Near-Infrared-Ii Quantum Emitter In Nitrogen-Doped Diamond, Brett C. Johnson, Mitchell O. De Vries, Alexander J. Healey, Marco Capelli, Anjay Manian, Giannis Thalassinos, Amanda N. Abraham, Harini Hapuarachchi, Tingpeng Luo, Vadym N. Mochalin, Jan Jeske, Jared H. Cole, Salvy Russo
The Nitrogen-Vacancy-Nitrogen Color Center: A Ubiquitous Visible And Near-Infrared-Ii Quantum Emitter In Nitrogen-Doped Diamond, Brett C. Johnson, Mitchell O. De Vries, Alexander J. Healey, Marco Capelli, Anjay Manian, Giannis Thalassinos, Amanda N. Abraham, Harini Hapuarachchi, Tingpeng Luo, Vadym N. Mochalin, Jan Jeske, Jared H. Cole, Salvy Russo
Chemistry Faculty Research & Creative Works
Photoluminescent defects in diamond, such as the nitrogen-vacancy (NV) color center, are at the forefront of emerging optical quantum technologies. Most emit in the visible and near-infrared spectral region below 1000 nm (NIR-I), limiting their applications in photonics, fiber communications, and biology. Here, we show that the nitrogen-vacancy-nitrogen (N2V) center, which emits in the visible and near-infrared-II (NIR-II, 1000-1700 nm), is ubiquitous in as-synthesized and processed nitrogen-doped diamond, ranging from bulk samples to nanoparticles. We demonstrate that N2V is also present in commercially available state-of-the-art NV diamond sensing chips made via chemical vapor deposition (CVD). In high-pressure high-temperature (HPHT) diamonds, …
A Pure Rotational Spectroscopic Study Of Two Nearly-Equivalent Structures Of Hexafluoroacetone Imine, (Cf3)C=Nh, Daniel A. Obenchain, Beppo Hartwig, Daniel J. Frohman, Garry S. Grubbs, B. E. Long, Wallace C. Pringle, Stewart E. Novick, S. A. Cooke
A Pure Rotational Spectroscopic Study Of Two Nearly-Equivalent Structures Of Hexafluoroacetone Imine, (Cf3)C=Nh, Daniel A. Obenchain, Beppo Hartwig, Daniel J. Frohman, Garry S. Grubbs, B. E. Long, Wallace C. Pringle, Stewart E. Novick, S. A. Cooke
Chemistry Faculty Research & Creative Works
Rotational spectra for hexafluoroacetone imine, the singly substituted 13C isotopologues, and the 15N isotopologue, have been recorded using both cavity and chirped pulse Fourier transform microwave spectrometers. The spectra observed present as being doubled with separations between each pair of transitions being on the order of a few tens of kilohertz which is consistent with a large amplitude motion producing two torsional substates. The observed splitting is most likely due to the combined motions of the CF3 groups, for which the calculated barrier is small. However, no transitions between states could be observed and, similarly, no Coriolis coupling parameters …
Systematic Characterization Of The Homogeneous And Heterogeneous Hydrogen Halide Dimers, Yuan Xue, Gregory S. Tschumper
Systematic Characterization Of The Homogeneous And Heterogeneous Hydrogen Halide Dimers, Yuan Xue, Gregory S. Tschumper
Chemistry Faculty Research & Creative Works
This study systematically characterizes the four homogeneous and six heterogeneous hydrogen-bonded dimers formed by hydrogen halide pairs (HX/HY where X, Y = F, Cl, Br, and I). The notation HX⋯HY indicates the direction of the hydrogen bond from the HY donor to the HX acceptor. All stationary points reported for these ten dimer systems are fully optimized utilizing the MP2 and CCSD(T) ab initio methods in conjunction with quadruple-ζ correlation-consistent basis sets augmented with diffuse functions, and their nature is verified by harmonic vibrational frequency computations. The electronic dissociation energies (De) for all ten global minima are evaluated near the …
Detection Of Co2 Locally Generated By Formate Dehydrogenase Using Carbonate Ion-Selective Micropipette Electrodes, Seol Baek, Salvador Gutierrez-Portocarrero, Rokas Gerulskis, Shelley D. Minteer, Sean R. German, Henry S. White
Detection Of Co2 Locally Generated By Formate Dehydrogenase Using Carbonate Ion-Selective Micropipette Electrodes, Seol Baek, Salvador Gutierrez-Portocarrero, Rokas Gerulskis, Shelley D. Minteer, Sean R. German, Henry S. White
Chemistry Faculty Research & Creative Works
Many technologies involve immobilizing catalysts such as enzymes on surfaces, and the catalytic activities or functional efficiencies of these surface-bound catalysts can vary depending on orientations, localized binding sites, active sites, and intrinsic molecular nature. Accurate and rapid quantification of reaction products from surface-immobilized catalysts is crucial for understanding the selectivity, mechanisms, and reaction dynamics of catalytic systems and for revealing heterogeneous catalytic activities and reaction sites for applications such as biosensors and energy conversion/generation systems. Here, we demonstrate the feasibility of localized enzymatic activity measurements using microscale carbon dioxide (CO2)-sensitive ion-selective electrode (ISE) pipettes (0.5-2.5 μm tip …