Physical Sciences and Mathematics Commons^™

Data Set For "Atmospheric Aging Of Combustion-Derived Particles: Impact On Stable Free Radical Concentration And Its Ability To Produce Reactive Oxygen Species In Aqueous Media", Brian Majestic, Heather L. Runberg

Chemistry and Biochemistry: Data Sets

Environmentally persistent free radicals (EPFR) are an emerging pollutant found in soot particles. Understanding how these change as they move through the atmosphere is important to human health. Here, soot was generated in the laboratory and exposed to simulated sunlight. The concentrations and characteristics of EPFR in the soot was recorded. Additionally, formation of hydroxyl radical from the photoactivated soot was measured.

Gas-Phase Formation And Spectroscopic Characterization Of The Disubstituted Cyclopropenylidenes C-C3(C2h)2, C-C3(Cn)2, And C-C3(C2h)(Cn), Athena R. Flint, Alexandria G. Watrous, Brent R. Westbrook, Dev J. Patel, Ryan C. Fortenberry

Faculty and Student Publications

Aims. The detection of c-C3HC2H and possible future detection of c-C3HCN provide new molecules for reaction chemistry in the dense ISM where R-C2 and R-CN species are prevalent. Determination of chemically viable c-C3HC2H and c-C3HCN derivatives and their prominent spectral features can accelerate potential astrophysical detection for this chemical family. This work will characterize three such derivatives: c-C3(C2H)2, c-C3(CN)2, and c-C3(C2H)(CN).

Methods. Interstellar reaction pathways of small carbonaceous species are well-replicated through quantum chemical means. Highly-accurate cc-pVX Z-F12/CCSD(T)-F12 (X =D,T) calculations generate the energetics of chemical formation pathways as well as the basis for quartic force field and …

The Effects Of Salinity And Acetaminophen On The Aquatic Snail Physa Acuta, Michelle Sackey-Ansah, Megan Mackey, Daniel Elias, Jason Doll, Alyssa Brookhart

Journal of the South Carolina Academy of Science

Pharmaceuticals are increasingly detected in water bodies, and their presence can negatively impact aquatic organisms. This effect can be amplified when combined with increasing salinity in freshwater ecosystems. Acetaminophen is a widely used analgesic that is commonly found in river, streams, and waters where it is discharged directly. Therefore, organisms present in these locations (e.g., insects, snails, amphibians, and fish) are likely to be affected by acetaminophen. In this study, we determined the effects of elevated salinity (0.68 g/L), acetaminophen (500 µg/L) and combined elevated salinity (0.68 g/L) and acetaminophen (500 µg/L), on the growth, reproduction, and movement of the …

Pressure - Temperature Phase Diagram Of Crsite3, J L. Musfeldt, David Mandrus, Zhenxian Liu

Chemistry Publications and Other Works

van der Waals solids are well known to host remarkable phase diagrams with competing phases, unusual energy transfer processes, and elusive states of matter. Among this class of materials, chalcogenides have emerged as the most flexible and relevant platforms for unraveling charge-structure-function relationships. In order to explore the properties of complex chalcogenides under external stimuli, we measured the far infrared spectroscopic response of CrSiTe3 under extreme pressure-temperature conditions. Analysis of the 368 cm−1 Si-Te stretching mode and the manner in which it is screened by the closure of the indirect gap reveals that the insulator-metal transition takes place immediately after …

Bitumen Aging—Laboratory Simulation Methods Used In Practice And Selected Directions Of Research On New Methods, Paweł Czajkowski, Andrzej Przyjazny, Grzegorz Boczkaj

Natural Sciences Publications

Changes in the properties of bitumen binders that occur as a result of aging have a huge impact on the durability of products produced from them. In particular, asphalt pavements, which constitute the most common use of petroleum bitumen, are susceptible to damage resulting from the increasing stiffness of the bitumen during its life cycle. Increased stiffness of asphalt pavements reduces the pavement resistance to low-temperature cracks and fatigue cracks, ultimately leading to the loss of their functional properties and the need for road repair. The rate of changes in bitumen properties is influenced by many factors, the most important …

The Water, Ji Kim

Open Educational Resources

Water is everywhere, thus, we tend to take it for granted. However, access to clean water has been inequitable; climate change is threatening the sea water level, causing the acidification of ocean water. In this project, we will investigate the environmental and social issues related to clean water and its impacts on our life by reading articles, watching videos, and exploring activities.

