Chemistry Commons^™

The Potential Influence Of Immune Modulatory Molecules (Tgf-Βiii And Ctla-4) In Pathogenicity Of Pcos, Mustafa Riyadh Abdullah, Hazima Mossa Alabassi

Karbala International Journal of Modern Science

Polycystic ovary syndrome (PCOS) is characterised by chronic anovulation, hyperandrogenism, polycystic ovaries, and immunological dysregulation. Immune homeostasis and inflammation management require immune functions. T-regulatory cells (Tregs) regulate PCOS's immune system, inflammation, insulin resistance, ovarian function, and homeostasis. Transforming growth factor βIII (TGF-βIII) and Cytotoxic-T-lymphocyte-associated-protein-4 (CTLA-4) receptors on the surfaces of Treg cells are important for controlling the immune system. The study included 68 PCOS patients and 22 non-PCOS women controls aged 20–45. The waist-hip ratio (WHR) determines obesity. We evaluated serum levels and gene expression of TGF-βIII and CTLA-4 via ELISA and real-time PCR. Women with PCOS had significantly higher …

Enhanced Optoelectronics Performance Of Hybrid Self Power Photodetectors Go: Tio2- Ad / N-Si Heterojunctions, Mohammed J. Alsultani, Maysoon F. Alias

Karbala International Journal of Modern Science

A GO:TiO₂/n-Si heterostructure has been submerged in an anthocyanin dye solution that extracted from the red cabbage plant creates a high responsivity, self-powered UV, and visible photodetectors fabricated by the spray pyrolysis technique. The GO concentrations are varied, whereas TiO₂ is fixed. Thin films' structure, shape, and optical characteristics were examined using X-ray diffraction, field emission scanning electron microscopy, and UV-Vis spectrophotometers respectively. Island-like polycrystalline film powders with grain boundaries and granular shapes are created. Two direct energy gaps between 3.33-3.02 and 2.39-2.04 eV exist in all films. J-V characteristics were examined. The saturation current density (J …

Heterogeneous Resources In Infrastructures Of The Edge Network Paradigm: A Comprehensive Review, Qusay S. Alsaffar, Leila Ben Ayed

Karbala International Journal of Modern Science

The late 1990s saw the rise of the edge computing network paradigm, as well as an increase in the number of IoT de-vices. This concept is viewed as a link between cloud servers and end-devices, bringing processing and storage re-sources closer to clients. As a result of its low latency and high performance, researchers and developers have expressed interest in it. However, this paradigm confronts a number of obstacles and restrictions, including restricted and hetero-geneous resources at network edges. In this paper, we provide a detailed review of heterogeneous resources in edge network infrastructures using a three-dimensional method. These three …

Designing Of Human Serum Albumin Nanoparticles For Drug Delivery: A Potential Use Of Anticancer Treatment, Ali Al-Ani, Rasha Alsahlanee

Karbala International Journal of Modern Science

Human serum albumin (HSA) nanoparticles have been widely used as versatile drug delivery systems for improving the efficiency and pharmaceutical properties of drugs. The present study aimed to design HSA nanoparticle encapsulated with the hydrophobic anticancer pyridine derivative (2-((2-([1,1'-biphenyl]-4-yl)imidazo[1,2-a]pyrimidin-3-yl)methylene)hydrazine-1-carbothioamide (BIPHC)). The synthesis of HSA-BIPHC nanoparticles was achieved using a desolvation process. Atomic force microscopy (AFM) analysis showed the average size of HSA-BIPHC nanoparticles was 80.21 nm. The percentages of entrapment efficacy, loading capacity and production yield were 98.11%, 9.77% and 91.29%, respectively. An In vitro release study revealed that HSA-BIPHC nanoparticles displayed fast dissolution at pH 7.4 compared to pH …

Modified Toulmin's Argumentation Model Based On Prior Experiences, Ali Hadi Hasan, Mohamad Ab. Saleh, Ahmed T. Sadiq

