Chemistry Commons^™

Multiple Imputation For Robust Cluster Analysis To Address Missingness In Medical Data, Arnold Harder, Gayla R. Olbricht, Godwin Ekuma, Daniel B. Hier, Tayo Obafemi-Ajayi

Mathematics and Statistics Faculty Research & Creative Works

Cluster Analysis Has Been Applied To A Wide Range Of Problems As An Exploratory Tool To Enhance Knowledge Discovery. Clustering Aids Disease Subtyping, I.e. Identifying Homogeneous Patient Subgroups, In Medical Data. Missing Data Is A Common Problem In Medical Research And Could Bias Clustering Results If Not Properly Handled. Yet, Multiple Imputation Has Been Under-Utilized To Address Missingness, When Clustering Medical Data. Its Limited Integration In Clustering Of Medical Data, Despite The Known Advantages And Benefits Of Multiple Imputation, Could Be Attributed To Many Factors. This Includes Methodological Complexity, Difficulties In Pooling Results To Obtain A Consensus Clustering, Uncertainty Regarding …

Boosting The Microbial Electrosynthesis Of Formate By Shewanella Oneidensis Mr-1 With An Ionic Liquid Cosolvent, Ashwini Dantanarayana, Wassim El Housseini, Kevin Beaver, Monica Brachi, Timothy P. Mcfadden, Shelley D. Minteer

Chemistry Faculty Research & Creative Works

Microbial electrosynthesis (MES) is a rapidly growing technology at the forefront of sustainable chemistry, leveraging the ability of microorganisms to catalyze electrochemical reactions to synthesize valuable compounds from renewable energy sources. The reduction of CO₂ is a major target application for MES, but research in this area has been stifled, especially with the use of direct electron transfer (DET)-based microbial systems. The major fundamental hurdle that needs to be overcome is the low efficiency of CO₂ reduction largely attributed to minimal microbial access to CO₂ owing to its low solubility in the electrolyte. With their tunable physical …

Selected Trace Element Uptake By Rice Grain As Affected By Soil Arsenic, Water Management And Cultivar -A Field Investigation, Eric M. Farrow, Jianmin Wang, Honglan Shi, John Yang, Bin Hua, Baolin Deng

Chemistry Faculty Research & Creative Works

Accumulation of arsenic (As) in rice grain was reported in many regions of the world, including the United States, which has been a threat to human health. This field research investigated the grain as accumulation and its relationship with the uptake of selenium (Se), molybdenum (Mo), and cadmium (Cd) in soils with and without monosodium methane arsonate (MSMA) amended, as effects of selected rice cultivars and water management. Results indicated that MSMA increased the accumulation of as and Se but decreased Mo for all six cultivars under four irrigation management. MSMA also increased grain-Cd in some cultivars. in no MSMA-amended …

A Comparative Study Of Cationic Copper(I) Reagents Supported By Bipodal Tetramethylguanidinyl-Containing Ligands As Nitrene-Transfer Catalysts, Suraj Kumar Sahoo, Brent Harfmann, Himanshu Bhatia, Harish Singh, Srikanth Balijapelly, Amitava Choudhury, Pericles Stavropoulos

Chemistry Faculty Research & Creative Works

The Bipodal Compounds [(TMG2biphenN-R)CuI-NCMe](PF6) (R = Me, Ar (4-CF3Ph-)) And [(TMG2biphenN-Me)CuI-I] Have Been Synthesized With Ligands That Feature A Diarylmethyl- And Triaryl-Amine Framework And Superbasic Tetramethylguanidinyl Residues (TMG). The Cationic Cu(I) Sites Mediate Catalytic Nitrene-Transfer Reactions Between The Imidoiodinane PhI = NTs (Ts = Tosyl) And A Panel Of Styrenes In MeCN, To Afford Aziridines, Demonstrating Comparable Reactivity Profiles. The Copper Reagents Have Been Further Explored To Execute C-H Amination Reactions With A Variety Of Aliphatic And Aromatic Hydrocarbons And Two Distinct Nitrene Sources PhI = NTs And PhI = NTces (Tces = 2,2,2-Trichloroethylsulfamate) In Benzene/HFIP (10:2 V/v). Good Yields …

Solar Enhanced Oxygen Evolution Reaction With Transition Metal Telluride, Harish Singh, Taishi Higuchi-Roos, Fabrice Roncoroni, David Prendergast, Manashi Nath

