Chemistry Commons^™

The Effect Of Ionization Density In Applications Of Radiation Detection, Dosimetry, And Therapy, Daniel Mulrow

Arts & Sciences Electronic Theses and Dissertations

This dissertation covers a wide range of topics but is linked by the common theme of radiation interacting with materials and studying the result of those interactions. The introduction describes the fundamentals of how radiation interacts with material and how we are able to detect that radiation and the application of how we use those interactions in radiation oncology. The thesis starts with a chapter detailing the temperature dependence of the photophysics in two organic scintillators. This chapter is the foundation for a future study that will look the degree to which these scintillators can distinguish between gammas and neutrons …

Trapping And Cooling Of Ca+ For Cold Ion-Radical Collisions, Bernardo Gutierrez

Undergraduate Research Symposium Posters

Free radicals are molecules that contain an unpaired valence electron which induces high reactivity. Ion radical reactions are typically exothermic and have low (or zero) activation energy. It is for these reasons that ion-radical reactions are believed to dominate in interstellar clouds where temperatures hover around 3-10K. State-to-state measurements require precision control of both reactants.

Molecular Insights Into The Redox Of Atmospheric Mercury Through Laser Spectroscopy, Rongrong Wu Cohen

Theses and Dissertations

The widespread pollution of mercury motivates research into its atmospheric chemistry and transport. Gaseous elemental mercury (Hg(0)) dominates mercury emission to the atmosphere, but the rate of its oxidation to mercury compound (Hg(II)) plays a significant role in controlling where and when mercury deposits to ecosystems. Atomic bromine is regarded as the main oxidant for Hg(0) oxidation, known to initiate the oxidation via a two-step process in the atmosphere – formation of BrHg (R1) and subsequent reactions of BrHg with abundant free radicals Y, i.e., NO2, HOO, etc. (R2), where the reaction of BrHg +Y could also lead to the …

First-Principles Study Of Doping Effects On Ferroelectricity And On Rashba Spin Splitting, Zegnet Yimer Muhammed

Graduate Theses and Dissertations

In this dissertation, we have thoroughly studied the effect of chemical and charge dopingon ferroelectrics (PbTiO3 and BaTiO3) and Rashba type semiconductor (BiTeI). In the first project, We investigate the polar instability and soft modes in electron-doped PbTiO3 using linear-response density functional calculations. Because, metallicity and ferroelectric-like polar distortion are mutually non-compatible, and their coexistence in the same system is an intriguing subject of fundamental interest in the field of structure phase transition. However, it is unclear what mechanism may extend the limit of metallicity that allows polar distortion. We find that ferroelectric instability can remarkably sustain up to an …

Turning Density Functional Theory Calculations Into Molecular Mechanics Simulations : Establishing The Fluctuating Density Model For Rna Nucleobases, Christopher A. Myers

Legacy Theses & Dissertations (2009 - 2024)

Molecular mechanics (MD) simulations and density functional theory (DFT) have been the backbone of computational chemistry for decades. Due to its accuracy and computational feasibility, DFT has become the go-to method for theoretically predicting interaction energies, polarizability, and other electronic properties of small molecules at the quantum mechanical level. Although less fundamental than DFT, molecular mechanics (MM) algorithms have been just as influential in the fields of biology and chemistry, owing their success to the ability to compute measurable, macroscopic quantities for systems with tens of thousands to hundreds of thousands of atoms at a time. Nevertheless, MD simulations would …

Helium Nanodroplets As An Efficient Tool To Investigate Hydrogen Attachment To Alkali Cations, Siegfried Kollotzek, José Campos-Martínez, Massimiliano Bartolomei, Fernando Pirani, Lukas Tiefenthaler, Marta I. Hernández, Teresa Lázaro, Eva Zunzunegui-Bru, Tomás González-Lezana, José Bretón, Javier Hernández-Rojas, Olof E. Echt, Paul Scheier

Faculty Publications

We report a novel method to reversibly attach and detach hydrogen molecules to positively charged sodium clusters formed inside a helium nanodroplet host matrix. It is based on the controlled production of multiply charged helium droplets which, after picking up sodium atoms and exposure to H₂ vapor, lead to the formation of Na_m⁺(H₂)_n clusters, whose population was accurately measured using a time-of-flight mass spectrometer. The mass spectra reveal particularly favorable Na⁺(H₂)_n and Na₂⁺(H₂)_n clusters for specific “magic” numbers of attached hydrogen molecules. …