Development Of Battery Materials To Function As Corrosion Protection On Car Body Plates, Tubagus Noor Rohmannudin, Sulistijono Sulistijono, Noval Adrinanda, Faridz Wira Dharma, Samuel Areliano

Journal of Materials Exploration and Findings

Most car bodies made for mass production are made from steel or aluminum. Both are strong metals, but steel is cheaper than aluminum and is more commonly used in lower-end cars for a broader consumer range. The weakness of steel compared to aluminum is that it is susceptible to corrosion under certain conditions, and thus it may deteriorate over time without proper care. To prevent corrosion, modern cars are coated with paint to prevent direct contact with the environment. As a second line of protection, a car battery can be connected to the body to create an impressed current cathodic …

Potential Of Biduri Fiber (Calotropis Gigantea) As Material For Oil Spill Absorbent, Anne Sukmawati, Wulan Septiani

Journal of Materials Exploration and Findings

Biduri fiber (Calotropis gigantea) is a natural hollow fiber with hydrophobic and oleophilic properties potentially used as oil spilled sorbent from seawater. This study aims to determine the absorption capacity and efficiency of the Biduri fiber and membrane to fuel oil. Measurement of oil absorption to seawater was carried out at various fiber weights (0.5-1.5 g), fiber composition (50-95%), contact time (10-90 minutes), temperature (30 and 50°C), and compared with commercial products. The results showed that the fiber weight variation of 0.5-1.5 g has an average absorption efficiency of 96.67%, and the highest absorption was obtained in a weight of …

Structural And Energetic Features Of Base–Base Stacking Contacts In Rna, Zakir Ali, Ambika Goyal, Ayush Jhunjhunwala, Abhijit Mitra, John F. Trant, Purshotam Sharma

Chemistry and Biochemistry Publications

Nucleobase π–π stacking is one of the crucial organizing interactions within three-dimensional (3D) RNA architectures. Characterizing the structural variability of these contacts in RNA crystal structures will help delineate their subtleties and their role in determining function. This analysis of different stacking geometries found in RNA X-ray crystal structures is the largest such survey to date; coupled with quantum-mechanical calculations on typical representatives of each possible stacking arrangement, we determined the distribution of stacking interaction energies. A total of 1,735,481 stacking contacts, spanning 359 of the 384 theoretically possible distinct stacking geometries, were identified. Our analysis reveals preferential occurrences of …

Influence Of Synthesis Conditions On The Physicochemical And Electrocatalytic Properties Of Non-Stoichiometric Ba2sr2la2ti4o12 Perovskites, Ofeliya Kostadinova, Iliyan Popov, Simeon M. Stankov, Hristo Kolev, Tamara Petkov

Karbala International Journal of Modern Science

Present work studies the influence of the pretreatment milling media (deionized water (BLTOS-H) and isopropanol (BLTOS-i)) on the surface characteristics, structure, chemical composition and catalytic activity of non-stoichiometric Ba2Sr2La2Ti4O12 perovskites. The IR spectroscopy and XRD analyses shows a difference in the structure and phase composition of the two materials. X-ray photoelectron spectroscopy detects a Ba2+- and La3+-enriched and Sr2+-depleted surface. The BLTOS-i sample appears to exhibit higher specific surface area (SSA) and pore volume in comparison to BLTOS-H. The electrochemical tests showed that BLTOS-H sample have similar behavior to platinum at current densi-ties up to 10 mA cm-2, while BLTOS-i …

The Boozi Device’S Effect On Aroma Compounds In Distilled Spirits, Drew Budner, Lindsey Bell, Katherine Thompson-Witrick

Journal of the South Carolina Academy of Science

The BooZi is a commercially available flavor-modifying device that claims to remove the negative flavor agents (congeners) from a number of different types of distilled spirits and wines. SPME was utilized for the extraction of the volatile and semi-volatile compounds within each sample. The analysis of the compounds found in the samples following exposure to the BooZi device were analyzed using a GC-MS. The most significant changes regarding the aroma profile of the distilled spirits were noticeable following 96 hours of exposure. The BooZi device was shown to be effective in reducing the concentration of a number of compounds, including …