Karbala International Journal of Modern Science

Our work focuses on the usefulness of previously stored correct extracted results, which form a sort of stored knowledge got from previous experiences, from enhancing Toulmin's argument model that deals with drug conflict problems in therapeutic diagnostics. New patients are entered using friendly user interface to store in files and then they are matched with the records of previous results, patients’ symptoms and histories datasets which also contain the correct best drugs extracted results. If the new entered record of a patient is matching with any previous record then the correct result of drug will be found immediately and displayed. …

Synthesis Of Dyes Sulfamidazole: Characterization, Evaluation, Molecular Docking And Global Descriptors By Density Functional Theory (Dft)., Athra G. Sager, Jawad Kadhim Abaies, Zeena R. Katoof

Karbala International Journal of Modern Science

In the present work, novel azo compounds of sulfamidazole were created via the reaction of diazonium salt of sulfamidazole with several aromatic molecules including (resorcinol, 2-nitro phenol, 3-nitro phenol, and 4-nitro phenol)) (Z1–Z4). The new compounds (Z1-Z4) were identified using FTIR, ¹HNMR techniques, in addition to melting point measurements. The biological activity of compounds (Z1-Z4) was studied against four kinds of bacteria including E. coli, Klebsiella pneumonia, Salmonella, and Staphylococcus aureus. The findings showed that all compounds (Z1-Z4) were active against the examined bacteria. Theoretical studies of the antibacterial ability of the prepared compound against DNA gyrase enzyme …

Novel In Situ Synthesis Of Copper Oxide Nanoparticles In Epoxy Network: Kinetics, Composite Mechanical And Dielectric Properties, Elena Bobina, Maxim Danilaev, Safaa.M.R.H. Hussein, Sergey Karandashov, Vladimir Kuklin, Ivan Lounev, Konstantin Faizullin

Karbala International Journal of Modern Science

>Mechanical properties of polymer composites with dispersed nanoparticles (CDNP) depend on interaction between the nanoparticles and the polymer matrix. Strength of polymer composites significantly decreases when there is no interaction between dispersed nanoparticles and the polymer. This limits the application of functional polymer composites with dispersed nanoparticles. In this study, CDNP based on ED-20 epoxy resin with dispersed copper oxide nanoparticles was obtained.These nanoparticles were synthesized in epoxy resin before curing: the nanoparticles were obtained by decomposition of copper hydroxide by heating its solution in ED-20 resin.The kinetics of copper oxide nanoparticles formation in CDNP samples were studied using two …

Elm And Lightgbm: A Hybrid Machine Learning Technique With Intelligent Iot To Predict The Cardiovascular Disease, Gorapalli Srinivasa Rao, G Muneeswari

Karbala International Journal of Modern Science

Cardiologists can more accurately classify a patient's condition by performing an accurate diagnostic and prognosis of cardiovascular disease (CVD). The clinical diagnosis, and therapies processes within the medical field have been substantially accelerated by ML-based approaches enabled by IoT-based systems. This structure is based on IoT-based system with enabled ML approach. This study investigates an approach known as ensemble categorization, which enhances the precision of weak algorithms by integrating multiple classifiers. For effective CVD classification, we utilized Ensemble learning machine (ELM) and Light GBM. The appropriate traits are chosen to speed up the categorization process using the Gorilla Troops Optimizer …

Analysing An Imbalanced Stroke Prediction Dataset Using Machine Learning Techniques, Viswapriya Subramaniyam Elangovan, Rajeswari Devarajan, Osamah I. Khalaf, Mhd Saeed Sharif, Wael Elmedany

Karbala International Journal of Modern Science

A stroke is a medical condition characterized by the rupture of blood vessels within the brain which can lead to brain damage. various symptoms may be exhibited when the brain's supply of blood and essential nutrients is disrupted. To forecast the possibility of brain stroke occurring at an early stage using Machine Learning and Deep Learning is the main objective of this study. Timely detection of the various warning signs of a stroke can significantly reduce its severity. This paper performed a comprehensive analysis of features to enhance stroke prediction effectiveness. A reliable dataset for stroke prediction is taken from …

Potential Enhancement Of Microbial Disinfection Using Oxygen Enriched Cold Atmospheric-Pressure Argon (Ar/O2) Plasma Jet, Waleed O. Younis, Mahmoud M. Berekaa, Mostafa A. Ellbban, Abdel-Sattar S. Gadallah, Jamal Q. Almarashi, Abdel-Aleam H. Mohamed