Chemistry Faculty Research & Creative Works

The Photo-Enhanced Electrocatalytic Method of Oxygen Evolution Reaction (OER) Shows Promise for Enhancing the Effectiveness of Clear Energy Generation through Water Splitting by using Renewable and Sustainable Source of Energy. However, Despite Benefits of Photo electrocatalytic (PEC) Water Splitting, its Uses Are Constrained by its Low Efficiency as a Result of Charge Carrier Recombination, a Large overpotential, and Sluggish Reaction Kinetics. Here, We Illustrate that Nickel Telluride (NiTe) Synthesized by Hydrothermal Methods Can Function as an Extremely Effective Photo-Coupled Electrochemical Oxygen Evolution Reaction (POER) Catalyst. in This Study, NiTe Was Synthesized by Hydrothermal Method at 145°C within Just an Hour …

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 …

Perfect Polar Alignment Of Parallel Beloamphiphile Layers: Improved Structural Design Bias Realized In Ferroelectric Crystals Of The Novel “Methoxyphenyl Series Of Acetophenone Azines”, Harmeet Bhoday, Nathan Knotts, Rainer Glaser

Chemistry Faculty Research & Creative Works

An Improved Design Is Described For Ferroelectric Crystals And Implemented With The "Methoxyphenyl Series" Of Acetophenone Azines, (MeO−Ph, Y)-Azines With Y=F (1), Cl (2), Br (3), Or I (4). The Crystal Structures Of These Azines Exhibit Polar Stacking Of Parallel Beloamphiphile Monolayers (PBAMs). Azines 1, 3, And 4 Form True Racemates Whereas Chloroazine 2 Crystallizes As A Kryptoracemate. Azines 1–4 Are Helical Because Of The N−N Bond Conformation. In True Racemates The Molecules Of Opposite Helicity (M And P) Are Enantiomers A(M) And A*(P) While In Kryptoracemates They Are Diastereomers A(M) And B*(P). The Stacking Mode Of PBAMs Is Influenced …

The Effect Of Nanomorphology As Quantified Via The K-Index On The Drug Delivery Properties Of Isocyanate-Derived Aerogels, Stephen Y. Owusu, A. B.M.Shaheen Ud Doulah, Vaibhav A. Edlabadkar, Kamden J. George, Chariklia Sotiriou-Leventis

Chemistry Faculty Research & Creative Works

This study explores the potential to predict the drug-loading and release profiles of aerogels based on their morphologies: a milestone in drug delivery research, which can help save time and cost in formulating new aerogel drug carriers and cut-down evaluation of the drug delivery capabilities of aerogels to a few experimental runs. Polyurea (PUA) and poly(isocyanurate-urethane) (PIR-PUR) aerogels were used as model systems, while 5-fluorouracil (5-FU) and paracetamol (PM) were used as model drugs. These model systems were chosen because they can be synthesized into different morphologies, which can be quantified by the so-called K-index (water contact angle divided by …

Selected Trace Element Uptake By Rice Grain As Affected By Soil Arsenic, Water Management And Cultivar -A Field Investigation, Eric M. Farrow, Jianmin Wang, Honglan Shi, John Yang, Bin Hua, Baolin Deng

Chemistry Faculty Research & Creative Works

Accumulation of arsenic (As) in rice grain was reported in many regions of the world, including the United States, which has been a threat to human health. This field research investigated the grain As accumulation and its relationship with the uptake of selenium (Se), molybdenum (Mo), and cadmium (Cd) in soils with and without monosodium methane arsonate (MSMA) amended, as effects of selected rice cultivars and water management. Results indicated that MSMA increased the accumulation of As and Se but decreased Mo for all six cultivars under four irrigation management. MSMA also increased grain-Cd in some cultivars. In no MSMA-amended …

High-Capacity Anode For Sodium-Ion Batteries Using Hard Carbons Derived From Polyurea-Cross-Linked Silica Xerogel Powders, Santhoshkumar Sundaramoorthy, Rushi U. Soni, Stephen Yaw Owusu, Sutapa Bhattacharya, A. B.M.Shaheen Ud Doulah, Vaibhav A. Edlabadkar, Chariklia Sotiriou-Leventis, Amitava Choudhury