Dual Ionic Liquid-Functionalized Cellulosic Materials: Thermal, Mechanical And Conductive Properties, Elizabeth Mcgrew, Kevin M. Miller Phd

Posters-at-the-Capitol

Cellulose, an inexpensive and renewable biomacromolecule, represents an intriguing synthetic foundation for new materials with task-specific properties. Here, we wish to report a synthetic route for functionalizing cellulose with a side chain containing two ionic liquid functional groups using azide-alkyne ‘click’ cyclization strategy, followed by quaternization of the two resulting heterocycles (1,2,3-triazole and imidazole). Through this functionalization strategy, the resulting cellulosic materials exhibited significant softening, with several glass transition (T_g) values observed below room temperature, indicating the amorphous nature of the materials, with the T_g dependent on both the length of the side chain and the …

Strategies For Identifying Important Residues In The Trna Modification Protein Trm732, Alex K. Mullins, Natalie N. Creech, Holly Funk, Michael Guy

Posters-at-the-Capitol

Post-transcriptional tRNA modifications are required for efficient protein translation. In yeast, the Trm7 methyltransferase forms a complex with Trm732 to modify tRNA at position 32. In humans, lack of the human homolog for Trm7, FTSJ1, causes intellectual disability. Little is known about the function of Trm732, although we have shown that one conserved motif in Trm732 is important for tRNA modification. We have identified other residues important for function using two strategies. First, we compared Trm732 proteins of different organisms using protein alignments to determine conserved regions to mutate for testing. We have generated four new Trm732 variants and have …

Electronic Transport Properties Of Spin-Crossover Polymer Plus Polyaniline Composites With Fe3O4 Nanoparticles, Esha Mishra, Waikiat Chin, Kayleigh A. Mcelveen, Thilini K. Ekanayaka, M. Zaid Zaz, Gauthami Viswan, Ruthi Zielinski, Alpha T. N'Diaye, David Shapiro, Rebecca Lai, Robert Streubel, Peter A. Dowben

Chemistry Department: Faculty Publications

Adding Fe₃O₄ nanoparticles to composites of [Fe(Htrz)₂(trz)](BF₄) spin-crossover polymer and polyaniline (PANI) drives a phase separation of both and restores the molecular structure and cooperative effects of the spin-crossover polymer without compromising the increased conductivity gained through the addition of PANI. We observe an increased on-off ratio for the DC conductivity owing to an enlarged off state resistivity and a 20 times larger AC conductivity of the on state compared with DC values. The Fe₃O₄ nanoparticles, primarily confined to the [Fe(Htrz)₂(trz)](BF₄) phase, are ferromagnetically coupled to …

Rotation-Inversion Isomerization Of Tertiary Carbamates: Potential Energy Surface Analysis Of Multi-Paths Isomerization Using Boltzmann Statistics, Brian Jameson, Rainer Glaser

Chemistry Faculty Research & Creative Works

The front cover artwork is provided by Prof. Rainer Glaser's group at the Missouri University of Science and Technology. The image shows one of four potential energy surfaces generated from our rotation-inversion study of tertiary carbamates and highlights two of the eight possible transition state pathways between two ensembles of E- and Z-minima. In the context of synthetic studies of fluorinated carbamates R₁ O-CO-N(R₂ )CH₂ CF3, we unexpectedly observed two sets of ¹³C NMR quartets for the CF₃ group and we needed to understand their origin. Read the full text of the Research Article at …

Rotation-Inversion Isomerization Of Tertiary Carbamates: Potential Energy Surface Analysis Of Multi-Paths Isomerization Using Boltzmann Statistics, Brian Jameson, Rainer Glaser

Chemistry Faculty Research & Creative Works

Potential energy surface (PES) analyses at the SMD[MP2/6–311++G(d,p)] level and higher-level energies up to MP4(fc,SDTQ) are reported for the fluorinated tertiary carbamate N-ethyl-N-(2,2,2-trifluoroethyl) methyl carbamate (VII) and its parent system N,N-dimethyl methyl carbamate (VI). Emphasis is placed on the analysis of the rotational barrier about the CN carbamate bond and its interplay with the hybridization of the N-lone pair (NLP). All rotational transition state (TS) structures were found by computation of 1D relaxed rotational profiles but only 2D PES scans revealed the rotation-inversion paths in a compelling fashion. We found four unique chiral minima of VII, one pair each of …