Karbala International Journal of Modern Science

Oxygen activated cold-atmospheric-pressure-argon plasma jet (APPJ) has gained prominence over the regular argon plasma especially in disinfection and decontamination. As an objective of the current research, an oxygen-enriched argon system was built, where plasma produced through a vessel metallic tube that is introduced into alumina one. A sinusoidal high voltage signal of 25 kHz was used to generate plasma jet. Potential impact of oxygen enriched APP jet (Ar/O₂) in decontamination of different microbial cells was observed. For examination, suspension of each tested microbe was placed in contact with plasma jet nearly 10 mm away from the jet nozzle …

A Potential Of Watercress Nasturtium Officinale Bioactive Compounds In Inhibiting Infectious Myonecrosis Virus (Imnv) By Targeting Rna-Dependent Rna Polymerase (Rdrp) Virus From Several Countries: In Silico Approach, Qurrota A’Yunin, Fatchiyah Fatchiyah, Maftuch Maftuch, Feri Eko Hermanto, Muhammad Hermawan Widyananda, Narendra Santika Hartana, Muhaimin Rifa’I, Yoga Dwi Jatmiko

Karbala International Journal of Modern Science

Infectious myonecrosis virus (IMNV) disease causes mass mortality and decreased shrimp production. The RdRp region projects to the interior, where it may function in transcription. The focus of this study was to determine the effect of amino acid polymorphisms from several countries on the structure of RdRp and identify the potential of watercress in inhibiting IMNV by targeting the RdRp protein of IMNV through an in silico approach. The results showed that the structure of the IMNV RdRp protein from Indonesia was similar to Mexico, and the protein structure from India_QDN was identical to India_QIL. Ligand binding affinity values showed …

Extraction Of Morphometric Features The Shape Of Mangrove Leaves Based On Digital Images And Classification Using The Support Vector Machine, Ishak Ariawan, Della Ayu Lestari, Luthfi Anzani, Tri Yanti, Cakra Rahardjo, M. Saleh, Sahril Angga Permana, Dea Aisyah Rusmawati

Karbala International Journal of Modern Science

At present, several botanists still rely on the use of manual estimating methods to assess the carbon content in mangrove. However, these methods have been reported to be extremely time-consuming, showing the need to develop a system for prediction. An effective solution lies in the creation of an artificial intelligence application, which can provide rapid and cost-effective results. In constructing this application, careful consideration must be given to the selection of parameters or attributes. Species is an essential parameter for the assessment of carbon content, but its determination has proven to be challenging due to the similarities of mangrove. The …

Inchi Isotopologue And Isotopomer Specifications, Hunter N. B. Moseley, Philippe Rocca-Serra, Reza M. Salek, Masanori Arita, Emma L. Schymanski

Markey Cancer Center Faculty Publications

This work presents a proposed extension to the International Union of Pure and Applied Chemistry (IUPAC) International Chemical Identifier (InChI) standard that allows the representation of isotopically‑resolved chemi‑ cal entities at varying levels of ambiguity in isotope location. This extension includes an improved interpretation of the current isotopic layer within the InChI standard and a new isotopologue layer specification for representing chemical intensities with ambiguous isotope localization. Both improvements support the unique isotopically‑ resolved chemical identification of features detected and measured in analytical instrumentation, specifically nuclear magnetic resonance and mass spectrometry.

Scientific contribution

This new extension to the InChI standard …

Removal Of Phenol From Oilfield Produced Water Using Non-Conventional Adsorbent Medium By An Eco-Friendly Approach, Salem Jawad Alhamd, Mohammed Nsaif Abbas, Hassan Jameel Jawad Al-Fatlawy, Thekra Atta Ibrahim, Zaid Nsaif Abbas

Karbala International Journal of Modern Science

Petroleum extraction generates substantial quantities of produced water, a challenge compounded by water scarcity in oil-producing regions, notably the Middle East. Leveraging produced water effectively, adhering to environmental standards, can offer a viable solution to the issue of water scarcity. This study explores the potential of mandarin peels as an available, cost-effective adsorbent for treating synthetic aqueous solution simulated to oil-field produced water, specifically targeting phenol, a dangerous pollutant. Employing a batch-mode adsorption unit, six operational factors—phenol concentration, acidity, agitation speed, contact time, adsorbent dose, and temperature—were investigated. Results revealed an inverse relationship between phenol removal and pH, concentration, and …