Chemistry Faculty Research & Creative Works

In this article, we demonstrated carbon aerogel-silica composites derived from polyurea-cross-linked silica xerogel powders (C-PUA@silica) as anodes for Na-ion batteries. These xerogel-derived hard carbons with embedded silica showed a stable high capacity. Of the several hard carbon samples derived at different temperatures, the pyrolyzed sample at 800 °C (C-PUA@silica-800) showed a high capacity of 236 mAh/g at a current density of 10 mA/g and a stable cycle-life at 200 mAh/g. The galvanostatic charge-discharge curves displayed a sloping voltage profile reminiscent of the adsorption mechanism of Na+ storage. On the other hand, higher temperature-pyrolyzed samples at 1300 °C (C-PUA@silica-1300) displayed a …

Polar Stacking Of Dipole Parallel-Aligned Monolayers Of Unsymmetrical 1,4-Diphenyl-1,3-Butadienes Creates Nonlinear Optical Materials: Insights From Experiments Guide Structure Assignments, Harmeet Bhoday, Justin Nulsen, Steven P. Kelley, Rainer Glaser

Chemistry Faculty Research & Creative Works

A series of 1-(4′-halophenyl)-4-(4″-methoxyphenyl) buta-1,3-dienes, (H, MeO, Y)-1,4-diphenylbutadienes with halogens Y = F (1), Cl (2), Br (3), and I (4) are described. Crystal structure analysis establishes that 1-4 present a new class of highly dipole parallel-aligned polar organic molecular materials for nonlinear optics (NLO). Building on previous studies of polar crystals of unsymmetrical acetophenone azines, (R, X, Y)-azines, X-Ph-CR═N-N═CR-Ph-Y (R = Me; X = R'O, PhO, R'OPh; Y = F, Cl, Br, I), we suspected that the all-carbon analogs (R, R'O, Y)-1,4-diphenylbutadienes, R'O-Ph-CR═CH-CH═CR-Ph-Y, could crystallize with polar lattices and feature stronger NLO effects because of their improved conjugation and …

Dna Origami-Assisted Regioselective Organization Of Anisotropic Gold Nanotriangle Clusters, Wenyan Liu, Prashant Gupta, Yuwei Zhang, Krishna Thapa, Srikanth Singamaneni, Risheng Wang

Chemistry Faculty Research & Creative Works

The manipulation of anisotropic nanoparticles, such as gold nanorods and nano prisms, has attracted great attention in nanotechnology due to their sensitive geometry-dependent properties. However. traditional synthesis and assembly methods for these particles face challenges in size uniformity and higher-order structuring. To address these limitations, this study presents a strategy using DNA origami triangles, not just as templates, but as encapsulating agents for gold nanotriangles (AuNTs). This method enables the construction of diverse nanoparticle clusters with precisely controlled distance and orientation. The formed clusters exhibit unique optical characteristics, demonstrated by UV-visible spectroscopy and supported by finite-difference time domain (FDTD) simulations. …

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

Geosciences and Geological and Petroleum Engineering Faculty Research & Creative Works

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

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, …

Design, Synthesis, And Characterization Of Complex Chalcogenides For Energy Storage And Energy Conversion Applications, Srikanth Balijapelly

Doctoral Dissertations

"Through this investigation, complex chalcogenides with the combination of main group metals, transition metals, and rare earth metals have been synthesized using the building block approach and their structure-property relationships are evaluated. The main emphasis of research is on rationally designing new materials for applications in sodium and lithium ion conducting solid electrolytes, cathodes, thermoelectrics, and nonlinear optics. Along with the experimental studies, theoretical calculations are also employed to better understand the physicochemical properties of the synthesized compounds.

The first part of the research will discuss designing alkali ion containing complex chalcogenides using the building block approach. This investigation resulted …

Advanced Mass Spectrometry Method Development And Applications For Assessment Of Traumatic Brain Injury And Legionella Pneumophila Dissinfection With Copper, Austin Chase Sigler

Doctoral Dissertations

"Pathological processes often involve complex biochemical changes which can be assessed using advanced mass spectrometry. In this present dissertation, two fields were studied: traumatic brain injury (TBI), and water contamination by L. pneumophilia. TBI is a pressing public health concern for which current clinical tools remain inadequate. We present newly developed mass spectrometric methods to access metabolites associated with blast induced TBI. We applied these methods to the biofluids of soldiers conducting explosives training. Significant changes in several metabolites were observed between pre- and post-blast specimens, including changes that increased with repeated exposure. These changes point to the possibility of …

