Chemistry Commons^™

Simulation And Improvement Of The Efficiency Of The Cfts Solar Cell Using Scaps-1d, Hardan T. Ghanem Dr., Ayed N. Saleh, Muaamer A. Kamil

Karbala International Journal of Modern Science

A simulation of the AZO/i-ZnO/CdS/CFTS solar cell was carried out using SCAPS software. The results were obtained (Voc=0.55 V, Jsc=6.2 mA/cm², FF=39 %, ɳ=1.35 %). Simulation results were compared with experimental research and we got convergence in the results (Voc=0.56 V, Jsc=6.5 mA/cm², FF=37 %, ɳ=1.37 %). The simulated solar cell is improved by increasing the doping concentration and thickness of the buffer and absorption layers. The efficiency of the solar cell was improved to ɳ=4.29%, fill factor FF=52.92%, open circuit voltage Voc=0.74 V and short circuit current Jsc=10.8 mA/cm²

Molecular Characterization Of Wild Pleurotus Ostreatus (Mw457626) And Evaluation Of Β-Glucans Polysaccharide Activities, Ghazwan Q. Hasan Ph.D., Shimal Y. Abdulhadi Ph.D.

Karbala International Journal of Modern Science

Pleurotus ostreatus is a common cultivated edible mushroom worldwide. The fruiting bodies of P. ostreatus is a rich source of a β-glucans polysaccharide. The current study aimed to investigate the effectiveness of β-glucans as a natural polysaccharide produced by P. ostreatus as an antioxidant, antimicrobial, and anticancer. The molecular identification of P. ostreatus isolate was confirmed by Internal Transcribed Spacer (ITS) sequence. The sequence alignment and phylogenetic evolutionary relationship of studied ITS sequence were performed against some deposited sequences in GenBank. The analysis of high-performance liquid chromatography (HPLC) as well as the result of fourier transform infrared spectroscopy …

Escherichia Coli Alanyl-Trna Synthetase Maintains Proofreading Activity And Translational Accuracy Under Oxidative Stress, Arundhati Kavoor, Paul Kelly, Michael Ibba

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Aminoacyl-tRNA synthetases (aaRSs) are enzymes that synthesize aminoacyl-tRNAs to facilitate translation of the genetic code. Quality control by aaRS proofreading and other mechanisms maintains translational accuracy, which promotes cellular viability. Systematic disruption of proofreading, as recently demonstrated for alanyl-tRNA synthetase (AlaRS), leads to dysregulation of the proteome and reduced viability. Recent studies showed that environmental challenges such as exposure to reactive oxygen species can also alter aaRS synthetic and proofreading functions, prompting us to investigate if oxidation might positively or negatively affect AlaRS activity. We found that while oxidation leads to modification of several residues in Escherichia coli AlaRS, unlike …

Synthesis Of Phosphonate-Based Diimide Ligands, Kenya V. Medina

Honors Program Theses and Research Projects

There has been a resurged interest in the synthesis of metal-organic frameworks because of their potential applications in energy production and drug delivery. Although diimides are insoluble in aqueous solutions, the addition of phosphonic acid allows the complex to be water soluble, which greatly increases their application. Therefore, the creation of a hybrid metal-organic complex by the addition of phosphonic groups to diimide ligands can result in a polar porous compound. In this project the ligand design included the use of dianhydrides including pyromellitic dianhydride, naphthalenetetracarboxylic dianhydride, perylenetetracarboxylic dianhydride, and biphenyl-tetracarboxylic acid dianhydride. These dianhydride precursors were refluxed under argon …

Phenanthrene: Establishing Lower And Upper Bounds To The Binding Energy Of A Very Weakly Bound Anion, Elisabeth Gruber, Siegfried Kollotzek, Stefan Bergmeister, Fabio Zappa, Milan Ončák, Paul Scheier, Olof E. Echt