Exploring The Complementarity Of Measures Of Instructional Practices, Lu Shi, Robert M. Erdmann, Anthony Pellegrini, Victoria Johnson, Binh Le, Trina Popple, Zachary Nelson, Molly Undersander Gaston, Marilyne Stains

Chemistry Department: Faculty Publications

The assessment of instructional quality has been and continues to be a desirable, yet difficult endeavor in higher education. The development of new teaching evaluation frameworks along with instruments to measure various aspects of teaching practices holds promise. The challenge rests in the implementation of these frameworks and measures in authentic settings. Part of this challenge is for instructors, researchers, and administrators to parse through and select a meaningful set of tools from the plethora of existing instruments. In this study, we aim to start clarifying the landscape of measures of instructional practice by exploring the complementarity of two existing …

Investigating The Cut-Off Effect Of N-Alcohols On Lipid Movement: A Biophysical Study, Michael H.K. Nguyen, Dominik Dziura, Mitchell Dipasquale, Stuart R. Castillo, Elizabeth G. Kelley, Drew Marquardt

Chemistry and Biochemistry Publications

Cellular membranes are responsible for absorbing the effects of external perturbants for the cell’s survival. Such perturbants include small ubiquitous molecules like n-alcohols which were observed to exhibit anesthetic capabilities, with this effect tapering off at a cut-off alcohol chain length. To explain this cut-off effect and complement prior biochemical studies, we investigated a series of nalcohols (with carbon lengths 2-18) and their impact on several bilayer properties, including lipid flip-flop, intervesicular exchange, diffusion, membrane bending rigidity and more. To this end, we employed an array of biophysical techniques such as time-resolved small angle neutron scattering (TRSANS), small angle X-ray …

Modeling Titan’S Atmosphere Through Investigation Of Low-Temperature Kinetics And Branching Of N (^2d) And C2h4 Towards Cyclic-2h-Azirine (C-Ch2nch), Ruby Neisser, Sophia Haile

Undergraduate Research Awards

Excerpt from paper: "Understanding the rate coefficients and branching of reactions in extraterrestrial atmospheres is of vital importance because it allows us to build a more complete picture of the overall chemical makeup and photochemical behavior in these alien environments. Gaining insight into these exotic reactions is crucial not only for understanding extraterrestrial environments, but also for providing a better understanding of reactions on Earth. The atmosphere of Titan, Saturn’s largest moon, is notably rich in nitrogen compounds and chemical reactions, which makes it an immensely important environment to study.1 Titan’s reducing atmosphere resembles that of early Earth (the first …

Identification And Biosynthetic Study Of The Siderophore Lysochelin In The Biocontrol Agent Lysobacter Enzymogenes, Amanda Lynn Miller, Shanren Li, Catherine D. Eichhorn, Yongbiao Zheng, Liangcheng Du

Liangcheng Du Publications

Lysobacter is a genus of bacteria emerging as new biocontrol agents in agriculture. Although iron acquisition is essential for the bacteria, no siderophore has been identified from any Lysobacter. Here, we report the identification of the first siderophore, N1,N8-bis(2,3-dihydroxybenzoyl)spermidine (lysochelin), and its biosynthetic gene cluster from Lysobacter enzymogenes. Intriguingly, the deletion of the spermidine biosynthetic gene encoding arginine decarboxylase or SAM decarboxylase eliminated lysochelin and the antifungals, HSAF and its analogues, which are key to the disease control activity and to the survival of Lysobacter under oxidative stresses caused by excess iron. The production of …

Multiplatform Untargeted Metabolomics, Micah J. Jeppesen, Robert Powers

Robert Powers Publications

Metabolomics samples like human urine or serum contain upwards of a few thousand metabolites, but individual analytical techniques can only characterize a few hundred metabolites at best. The uncertainty in metabolite identification commonly encountered in untargeted metabolomics adds to this low coverage problem. A multiplatform (multiple analytical techniques) approach can improve upon the number of metabolites reliably detected and correctly assigned. This can be further improved by applying synergistic sample preparation along with the use of combinatorial or sequential non-destructive and destructive techniques. Similarly, peak detection and metabolite identification strategies that employ multiple probabilistic approaches have led to better annotation …