Thermal Degradation Of Erythritol, Sudheendra Gamoji

Physics

The Insulated Solar Electric Cooker (ISEC) is a double walled Aluminum pot with a resistive heater directly connected to a solar panel whose goal is to create and disseminate cheap solar cookers in rural areas that primarily rely on biomass for cooking. Phase Change Materials (PCMs) like Erythritol, a sugar substitute, take a tremendous amount of energy to melt, and when they solidify they release the energy. Through the use of PCMs, the ISECs will produce enough heat to cook food even after the sun sets. However, PCMs like Erythritol degrade over repeated heat exposure, so the purpose of this …

College Of Natural Sciences Newsletter, September & October 2022, College Of Natural Sciences

College of Natural Sciences Newsletters and Reports

Volume 3, Issue 6

Page 1 Dean's Message
Page 2 Awards & Recognition
Page 3 Midwest Regional ACS Meeting
Page 4 North Central ASM Meeting
Page 5 Geography Department Travel
Page 6-7 Media Coverage of CNS
Page 7 REMAST Program at SDState receives national spotlight
Page 8 Celebrating the lives of those who touched the College
Page 9 Innovative Learning Spaces
Page 10 Open PRAIRIE Data
Page 11 2022 CNS Scholarship Brunch
Page 12-14 Fall 2022 Outreach Events

Influence Of Surface Water Displacement On Solvation Thermodynamics, Mia Kim

Journal of the South Carolina Academy of Science

No abstract provided.

Frontiers In The Self-Assembly Of Charged Macromolecules, Khatcher O. Margossian

Doctoral Dissertations

The self-assembly of charged macromolecules forms the basis of all life on earth. From the synthesis and replication of nucleic acids, to the association of DNA to chromatin, to the targeting of RNA to various cellular compartments, to the astonishingly consistent folding of proteins, all life depends on the physics of the organization and dynamics of charged polymers. In this dissertation, I address several of the newest challenges in the assembly of these types of materials. First, I describe the exciting new physics of the complexation between polyzwitterions and polyelectrolytes. These materials open new questions and possibilities within the context …

Table Of Contents

Journal of the South Carolina Academy of Science

No abstract provided.

2022 Scas Annual Meeting Program And Bulletin

Journal of the South Carolina Academy of Science

No abstract provided.

Solvation Of Large Polycyclic Aromatic Hydrocarbons In Helium: Cationic And Anionic Hexabenzocoronene, Miriam Kappe, Florent Calvo, Johannes Schöntag, Holger F. Bettinger, Serge Krasnokutski, Martin Kuhn, Elisabeth Gruber, Fabio Zappa, Paul Scheier, Olof E. Echt

Faculty Publications

The adsorption of helium on charged hexabenzocoronene (Hbc, C₄₂H₁₈), a planar polycyclic aromatic hydrocarbon (PAH) molecule of D_6h symmetry, is investigated by a combination of high-resolution mass spectrometry and classical and quantum computational methods. The ion abundance of He_nHbc⁺ complexes versus size n features prominent local anomalies at n = 14, 38, 68, 82, and a weak one at 26, indicating that for these “magic” sizes the helium evaporation energies are relatively large. Surprisingly, mass spectra of anionic He_nHbc^– complexes feature a different set of anomalies, namely at …

Microstructural Origin Of The High-Energy Storage Performance In Epitaxial Lead-Free Ba(Zr 0.2 Ti 0.8 )O 3 Thick Films, Jun Ouyang, Xianke Wang, Changtao Shao, Hongbo Cheng, Hanfei Zhu, Yuhang Ren

Publications and Research

In our previous work, epitaxial Ba(Zr 0.2 Ti 0.8 )O 3 thick films (~1–2 μ m) showed an excellent energy storage performance with a large recyclable energy density (~58 J/cc) and a high energy efficiency (~92%), which was attributed to a nanoscale entangled heterophase polydomain structure. Here, we propose a detailed analysis of the structure–property relationship in these film materials, using an annealing process to illustrate the effect of nanodomain entanglement on the energy storage performance. It is revealed that an annealing-induced stress relaxation led to the segregation of the nanodomains (via detailed XRD analyses), and a degraded energy storage …

Pressure-Induced Modifications To The Structural And Optoelectronic Properties Of 2d Hybrid Organic-Inorganic Perovskites, Jesse Ratte

Electronic Thesis and Dissertation Repository

Recently, 2D hybrid organic-inorganic perovskites (HOIP) have garnered lots of research interest for their applications in optoelectronic devices, especially in solar cells. The optoelectronic properties of 2D HOIPs have yet to be optimized for these applications. High external pressure is well known to induce structural modifications to 2D HOIPs, and thus modify their optoelectronic properties. Herein, we report a study of the effects of high pressure (HP) on the structures and optoelectronic properties of cyclohexane methylamine (CMA) lead iodide (CMA2PbI4) and the structures of N,N-dimethylphenylene-p-diammonium (DPDA) lead iodide (DPDAPbI4).