Faculty Publications

Quite a few molecules do not form stable anions that survive the time needed for their detection; their electron affinities (EA) are either very small or negative. How does one measure the EA if the anion cannot be observed? Or, at least, can one establish lower and upper bounds to their EA? We propose two approaches that provide lower and upper bounds. We choose the phenanthrene (Ph) molecule whose EA is controversial. Through competition between helium evaporation and electron detachment in He_nPh^- clusters, formed in helium nanodroplets, we estimate the lower bound of the vertical detachment energy …

Speciation Of Diaryliodonium Salts In Solution And Their Reactivity Towards N-Nucleophiles (Phthalimide And Amines) And O-Nucleophiles (Phenols And Phenoxide), Souradeep Basu

Dissertations and Theses

Benzenoid rings are prevalent in pharmaceutical drug molecules, agrochemical molecules and even in some polymers used in electronic device. Aryl rings are often installed using metal catalysis, however, metal free arylations are known but limited. Diaryliodonium salts are novel electrophilic arylating agents. Herein, metal free N-arylation of phthalimide and diarylether formation using aryl(TMP)iodonium salts is described.

The structure of diaryliodonium salts has been primarily studied in either the solid state or in-silico. The structure and speciation of diaryliodonium salts in solution is not well explored. In this work evidence of dimer formation of aryl(Mes)iodonium salts in chloroform using …

Noninvasive Detection, Tracking, And Characterization Of Aerogel Implants Using Diagnostic Ultrasound, Sagar Ghimire, Martina Rodriguez Sala, Swetha Chandrasekaran, Grigorios Raptopoulos, Marcus Worsley, Patrina Paraskevopoulou, Nicholas Leventis, Firouzeh Sabri

Chemistry Faculty Research & Creative Works

Medical implants are routinely tracked and monitored using different techniques, such as MRI, X‐ray, and ultrasound. Due to the need for ionizing radiation, the two former methods pose a significant risk to tissue. Ultrasound imaging, however, is non‐invasive and presents no known risk to human tissue. Aerogels are an emerging material with great potential in biomedical implants. While qualitative observation of ultrasound images by experts can already provide a lot of infor-mation about the implants and the surrounding structures, this paper describes the development and study of two simple B‐Mode image analysis techniques based on attenuation measurements and echogenicity comparisons, …

On The Photostability Of Cyanuric Acid And Its Candidature As A Prebiotic Nucleobase, Luis A. Ortiz-Rodríguez, Sean J. Hoehn, Carlos E. Crespo-Hernández

Faculty Scholarship

Cyanuric acid is a triazine derivative that has been identified from reactions performed under prebiotic conditions and has been proposed as a prospective precursor of ancestral RNA. For cyanuric acid to have played a key role during the prebiotic era, it would have needed to survive the harsh electromagnetic radiation conditions reaching the Earth’s surface during prebiotic times (≥200 nm). Therefore, the photostability of cyanuric acid would have been crucial for its accumulation during the prebiotic era. To evaluate the putative photostability of cyanuric acid in water, in this contribution, we employed density functional theory (DFT) and its time-dependent variant …

Development And Evaluation Of A Survey To Measure Student Engagement At The Activity Level In General Chemistry, Nicole Naibert, Jack Barbera

Chemistry Faculty Publications and Presentations

Student engagement is an important consideration when incorporating active learning activities into a classroom. To facilitate the large-scale assessment of students’ engagement in activities, a survey measure must first be developed and evaluated. Therefore, the goal of this study was to create a self-report measure of student engagement for use with active learning activities in general chemistry classes. The Activity Engagement Survey (AcES) was modified from an existing survey of engagement of middle and high school science students that contained behavioral, cognitive, emotional, and social engagement items. Multiple rounds of response process interviews and factor analyses were used to modify …

Exploring Student Perceptions Of Behavioral, Cognitive, And Emotional Engagement At The Activity Level In General Chemistry, Nicole Naibert, Elizabeth Vaughan, Kylee M. Brevick, Jack Barbera

Chemistry Faculty Publications and Presentations

Although active learning strategies are being incorporated into many higher-education STEM courses, not all students benefit from these activities to the same extent. As these types of activities are designed to engage students in their learning, differences in student engagement may explain some of the differences in learning outcomes. However, before student engagement in active learning activities can be meaningfully measured using a self-report survey, it is important to evaluate if students perceive engagement similarly to the literature definitions on which these measures are based. Therefore, this study sought to explore students’ perceptions of the behavioral, cognitive, and emotional dimensions …

Editorial Board

Karbala International Journal of Modern Science

No abstract provided.