Catalytic Control Of The Nanomorphology And Mechanical Properties Of Aliphatic Shape-Memory Aerogels, A B M Shaheen Ud Doulah

Doctoral Dissertations

"Shape-memory poly(isocyanurate-urethane) (PIR-PUR) aerogels are nanoporous solids that can return to their original shape after being compressed, through a heating actuation step. This thesis compares the effectiveness of various metal ions as catalysts in the formation of PIR-PUR aerogels, and explores the correlation between catalytic activity, nanomorphology, and mechanical properties of the resulting aerogels. The gelation rate was found to increase from Fe to Cu and then decline from Cu to Ga in the periodic table. CuCl₂ was found to be the fastest catalyst, and FeCl₃ the slowest. The morphology of the aerogels changed from bicontinuous to spheroidal …

Analytical Methods For Monitoring Traumatic Brain Injury Biomarkers/Treatment And Pharmaceutical Residual Solvents, Olajide Philip Adetunji

Doctoral Dissertations

"The development of highly sensitive and efficient analytical methods utilizing advanced instrumentation is necessary to help improve disease diagnosis and therapeutics. A major neuro-consequence of traumatic brain injury (TBI) is oxidative stress from the generation of reactive oxygen species and the depletion of antioxidant defenses. Alteration in concentrations of certain small molecules also occurs with the disease progression and can help understand TBI pathophysiology. Two analytical methods employing liquid chromatography with tandem mass spectrometry (LC-MS/MS) were developed and validated to monitor the potential small-molecule TBI biomarkers at sub-ppb levels. Subsequently, the neuroprotective effect of an antioxidant prodrug, N-acetylcysteine amide (NACA), …

Chirality Determination Using Three-Wave Mixing Microwave Spectroscopy, Nicole Taylor Moon

Doctoral Dissertations

"Rotational spectroscopy has established itself as a reliable gas-phase spectroscopic technique for the structural determination of molecules. This reliability has stemmed from both advancements in microwave technology and a willingness from the community to push the boundaries of the field. In this dissertation, the boundaries are tested in both how well the technique can determine the structure of molecules exhibiting large amplitude motion and through chirality determination. The first half of this dissertation explores the use of deep averaging to determine the structure of silicon containing molecules in collaboration with Dr. Guirgis from the College of Charleston. For each of …

Understanding Catalyst Design Principles In Transition Metal Mixed Anionic Chalcogenides For Electrocatalytic Energy Conversion, Ibrahim Abdullahi

Doctoral Dissertations

"This research focused on the synthetic design of transition metal mixed anionic chalcogenide catalysts containing various ligand types around the central metal atom (chalcogen anion and chalcogen-based organic ligand) generating diverse crystal structure types applied for water splitting and carbon dioxide reduction reactions (CO₂RR).

A series of catalysts were synthesized starting with isolated metal complexes (ME_n) with a central metal core (M = Co, Ni, Cu, and Cr) through molecular clusters, to bulk nanostructured solids of similar M-E coordination. Bis(dichalcogenoimidodiphosphinato) were employed as ligands in the metal complexes, and anionic chalcogen (E = S, Se, and …

Highly Dipole-Parallel Aligned Nonlinear Optical Organic Molecular Crystalline Materials: Rational Design, Experimental And Theoretical Studies Of Supramolecular Structures And Non-Covalent Interactions, Harmeet Singh Bhoday

Doctoral Dissertations

Highly dipole-parallel aligned donor-acceptor substituted organic molecules are attractive for a wide array of applications, including nonlinear optics. However, only a limited number of crystals are known to adopt polar non-centrosymmetric space groups. The concepts guiding the fabrication of these polar materials have been described. The study focused on unsymmetrical donor-acceptor substituted azines and butadiene's. An improved design over (MeO, Y)-azines led to the realization of three crystals perfectly aligned in dipole parallel orientation for (PhO, Y)-azines with Y = Cl, Br, I, and one nearly perfectly aligned crystal for Y = F (Paper I). The unique bonding properties associated …

Resonance Raman Spectra And Excited State Properties Of Methyl Viologen And Its Radical Cation From Time-Dependent Density Functional Theory, Umut Ozuguzel, Adelia J.A. Aquino, Reed Nieman, Shelley D. Minteer, Carol Korzeniewski