High pressure measurements of CMA2PbI4 were performed using Raman spectroscopy, Fourier-transform …

Engineering Rare-Earth Based Color Centers In Wide Bandgap Semiconductors For Quantum And Nanoscale Applications, Gabriel I. López-Morales

Dissertations, Theses, and Capstone Projects

For many years, atomic point-defects have been readily used to tune the bulk properties of solid-state crystalline materials, for instance, through the inclusion of elemental impurities (doping) during growth, or post-processing treatments such as ion bombardment or high-energy irradiation. Such atomic point-defects introduce local ‘incompatible’ chemical interactions with the periodic atomic arrangement that makes up the crystal, resulting for example in localized electronic states due to dangling bonds or excess of electrons. When present in sufficient concentrations, the defects interact collectively to alter the overall bulk properties of the host material. In the low concentration limit, however, point-defects can serve …

The Interaction Of Different Primary Producers And Physical And Chemical Dynamics Of An Urban Shallow Lake, Majid Sahin

Dissertations, Theses, and Capstone Projects

An artificial urban shallow lake, Prospect Park Lake (PPL), is situated on a terminal moraine in Brooklyn New York, and supplied with municipal water treated with ortho-phosphates. The constant input of the phosphate nutrient is the primary source of eutrophication in the lake. The numerous pools along the water course houses various aquatic phototrophs, which influence the water quality and the state of the system, driving conditions into favoring the survival of their species. In the first half of the dissertation, the focus of the project is on analyzing how the different primary producers in different regions of PPL affect …

Adsorption Of Helium And Hydrogen On Triphenylene And 1,3,5-Triphenylbenzene, Bergmeister Bergmeister, Kollotzek Kollotzek, Florent Calvo, Elisabeth Gruber, Fabio Zappa, Paul Scheier, Olof E. Echt

Faculty Publications

The adsorption of helium or hydrogen on cationic triphenylene (TPL, C₁₈H₁₂), a planar polycyclic aromatic hydrocarbon (PAH) molecule, and of helium on cationic 1,3,5-triphenylbenzene (TPB, C₂₄H₁₈), a propeller-shaped PAH, is studied by a combination of high-resolution mass spectrometry and classical and quantum computational methods. Mass spectra indicate that He_nTPL⁺ complexes are particularly stable if n = 2 or 6, in good agreement with the quantum calculations which show that for these sizes the helium atoms are strongly localized on either side of the central carbon ring for n = …

Molecular Characterization Of Esbls And Ampc Β-Lactamases In Bacteria Isolated From Currency Notes Circulating In Mosul City, Iraq, Mahmood Zeki Al-Hasso, Shakir Ghazi Gergees, Zahraa Khairialdeen Mohialdeen

Karbala International Journal of Modern Science

The Iraqi currency notes circulating in Mosul city were evaluated for the occurrence of ESBLs and AmpC b-lactamaseproducing bacteria. Four hundred and twenty-two Gram-positive and negative bacterial isolates with different antimicrobial resistance profiles were recovered from 250 samples collected during the period from April to July 2021, among which 150 isolates (35.5%) were multi-drug resistant (MDR). The study found that 16.4% and 14.8% of Gram negative isolates were positive for ESBLs and AmpC phenotypic detection tests, respectively. Interestingly, 6.6% of the isolates were simultaneously positive for both tests. Molecular characterization was carried out using PCR technique to determine the prevalent …

Molecular Docking And Dynamics Simulation Studies To Predict Multiple Medicinal Plants’ Bioactive Compounds Interaction And Its Behavior On The Surface Of Denv-2 E Protein, Arief Hidayatullah, Wira Eka Putra, Muhaimin Rifa’I, Sustiprijatno Sustiprijatno, Diana Widiastuti, Muhammad Fikri Heikal, Hendra Susanto, Wa Ode Salma, Hilal Mulyadi

Karbala International Journal of Modern Science

The envelope protein (E) is a fusion class II protein that is essential for DENV fusion. We use two active compounds derived from commonly used plants in Indonesia: galangin and kaempferide. We ran a docking and 1000 ps molecular dynamic analysis with normal physiological parameters. During the simulation, galangin and kaempferide binding sites fluctuated. But chloroquine has lesser ligand mobility, hence keeping contact with fusion loops, whereas both drugs lose contact with hydrophobic pockets. However, the two active compounds have a more stable ligand configuration. Less than 2 Å alterations were seen in the RMSF simulation of the protein E …