Elemental And Oxidized Mercury In The Atmosphere At Horsepool, Utah, January-July 2019, Seth Lyman

Browse all Datasets

This is a dataset of elemental and oxidized mercury in the ambient atmosphere at latitude 40.143° N and longitude 109.469° W. This is the location of the Horsepool monitoring station in the Uinta Basin, Utah. We collected these measurements using a dual-channel atmospheric mercury speciation instrument, which is described by Lyman, S. N., Gratz, L. E., Dunham-Cheatham, S. M., Gustin, M. S., & Luippold, A. (2020). Improvements to the accuracy of atmospheric oxidized mercury measurements. Environmental Science & Technology, 54(21), 13379-13388.

Multi-Walled Carbon Nanotube Supported Manganese Selenide As A Highly Active Bifunctional Oer And Orr Electrocatalyst, Harish Singh, Mckenzie Marley-Hines, Shatadru Chakravarty, Manashi Nath

Chemistry Faculty Research & Creative Works

Transition metal selenides have attracted intensive interest as cost-effective electrocatalysts for the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) because of the continuous thrust in sustainable energy conversion. In this article a Mn-based bifunctional electrocatalyst, MnSe, has been identified which shows efficient OER and ORR activity in alkaline medium. The catalytic activity could be further enhanced by using multiwalled carbon nanotubes (MWCNTs) which increases the charge transfer and electronic conductivity of the catalyst composite. This MnSe@MWCNT catalyst composite exhibits a very low overpotential of 290 mV at 10 mA cm⁻², which outperforms state-of-the-art RuO₂ as …

Epitaxial Electrodeposition Of Hole Transport Cuscn Nanorods On Au(111) At The Wafer Scale And Lift-Off To Produce Flexible And Transparent Foils, Bin Luo, Avishek Banik, Eric W. Bohannan, Jay A. Switzer

Chemistry Faculty Research & Creative Works

The wide bandgap p-type metal pseudohalide semiconductor copper(I) thiocyanate (CuSCN) can serve as a transparent hole transport layer in various opto-electronic applications such as perovsksite and organic solar cells and light-emitting diodes. The material deposits as one-dimensional CuSCN nanorod arrays, which are advantageous due to their high surface area and good charge transport properties. However, the growth of high-quality epitaxial CuSCN nanorods has remained a challenge. Here, we introduce a low cost and highly scalable room temperature procedure for producing epitaxial CuSCN nanorods on Au(111) by an electrochemical method. Epitaxial CuSCN grows on Au(111) with a high degree of in-plane …

A Cysteine Variant At An Allosteric Site Alters Mif Dynamics And Biological Function In Homo- And Heterotrimeric Assemblies, Erin Skeens, Georgios Pantouris, Dilip Shah, Ramu Manjula, Michael J. Ombrello, N. Karl Maluf, Vineet Bhandari, George P. Lisi, Elias J. Lolis

Pacific Faculty Work

Macrophage migration inhibitory factor (MIF) is an inflammatory protein with various non-overlapping functions. It is not only conserved in mammals, but it is found in parasites, fish, and plants. Human MIF is a homotrimer with an enzymatic cavity between two subunits with Pro1 as a catalytic base, activates the receptors CD74, CXCR2, and CXCR4, has functional interactions in the cytosol, and is reported to be a nuclease. There is a solvent channel down its 3-fold axis with a recently identified gating residue as an allosteric site important for regulating, to different extents, the enzymatic activity and CD74 binding and signaling. …

Decomposition Of Organic Peroxides And Hydrogen Peroxide By The Iron Thiolates And Related Complexes, Patrick H. Dussault, Andrew Olson

Department of Chemistry: Faculty Publications

Disclosed herein is a method of reducing or disproportionating peroxide, comprising combining an organic chalcogenide, an iron salt, and the peroxide in the presence of an additional reductant, which can be the organic chalcogenide. The method can be used to, e.g., prepare alcohols from peroxides and to disproportionate hydrogen peroxide into water and oxygen.