Chemistry Faculty Research & Creative Works

Time-dependent density functional theory (TDDFT) was applied to gain insights into the electronic and vibrational spectroscopic properties of an important electron transport mediator, methyl viologen (MV2+). an organic dication, MV2+ has numerous applications in electrochemistry that include energy conversion and storage, environmental remediation, and chemical sensing and electrosynthesis. MV2+ is easily reduced by a single electron transfer to form a radical cation species (MV•+), which has an intense UV–visible absorption near 600 nm. the redox properties of the MV2+/MV•+ couple and light-sensitivity of MV•+ have made the system appealing for photo-electrochemical energy conversion (e.g., solar hydrogen generation from water) and …

Insight Into The Binding Of Argon To Cyclic Water Clusters From Symmetry-Adapted Perturbation Theory, Carly A. Rock, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

This work systematically examines the interactions between a single argon atom and the edges and faces of cyclic H (Formula presented.) O clusters containing three–five water molecules (Ar(H (Formula presented.) O) (Formula presented.)). Full geometry optimizations and subsequent harmonic vibrational frequency computations were performed using MP2 with a triple- (Formula presented.) correlation consistent basis set augmented with diffuse functions on the heavy atoms (cc-pVTZ for H and aug-cc-pVTZ for O and Ar; denoted as haTZ). Optimized structures and harmonic vibrational frequencies were also obtained with the two-body–many-body (2b:Mb) and three-body–many-body (3b:Mb) techniques; here, high-level CCSD(T) computations capture up through the …

Bioelectrocatalytic Synthesis: Concepts And Applications, Dylan G. Boucher, Emily Carroll, Zachary A. Nguyen, Rohit G. Jadhav, Olja Simoska, Kevin Beaver, Shelley D. Minteer

Chemistry Faculty Research & Creative Works

Bio electrocatalytic synthesis is the conversion of electrical energy into value-added products using biocatalysts. These methods merge the specificity and selectivity of biocatalysis and energy-related electrocatalysis to address challenges in the sustainable synthesis of pharmaceuticals, commodity chemicals, fuels, feedstocks and fertilizers. However, the specialized experimental setups and domain knowledge for bio electrocatalysis pose a significant barrier to adoption. This review introduces key concepts of bioelectrosynthetic systems. We provide a tutorial on the methods of biocatalyst utilization, the setup of bioelectrosynthetic cells, and the analytical methods for assessing bio electrocatalysts. Key applications of bio electrosynthesis in ammonia production and small-molecule synthesis …

Fabrication Process Independent And Robust Aggregation Of Detonation Nanodiamonds In Aqueous Media, Inga C. Kuschnerus, Haotian Wen, Xinrui Zeng, Yee Yee Khine, Juanfang Ruan, Chun Jen Su, U. Ser Jeng, Hugues A. Girard, Jean Charles Arnault, Eiji Ōsawa, Olga Shenderova, Vadym Mochalin, Ming Liu, Masahiro Nishikawa

Chemistry Faculty Research & Creative Works

In the past detonation nanodiamonds (DNDs), sized 3–5 nm, have been praised for their colloidal stability in aqueous media, thereby attracting vast interest in a wide range of applications including nanomedicine. More recent studies have challenged the consensus that DNDs are monodispersed after their fabrication process, with their aggregate formation dynamics poorly understood. Here we reveal that DNDs in aqueous solution, regardless of their post-synthesis de-agglomeration and purification methods, exhibit hierarchical aggregation structures consisting of chain-like and cluster aggregate morphologies. With a novel characterization approach combining machine learning with direct cryo-transmission electron microscopy and with X-ray scattering and vibrational spectroscopy, …

Oxidative Stress In Health And Disease, V. Prakash Reddy

Chemistry Faculty Research & Creative Works

Oxidative stress, resulting from the excessive intracellular accumulation of reactive oxygen species (ROS), reactive nitrogen species (RNS), and other free radical species, contributes to the onset and progression of various diseases, including diabetes, obesity, diabetic nephropathy, diabetic neuropathy, and neurological diseases, such as Alzheimer's disease (AD), amyotrophic lateral sclerosis (ALS), and Parkinson's disease (PD). Oxidative stress is also implicated in cardiovascular disease and cancer. Exacerbated oxidative stress leads to the accelerated formation of advanced glycation end products (AGEs), a complex mixture of crosslinked proteins and protein modifications. Relatively high levels of AGEs are generated in diabetes, obesity, AD, and other …