Synthesis Of A Novel Terbium(Iii) Complex For Application In Metal Nanoparticle Surface Modification, Lauralee E. Hurst, Davon Ferrara, Justin Stace

Science University Research Symposium (SURS)

Lanthanide ions, such as terbium(III), exhibit bright luminescence when bound to organic ligands which strongly absorb light. This property has been used in creating chemical sensors or luminescent tags for microscopy. Complexes centered with terbium(III) exhibit a yellow-green luminescence upon excitation by shortwave ultraviolet light. In this work, a bifunctional ligand, 4-mercaptobenzoic acid (4mba), was chosen to selectively coordinate terbium(III) to the oxygens of the acid functional group, leaving the thiol group available for another compound. Thiol groups are effectively used in surface coordination to noble metal nanoparticles (NP). In efforts to create a novel 4mba-terbium(III)-NP system, a one pot …

Electromechanical Coupling In Collagen Measured Under Increasing Relative Humidity, Arwa Bazaid, Fengyuan Zhang, Qiancheng Zhang, Sabine Neumayer, Denise Denning, Stefan Habelitz, Ana Marina Ferreira, Brian J. Rodriguez

Articles

The functional role of collagen piezoelectricity has been under debate since the discovery of piezoelectricity in bone in 1957. The possibility that piezoelectricity plays a role in bone remodelling has generated interest in the investigation of this effect in relevant physiological conditions; however, there are conflicting reports as to whether collagen is piezoelectric in a humid environment. In macroscale measurements, the piezoelectricity in hydrated tendon has been shown to be insignificant compared to dehydrated tendon, whereas, at the nanoscale, the piezoelectric effect has been observed in both dry and wet bone using piezo response force microscopy (PFM). In this work, …

Architecture Of Heptagonal Metallo-Macrocycles Via Embedding Metal Nodes Into Its Rigid Backbone, A.M.Shashika D. Wijerathna, He Zhao, Qiangqiang Dong, Qixia Bai, Zhiyuan Jiang, Jie Yuan, Jun Wang, Mingzhao Chen, Markus Zirnheld, Rockwell T. Li, Yuan Zhang, Yiming Li, Pingshan Wang

College of Sciences Posters

Metal-organic macrocycles have received increasing attention not only due to their versatile applications such as molecular recognition, compounds encapsulation, anti-bacteria and others, but also for their important role in the study of structure-property relationship at nano scale. However, most of the constructions utilize benzene ring as the backbone, which restricts the ligand arm angle in the range of 60, 120 and 180 degrees. Thus, the topologies of most metallo-macrocycles are limited as triangles and hexagons, and explorations of using other backbones with large angles and the construction of metallo-macrocycles with more than six edges are very rare.

In this study, …

Phytochemical Screening, Chemical Composition And Antimicrobial Activities Of Ethanol, Methanol And Chloroform Extracts From The Leaves Of Digitaria Sanguinalis, Digitaria Ischaemum And The Bark Of Carapa Guianensis Found In Guyana, South America., Rajendra Kumar Khelawan

Theses and Dissertations

Chloroform, Ethanol and Methanol extracts of the leaves from DIGITARIA SANGUINALIS, DIGITARIA ISCHAEMUM and the bark from CARAPA GUIANENSIS found in Guyana were obtained via maceration and reflux extraction processes. Ethanol extracts obtained from the 25-minute reflux process produced the best percentage yield and the most thin layer chromatographic spots. All further analyses were conducted on the ethanol extracts of all plant materials. The ethanolic extracts showed positive phytochemical testing results for Terpenes, Flavonoids, Steroids, Tannins, Phenolic, Proteins, Cardiac Glycoside, Reducing Sugars, and Carbohydrates. Conversely, Saponins were absent in Smooth Crabgrass and Crabwood’s bark but present in Long Hairy Crabgrass. …

Synthesis And Characterization Of Mixed Ligand Complexes Of Ruthenium(Ii) Containing 2,2’-Bipyridine And 3,3’-Dimethyl-1,1’- Methylenebisimidazolium Ligands; A New Synthetic Approach, Matthew Schneider