Electrochemical Estimations Of The Gold Nanoparticle Size Effect On Cysteine-Gold Oxidation,, E. Romanovskaia, P. Slovenský, M. Kalantarian, L. Laundry-Mottiar, V. Romanovski, M. Halama, M. Auinger, Yolanda S. Hedberg

Chemistry Publications

Gold nanoparticles are interesting for nanobiomedical applications, such as for drug delivery and as diagnostic imaging contrast agents. However, their stability and reactivity in-vivo are influenced by their surface properties and size. Here, we investigate the electrochemical oxidation of differently sized citrate-coated gold nanoparticles in the presence and absence of L-cysteine, a thiol-containing amino acid with high binding affinity to gold. We found that smaller sized (5, 10 nm) gold nanoparticles were significantly more susceptible to electrochemical L-cysteine interactions and/or L-cysteine-facilitated gold oxidation than larger (20, 50 nm) sized gold nanoparticles, both for the same mass and nominal surface area, …

A Microfluidic Approach For Synthesis And Kinetic Profiling Of Branched Gold Nanostructures, Qi Cai, Valentina Castagnola, Luca Boselli, Alirio Moura, Hender Lopez, Wei Zhang, João M. De Araújo, Kenneth A. Dawson

Articles

Automatized approaches for nanoparticle synthesis and characterization represent a great asset to their applicability in the biomedical field by improving reproducibility and standardization, which help to meet the selection criteria of regulatory authorities. The scaled-up production of nanoparticles with carefully defined characteristics, including intrinsic morphological features, and minimal intra-batch, batch-to-batch, and operator variability, is an urgent requirement to elevate nanotechnology towards more trustable biological and technological applications. In this work, microfluidic approaches were employed to achieve fast mixing and good reproducibility in synthesizing a variety of gold nanostructures. The microfluidic setup allowed exploiting spatial resolution to investigate the growth evolution …

Phosphomimetic Tyrosine Mutations In Spa47 Inhibit Type Three Secretion Atpase Activity And Shigella Virulence Phenotype, Koleton D. Hardy, Nicholas E. Dickenson

Chemistry and Biochemistry Faculty Publications

Shigella is a highly infectious human pathogen responsible for 269 million infections and 200,000 deaths per year. Shigella virulence is absolutely reliant on the injection of effector proteins into the host cell cytoplasm via its type three secretion system (T3SS). The protein Spa47 is a T3SS ATPase whose activity is essential for the proper function of the Shigella T3SS needle-like apparatus through which effectors are secreted. A phosphoproteomics study recently found several Shigella T3SS proteins, including Spa47, to be tyrosine phosphorylated, suggesting a means of regulating Spa47 enzymatic activity, T3SS function, and overall Shigella virulence. The work presented here employs …

Facile Synthetic Routes To Bridge-Functionalised Calix[4]Arenes, Angela Fong, Cameron L. Campbell, Silvia Huynh, Laura J. Mccormick Mcpherson, Simon J. Teat, Magnus W.P. Bebbington, Scott J. Dalgarno

Department of Chemistry and Biochemistry Faculty Scholarship and Creative Works

Ring-opening of furans at the equatorial methylene bridge positions of a calix[4]arene gives access to a range of new molecules (in good yield) that have widespread potential impact in supramolecular chemistry amongst other areas.