Theoretical Spectroscopic Predictions Of Electronically Excited States, Noah R. Garrett

Honors Theses

The quest for faster computation of anharmonic vibrational frequencies of both ground and excited electronic states has led to combining coupled cluster theory harmonic force constants with density functional theory (DFT) cubic and quartic force constants for defining a quartic force field (QFF) utilized in conjunction with vibrational perturbation theory at second order (VPT2). This work shows that explicitly correlated coupled cluster theory at the singles, doubles, and perturbative triples level [CCSD(T)-F12] provides accurate anharmonic vibrational frequencies and rotational constants when conjoined with any of B3LYP, CAM-B3LYP, BHandHLYP, PBE0, and ωB97XD for roughly one-quarter of the computational time of the …

Learning, Optimizing, And Simulating Fermions With Quantum Computers, Andrew Zhao

Physics & Astronomy ETDs

Fermions are fundamental particles which obey seemingly bizarre quantum-mechanical principles, yet constitute all the ordinary matter that we inhabit. As such, their study is heavily motivated from both fundamental and practical incentives. In this dissertation, we will explore how the tools of quantum information and computation can assist us on both of these fronts. We primarily do so through the task of partial state learning: tomographic protocols for acquiring a reduced, but sufficient, classical description of a quantum system. Developing fast methods for partial tomography addresses a critical bottleneck in quantum simulation algorithms, which is a particularly pressing issue for …

A Comparative Analysis Of Field Electron Emission From Carbon Black Embedded Within Insulated Copper Hollowed Wires And Glass Tubes, Hatem A. Al-Braikat, Ahmad M D Jaber, Adel M. Abuamr, Mazen A. Madanat, Aseel A. Al-Jbarart, M-Ali H. Al-Akhras, Marwan S. Mousa

Karbala International Journal of Modern Science

In this study, two different methods are used to investigate carbon black as a cold field electron emitter. The first method is to incorporate carbon black into a specially designed insulated copper hollowed wire. The wire has a cup-shaped structure created by electrochemical etching. The second method involves the incorporation of carbon black into narrow glass tubes. A Comparative analyses is carried out to evaluate the effectiveness of each method. To evaluate the performance of the samples, the current-voltage characteristics will be examined using field electron microscopes. This analysis will provide an understanding of the emission of the carbon black …

Hgs-3 The Influence Of A Tandem Cycling Program In The Community On Physical And Functional Health, Therapeutic Bonds, And Quality Of Life For Individuals And Care Partners Coping With Parkinson’S Disease, Leila Djerdjour, Jennifer L. Trilk

SC Upstate Research Symposium

Purpose Statement: Several studies have shown that aerobic exercise can have a positive impact on alleviating symptoms experienced by individuals with Parkinson's disease (PD). Despite this evidence, the potential benefits of exercise for both PD patients and their care partners (PD dyad) remain unexplored. This research project investigates the effectiveness, therapeutic collaborations, and physical outcomes of a virtual reality (VR) tandem cycling program specifically designed for PD dyads.

Methods: Following approval from the Prisma Health Institutional Review Board, individuals with PD were identified and screened by clinical neurologists. The pre-testing measures for PD dyads (N=9) included emotional and cognitive status …

Development Of On-The-Fly Quasi-Steady State Approximation For Chemical Kinetics In Cfd, Abhinav Balamurugan

Doctoral Dissertations and Master's Theses

This study analyzes the feasibility of On-The-Fly Quasi-Steady-State Approximation (OTF-QSSA) application for solving chemical kinetics within Computational Fluid Dynamics (CFD) simulations, aiming to reduce the computational demand of detailed mechanisms. An algorithm that dynamically identifies and designates Quasi-Steady-State (QSS) species at specific grid locations and instances during the simulation was developed. With this information, our method pseudo-delays the advancement of concentrations for these QSS species—effectively setting their rate of concentration change to zero for a set number iteration before updating using the detailed mechanism and thereby omitting the computationally intensive processes typically required for their calculation during those skipped iteration. …