Theses and Dissertations

Research into solar cells has been prioritized given the global demand for better renewable energy technologies. This demand is a result of the long-term use of fossil fuels, which generates significant pollution in highly populated urban areas. One potential solar cell technology is the dye-sensitized solar cell (DSSC). This kind of solar technology utilizes organometallic dyes to expand the types of wavelengths solar cells can use to generate electricity.12 Ruthenium(II) metal complexes of this type have been investigated heavily for this purpose.13,14,36 The main reasoning behind this is the metal-to-ligand charge-transfer (MLCT) phenomenon that such complexes exhibit. MLCT has often …

The Biological Responses Of Vitamin K2: A Comprehensive Review, Quanxiang Yan, Tao Zhang, Christine O'Connor, James W. Barlow, John Walsh, Gaia Scalabrino, Feng Xu, Helan Sheridan

Articles

Vitamin K1 (VitK1) and Vitamin K2 (VitK2), two important naturally occurring micronutrients in the VitK family, found, respectively, in green leafy plants and algae (VitK1) and animal and fermented foods (VitK2). The present review explores the multiple biological functions of VitK2 from recently published in vitro and in vivo studies, including promotion of osteogenesis, prevention of calcification, relief of menopausal symptoms, enhancement of mitochondrial energy release, hepato-and neuro-protective effects, and possible use in treatment of coronavirus disease. The mechanisms of action associated with these biological effects are also explored. Overall, the findings presented here suggest that VitK, especially VitK2, is …

Design, Synthesis And Biological Evaluation Of A Novel Bioactive Indane Scaffold 2-(Diphenylmethylene)C-2,3-Dihydro-1h-Inden-1-One With Potential Anticancer Activity, Tao Zhang, Vilmar Bandero, Claire Corcoran, Ismael Obaidi, Manuel Ruether, John O'Brien, Lorraine O'Driscoll, Neil Frankish, Helen Sheridan

Articles

Over the past decades, designing of privileged structures has emerged as a useful approach to the discovery and optimisation of novel biologically active molecules, and many have been successfully exploited across and within different target families. Examples include indole, quinolone, isoquinoline, benzofuran and chromone, etc. In the current study, we focus on synthesising a novel hybrid scaffold constituting naturally occurring benzophenone (14) and indanone (22) ring systems, leading to a general structure of 2-(diphenylmethylene)-2,3-dihydro-1H-inden-1-one (23). It was hypothesised this new hybrid system would provide enhanced anti-cancer activity owing to the presence of the common features associated with the tubulin binding …

Vanadium Partitioning Between Magnetite, Hematite, And A Hydrothermal Fluid: Implications For Iocg And Ioa Deposits, Jeremy Raymond Nederbo

Graduate Research Theses & Dissertations

Iron oxide-copper-gold (IOCG) and iron oxide-apatite (IOA) deposits are major sources of iron contained within magnetite and/or hematite as well as copper contained within copper-iron sulfides and gold as a native metal. Their formations have been attributed to magmatic, hydrothermal, or a mixture of magmatic-hydrothermal processes. Vanadium can readily substitute into magnetite via ion exchange due to similar atomic radii and charges as iron and has thus been hypothesized to be an effective tracer of hydrothermal or magmatic inputs. To evaluate the mobility of vanadium in a magnetite-hematite-fluid system, experiments on the partitioning of vanadium between magnetite, hematite and a …

Computational Studies Of The Effects Of Substitutions On Silatranes And Ring Strain Energies, As Well As Determination Of Aromaticity And Complexation In Polypnictogen Analogues Of The Cyclooctatetraenyl Dianion, Alexander Stuart Pixler

Graduate Research Theses & Dissertations

The work in this dissertation computationally examines four areas involving variations on archetype molecules and how they affect reactivity and physical properties. Studies in Chapters 2 and 3 assess substituent effects on cyclic systems, while those in Chapters 4 and 5 explore both partial and complete substitution of ring component atoms as well as the chemical implications of the substitution.The effect of substituents on molecular reactivity is a critical concept that affects every branch of chemistry. Previous work within our group showed that 1-hydridosilatrane was an effective and selective reducing agent for a variety of compounds. Fully 3,3,7,7,10,10-substituted silatranes have …