Ab Initio Quantum Scattering Calculations And A New Potential Energy Surface For The Hcl(X¹Σ+)-O2( X 3 Σ G − ) System: Collision-Induced Line Shape Parameters For O2-Perturbed R(0) 0-0 Line In H35cl, Artur Olejnik, Hubert Jóźwiak, Maciej Gancewski, Ernesto Quintas-Sánchez, Richard Dawes, Piotr Wcisło

Chemistry Faculty Research & Creative Works

The Remote Sensing of Abundance and Properties of HCl—the Main Atmospheric Reservoir of Cl Atoms that Directly Participate in Ozone Depletion—is Important for Monitoring the Partitioning of Chlorine between "Ozone-Depleting" and "Reservoir" Species. Such Remote Studies Require Knowledge of the Shapes of Molecular Resonances of HCl, Which Are Perturbed by Collisions with the Molecules of the Surrounding Air. in This Work, We Report the First Fully Quantum Calculations of Collisional Perturbations of the Shape of a Pure Rotational Line in H35Cl Perturbed by an Air-Relevant Molecule [As the First Model System We Choose the R(0) Line in HCl Perturbed by …

Modulation Of Electrocatalytic Activity By Tuning Anion Electronegativity: Case Study With Copper Chalcogenides, Harish Singh, David Prendergast, Manashi Nath

Chemistry Faculty Research & Creative Works

Anion-tuning in metallic chalcogenides has been shown to have a significant impact on their electrocatalytic ability for overall water splitting. In this article, copper-based chalcogenides (Cu2 X, X= O, S, Se, and Te) have been systematically studied to examine the effect of decreasing anion electronegativity and increasing covalency on the electrocatalytic performance. Among the copper chalcogenides, Cu2Te has the highest oxygen evolution reaction (OER) activity and can sustain high current density of 10 and 50 mA cm−2 for 12 h. The difference in intrinsic catalytic activity of these chalcogenide surfaces have been also probed through density functional theory calculations, which …

Ambient Processed Rgo/Ti3cntx Mxene Thin Film With High Oxidation Stability, Photosensitivity, And Self-Cleaning Potential, Muhammad Abiyyu Kenichi Purbayanto, Dominika Bury, Madhurya Chandel, Zhila Dehghan Shahrak, Vadym Mochalin, Anna Wójcik, Dorota Moszczyńska, Anita Wojciechowska, Anika Tabassum, Michael Naguib, Agnieszka Maria Jastrzębska

Chemistry Faculty Research & Creative Works

Solution-Based Processing Offers Advantages for Producing Thin Films Due to Scalability, Low Cost, Simplicity, and Benignity to the Environment. Here, We Develop Conductive and Photoactivated Self-Cleaning Reduced Graphene Oxide (RGO)/Ti₃CNT_x MXene Thin Films Via Spin Coating under Ambient Conditions. the Addition of a Thin RGO Layer on Top of Ti₃CNT_x Resulted in Up to 45-Fold Improvement in the Environmental Stability of the Film Compared to the Bare Ti₃CNT_x Film. the Optimized RGO/Ti₃CNT_x Thin Film Exhibits an Optical Transmittance of 74% in the Visible Region of the Spectrum and …

Phenyl Acrylate-Based Cross-Linked Anion Exchange Membranes For Non-Aqueous Redox Flow Batteries, Md Motiur R. Mazumder, Rohit G. Jadhav, Shelley D. Minteer

Chemistry Faculty Research & Creative Works

Redox flow batteries (RFBs) are of recent interest to store harvested renewable energy for improving grid reliability and utilization. in this study, we synthesized and characterized a series of phenyl acrylate-Based UV-cross-linked anion exchange membranes (AEMs) and explored the performance of these AEMs in a model non-aqueous RFB under model conditions. Infrared spectroscopy was utilized to confirm the incorporation of ion carriers in the phenyl acrylate backbone. the electrochemical performance was compared with the commercial Fumasep membrane Fuma-375 based on high stability in non-aqueous solvents, high permeability to the charge-carrying ion, low resistance, low crossover of the redox-active molecules, and …