Ppld Is A De-N-Acetylase Of The Cell Wall Linkage Unit Of Streptococcal Rhamnopolysaccharides, Jeffrey S. Rush, Prakash Parajuli, Alessandro Ruda, Jian Li, Amol Arunrao Pohane, Svetlana Zamakhaeva, Mohammad M. Rahman, Jennifer C. Chang, Artemis Gogos, Cameron W. Kenner, Gérard Lambeau, Michael J. Federle, Konstantin V. Korotkov, Göran Widmalm, Natalia Korotkova

Molecular and Cellular Biochemistry Faculty Publications

The cell wall of the human bacterial pathogen Group A Streptococcus (GAS) consists of peptidoglycan decorated with the Lancefield group A carbohydrate (GAC). GAC is a promising target for the development of GAS vaccines. In this study, employing chemical, compositional, and NMR methods, we show that GAC is attached to peptidoglycan via glucosamine 1-phosphate. This structural feature makes the GAC-peptidoglycan linkage highly sensitive to cleavage by nitrous acid and resistant to mild acid conditions. Using this characteristic of the GAS cell wall, we identify PplD as a protein required for deacetylation of linkage N-acetylglucosamine (GlcNAc). X-ray structural analysis indicates …

Chemistry Matters February 2022, Otterbein University Chemistry Department

Chemistry Matters Department Newsletter

In this Issue:

Letter from the Chair, Faculty Scholarship, Chemistry in Action, Structural Methods in Chemistry, Summer Student Work, New Instrumentation Supports Student Learning, Post-COVID Adjustments in 2020 and Beyond, Otterbein University Students Benefit from Faculty Involvement in National Organizations, and Otterbein Student Chapter of ACS Nationally Recognized for the Second Year in a Row

College Of Natural Sciences Newsletter, February 2022, College Of Natural Sciences

College of Natural Sciences Newsletters and Reports

Volume 3, Issue 2

Page 1 Dean's Message
Page 2 Awards & Recognition
Page 3-4 Media Coverage of CNS
Page 5- 6 Local Boy Scouts Earn Their Chemistry Merit Badges
Page 7-8 Mount Vernon Teacher Wins 2022 South Dakota Outstanding Physical Science Teacher Award
Page 9 Middle Schoolers Visit SDSU
Page 10 Microbiology Club Tours POET
Page 11 53rd Geography Convention
Page 12 Open PRAIRIE Data

Special Issue: Microbiota-Gut-Brain Axis, Mark Obrenovich, Prakash Reddy

Chemistry Faculty Research & Creative Works

No abstract provided.

Collisional Excitation And Non-Lte Modeling Of Interstellar Chiral Propylene Oxide, Karlis Dzenis, Alexandre Faure, B. A. Mcguire, A. J. Remijan, P. J. Dagdigian, C. Rist, Richard Dawes, Ernesto Quintas-Sánchez, F. Lique, M. Hochlaf

Chemistry Faculty Research & Creative Works

The first set of theoretical rotational cross sections for propylene oxide (CH₃CHCH₂O) colliding with cold He atoms has been obtained at the full quantum level using a high-accuracy potential energy surface. By scaling the collision reduced mass, rotational rate coefficients for collisions with para-H₂ are deduced in the temperature range 5-30 K. These collisional coefficients are combined with radiative data in a non-LTE radiative transfer model in order to reproduce observations of propylene oxide made toward the Sagittarius B2(N) molecular cloud with the Green Bank and Parkes radio telescopes. The three detected absorption lines are …

Docking And Molecular Dynamic Of Microalgae Compounds As Potential Inhibitors Of Beta-Lactamase, Roberto Pestana-Nobles, Yani Aranguren-Diaz, Elwi Machado-Sierra, Juvenal Yosa, Nataly J. Galan-Freyle,, Laura X. Sepulveda-Montano, Daniel G. Kuroda, Leonardo C. Pacheco-Londono

Faculty Publications

Bacterial resistance is responsible for a wide variety of health problems, both in children and adults. The persistence of symptoms and infections are mainly treated with beta-lactam antibiotics. The increasing resistance to those antibiotics by bacterial pathogens generated the emergence of extended-spectrum beta-lactamases (ESBLs), an actual public health problem. This is due to rapid mutations of bacteria when exposed to antibiotics. In this case, beta-lactamases are enzymes used by bacteria to hydrolyze the beta-lactam rings present in the antibiotics. Therefore, it was necessary to explore novel molecules as potential beta-lactamases inhibitors to find antibacterial compounds against infection caused by ESBLs. …