Quantification Of Spent Coffee Ground Extracts By Roast And Brew Method, And Their Utility In A Green Synthesis Of Gold And Silver Nanoparticles, Brian G Yust, Niny Z Rao, Evan T Schwarzmann, Madisyn H Peoples

College of Life Sciences Faculty Papers

Nanotechnology has become increasingly important in modern society, and nanoparticles are routinely used in many areas of technology, industry, and commercial products. Many species of nanoparticle (NP) are typically synthesized using toxic or hazardous chemicals, making these methods less environmentally friendly. Consequently, there has been growing interest in green synthesis methods, which avoid unnecessary exposure to toxic chemicals and reduce harmful waste. Synthesis methods which utilize food waste products are particularly attractive because they add value and a secondary use for material which would otherwise be disposed of. Here, we show that spent coffee grounds (SCGs) that have already been …

Purifications Of Iraqi Petroleum Using Ceramic Ball Nano Cobalt Nickel Ferrite Filter, Huda Jabbar, Enas Muhi, Tahseen Hussien

Karbala International Journal of Modern Science

Iraqi petroleum, especially from the Al-Ahdab, has a big problem resulting from its high percentage of heavy metals. In this paper, heavy metals were reduced or removed from Iraqi petroleum using a Ceramic Ball Nano Cobalt Nickel Ferrite Filter (BCNF), synthesized by combining kaolin and palm frond in a 30% ratio with Co0.8Ni0.2Fe2O4 nanoparticles in a various ratios (5, 10, 15, and 20%). The sol-gel technique prepared Co0.8Ni0.2Fe2O4 nanoparticles. The structure and magnetic properties of the material are described using X-RD, FT-IR, and VSM techniques. In addition, the water ab-sorption ratio and apparent porosity were assessed. The results show that …

Studying The Physical And Biological Characteristics Of Denture Base Resin Pmma Reinforced With Zro2 And Tio2 Nanoparticles, Fatin A. Asim, Entessar H.A. Al-Mosaweb, Wafaa A. Hussain

Karbala International Journal of Modern Science

Polymethyl methacrylate (PMMA) suffers from poor mechanical properties that limit its application in the bio-medical field. In this study, PMMA was reinforced with zirconium dioxide (ZrO2) and titanium dioxide (TiO2) nanopar-ticles; subsequently, the hardness, porosity, biocompatibility, bacterial adhesion, and colonization of the reinforced PMMA with various oxide nanoparticles were characterized. The results of this study indicated that reinforced material inhibits bacterial growth and decreases bacterial adhesion by decreasing porosity and increasing PMMA hardness. Based on the findings, 3 wt% PMMA-ZrO2 and 3 wt% PMMA-ZrO2 -TiO2 composites significantly inhibited bacterial growth and adherence while maintaining hemolysis PT and INR and enhancing …

C60 Hydrofullerene Induced Autophagy And Ameliorated Gfap In H2o2 Treated Human Malignant Glioblastoma U-373 Cell Line, Aryan M. Faraj, Can A. Agca, Victor S. Nedzvetsky, Artem A. Tykhomyrov

Karbala International Journal of Modern Science

Glioblastoma is one of the most combative astrocytoma that is resistant to chemotherapy and radiotherapy. This resistance makes it very difficult to treat. However, researches have shown that nanoparticles especially C60 hydrofullerene have antioxidant and anticancer activity. The effect of C60 hydrofullerene in cancer has been extensively studied; however, the potential regulation of autophagy and modulation of the Glial Fibrillary Acidic Protein (GFAP) gene has not been addressed in glioblastomas. Glioblastoma U-373 cell was treated with 0.5 µM of C60 hydrofullerene and/or 1 mM of hydrogen peroxide (H2O2) for 24 hours. This study demonstrated that C60 hydrofullerene and H2O2 significantly …

Improving Prediction Of Arabic Fake News Using Fuzzy Logic And Modified Random Forest Model, Tahseen A. Wotaifi, Ban N. Dhannoon

Karbala International Journal of Modern Science

Throughout the last few years, the world is witnessing the so-called age of social media, as there is a complete dependence on these sites for following up on events and activities. The problem is that the misinformation or fake news is always released at the appropriate time, so this false news spreads quickly and takes a very wide resonance. Although several studies are performed to determine English fake news, the identification of Arabic misinformation remains underdeveloped. This study aims to build an improved learning model for detecting fake news in the Arabic language. Unlike previous studies that depended on analyzing …

Synthesized Zinc Nanoparticles Via Pulsed Laser Ablation: Characterization And Antibacterial Activity, Sahar Naji Rashid, Kadhim A. Aadim, Awatif Sabir Jasim, Arshad Mahdi Hamad