Whole-Genome Sequencing And Rna-Seq Reveal Differences In Genetic Mechanism For Flowering Response Between Weedy Rice And Cultivated Rice, Richard S. Garcia, Sapphire Coronejo, Jonathan Concepcion, Prasanta K. Subudhi

Faculty Publications

Flowering is a key agronomic trait that influences adaptation and productivity. Previous studies have indicated the genetic complexity associated with the flowering response in a photoinsensitive weedy rice accession PSRR-1 despite the presence of a photosensitive allele of a key flowering gene Hd1. In this study, we used whole-genome and RNA sequencing data from both cultivated and weedy rice to add further insights. The de novo assembly of unaligned sequences predicted 225 genes, in which 45 were specific to PSRR-1, including two genes associated with flowering. Comparison of the variants in PSRR-1 with the 3K rice genome (RG) dataset identified …

Noninvasive Detection, Tracking, And Characterization Of Aerogel Implants Using Diagnostic Ultrasound, Sagar Ghimire, Martina Rodriguez Sala, Swetha Chandrasekaran, Grigorios Raptopoulos, Marcus Worsley, Patrina Paraskevopoulou, Nicholas Leventis, Firouzeh Sabri

Chemistry Faculty Research & Creative Works

Medical implants are routinely tracked and monitored using different techniques, such as MRI, X‐ray, and ultrasound. Due to the need for ionizing radiation, the two former methods pose a significant risk to tissue. Ultrasound imaging, however, is non‐invasive and presents no known risk to human tissue. Aerogels are an emerging material with great potential in biomedical implants. While qualitative observation of ultrasound images by experts can already provide a lot of infor-mation about the implants and the surrounding structures, this paper describes the development and study of two simple B‐Mode image analysis techniques based on attenuation measurements and echogenicity comparisons, …

Mir-4521 Plays A Tumor Repressive Role In Growth And Metastasis Of Hepatocarcinoma Cells By Suppressing Phosphorylation Of Fak/Akt Pathway Via Targeting Fam129a, Munawar Ayesha, Abbasi Majid, Dongting Zhao, Frederick T. Greenaway, Naimeng Yan, Qinlong Liu, Shuqing Liu, Ming Zhong Sun

Chemistry

Introduction: Globally, hepatocellular carcinoma (HCC) is the sixth most common malignancy and it has the fourth highest mortality. MicroRNAs play a significant part in biological processes in cell formation and advancement by targeting genes in many cancers including HCC. Objective: In the present study we examine the involvement of miR-4521 and FAM129A correlations in HCC occurrence and progression. Methods: Expression levels of miR-4521 and FAM129A in HCC tissues and cells were detected. Immunohistochemistry was carried out to detect expression of FAM129A, MMP9 and TIMP-1 in HCC tissues. Western blot assays were used to examine expression levels of different genes involve …

Collisional Excitation And Non-Lte Modeling Of Interstellar Chiral Propylene Oxide, Karlis Dzenis, Alexandre Faure, B. A. Mcguire, A. J. Remijan, P. J. Dagdigian, C. Rist, Richard Dawes, Ernesto Quintas-Sánchez, F. Lique, M. Hochlaf

Chemistry Faculty Research & Creative Works

The first set of theoretical rotational cross sections for propylene oxide (CH₃CHCH₂O) colliding with cold He atoms has been obtained at the full quantum level using a high-accuracy potential energy surface. By scaling the collision reduced mass, rotational rate coefficients for collisions with para-H2 are deduced in the temperature range 5-30 K. These collisional coefficients are combined with radiative data in a non-LTE radiative transfer model in order to reproduce observations of propylene oxide made toward the Sagittarius B2(N) molecular cloud with the Green Bank and Parkes radio telescopes. The three detected absorption lines are found …