Karbala International Journal of Modern Science

The pulsed laser ablation of a metallic target in the liquid (PLAL) is a modern and good method for creating a variety of nanomaterials that have piqued the interest of researchers in the last decade. It is used in this work to prepare zinc na-noparticles and zinc oxide nanoparticles (ZnPNs and ZnO NPs) using Nd: YAG laser with the two wavelengths (532 nm) and (355 nm) using the energies (600 mJ) and (500 mJ) respectively, and the number of the pulse (500, 600, 700, 800, and 900 Pulses); for each wavelength used in this work. The properties of the prepared …

A Successful Elimination Of Indonesian Sars-Cov-2 Variants And Airborne Transmission Prevention By Cold Plasma In Fighting Covid-19 Pandemic: A Preliminary Study, Muhammad Nur, Chairul A. Nidom, Setyarina Indrasari, Arif N. M. Ansori, Mohamad Y. Alamudi, Astria N. Nidom, Sumariyah Sumariyah, Eva Sasmita, Eko Yulianto, Andi W. Kinandana, Anwar Usman, Muhammad K. J. Kusala, Irine Normalina, Reviany V. Nidom

Karbala International Journal of Modern Science

Global infection and mortality rates have soared to millions due to SARS-CoV-2 human-to-human transmission from via droplets which then declared as pandemic. This study examined the created cold plasma equipment (CPE) effectiveness in reducing COVID-19 transmission in a confined space. CPE sucked air using a fan in a test chamber then pushed it into a cold plasma reactor. The results indicated that it was able to terminate all SARS-CoV-2 variants along with bacteria and fungi indoors by keeping it turned on for 30 minutes’ minimum. CPE was proven as safe and effective to hinder virus transmission with the acceptable ozone …

Green Approach For Iron Oxide Nanoparticles Synthesis: Application In Antimicrobial And Anticancer- An Updated Review, Norul Aini Zakariya, Wan Hafizah W. Jusof, Shahnaz Majeed

Karbala International Journal of Modern Science

Cancer and microbial infections create numerous challenges nowadays. Chemotherapy agents cause severe side effects, while microbial infections, especially multidrug-resistant bacterial strains hard to treat with available antibiotics. Therefore, this review provides an overview of the green synthesis of Iron oxide nanoparticles (IONPs) with their physicochemical properties and mechanism of action . The IONPs causes cytotoxicity and antimicrobial activity by causing oxidative distress through the production of Reactive Oxygen Species (ROS). The IONPs as an anticancer and antimicrobial agent may help to overcome the limitation of conventional treatments but needs toxicity evaluation before usage in clinical applications.

A High Yield Method For Protoplast Isolation And Ease Detection Of Rol B And C Genes In The Hairy Roots Of Cauliflower (Brassica Oleracea L.) Inoculated With Agrobacterium Rhizogenes, Qutaiba Shuaib Al-Nema, Ghazwan Qasim Hasan, Omar Abdulazeez Alhamd

Karbala International Journal of Modern Science

Protoplasts represent a unique experimental system for the circulation and formation of genetically modified plants. Here, protoplasts were isolated from genetically modified hairy root tissues of Brassica oleracea L. induced by the Agrobacterium rhizogenes strain (ATCC13332). The concentration of enzyme solutions utilized for protoplast isolation was 1.5 % Cellulase YC and 0.1 % Pectolyase Y23 in 13% mannitol solution, which resulted in high efficiency of isolation within 8 hours, in which the protoplast yield was 2 × 104 cells ml-1 and the percentage of viability was 72%. Each protoplast has one nucleus with a nucleation of 48%. A polymerase chain …

Relationships Of Magnetic Properties And Heavy Metals Content Of Guano In Bat Cave, South Sulawesi, Indonesia, Muhammad Arsyad, Vistarani Arini Tiwow, Meytij Jeanne Rampe, Henny Lieke Rampe

Karbala International Journal of Modern Science

Bat Cave is one of the caves with guano deposits in the Rammang-Rammang karst area, South Sulawesi, Indonesia. The guano deposits can indicate environmental changes in the cave. This study aims to analyze the magnetic properties and correlation between magnetic susceptibility and heavy metal content in guano. Sampling was carried out in Bat Cave, South Sulawesi, Indonesia, and magnetic susceptibility, XRD (mineralogy analysis), and XRF (heavy metal content analysis) were measured. The results showed that the guano sample contained superparamagnetic grains and stable single domain (SP-SSD) measuring -8m³/kg. The location of caves in karst areas and climate change …