Mechanistic Investigation Of C—C Bond Activation Of Phosphaalkynes With Pt(0) Complexes, Roberto M. Escobar, Abdurrahman C. Ateşin, Christian Müller, William D. Jones, Tülay Ateşin

Research Symposium

Carbon–carbon (C–C) bond activation has gained increased attention as a direct method for the synthesis of pharmaceuticals. Due to the thermodynamic stability and kinetic inaccessibility of the C–C bonds, however, activation of C–C bonds by homogeneous transition-metal catalysts under mild homogeneous conditions is still a challenge. Most of the systems in which the activation occurs either have aromatization or relief of ring strain as the primary driving force. The activation of unstrained C–C bonds of phosphaalkynes does not have this advantage. This study employs Density Functional Theory (DFT) calculations to elucidate Pt(0)-mediated C–CP bond activation mechanisms in phosphaalkynes. Investigating the …

Analyzing Biomedical Datasets With Symbolic Tree Adaptive Resonance Theory, Sasha Petrenko, Daniel B. Hier, Mary A. Bone, Tayo Obafemi-Ajayi, Erik J. Timpson, William E. Marsh, Michael Speight, Donald C. Wunsch

Chemistry Faculty Research & Creative Works

Biomedical Datasets Distill Many Mechanisms Of Human Diseases, Linking Diseases To Genes And Phenotypes (Signs And Symptoms Of Disease), Genetic Mutations To Altered Protein Structures, And Altered Proteins To Changes In Molecular Functions And Biological Processes. It Is Desirable To Gain New Insights From These Data, Especially With Regard To The Uncovering Of Hierarchical Structures Relating Disease Variants. However, Analysis To This End Has Proven Difficult Due To The Complexity Of The Connections Between Multi-Categorical Symbolic Data. This Article Proposes Symbolic Tree Adaptive Resonance Theory (START), With Additional Supervised, Dual-Vigilance (DV-START), And Distributed Dual-Vigilance (DDV-START) Formulations, For The Clustering Of …

Investigations Of The Eutectic Formation And Skin Rejuvenation By Hyaluronan - Kojic Acid Dipalmitate System, Syed Waqar Hussain Shah, Sumbal Imran, Iram Bibi, Kashif Ali, Nadia Bashir

Karbala International Journal of Modern Science

Eutectic phenomenon has been investigated in binary system based on biopolymer hyaluronan (HN) and kojic acid dipalmitate (KAD). Solid-liquid phase diagram showed a significant dependence of melting points on weight fraction of KAD up to KAD < 0.5. A negligible regain to melting temperature of pure KAD occurred later. Simulations of molecular mechanics using a four-unit segment of HN and KAD revealed the interaction between carbonyl of KAD with 4-OH on N-acetylglucosamine unit of oligomer. Infrared vibrational spectroscopy also endorsed the existence of a weakly interacting system. Such behavior was expected due to steric hinderance and rigidity of biopolymer. The thermal decomposition temperature of HN (i.e., 215 °C) was increased to 322 °C in HK50 having HN and KAD in 1:50 w/w. Bioelectric impedance analysis revealed that these green materials could promote skin health in humans.

Synthesis And Characterization Of Renewable Heterogeneous Catalyst Zno Supported Biogenic Silica From Pineapple Leaves Ash For Sustainable Biodiesel Conversion, Nadila Pratiwi, Suriati Eka Putri, Yulia Shinta, Arya Ibnu Batara, Diana Eka Pratiwi, Abd Rahman, Nur Ahmad, Heryanto Heryanto

Karbala International Journal of Modern Science

This study reports on the first case of the low-cost and environmentally friendly ZnO/SiO2 heterogeneous catalyst from pineapple leaves ash (PLA). Catalyst shows excellent performance in catalyzing the transesterification of waste cooking oil (WCO) with methanol for biodiesel conversion. This study focuses on assessing the influence of Zn content on physicochemical characteristics, using XRD, FTIR, SEM, and N2 adsorption-desorption methods. In addition, three different Zn content levels (20, 25, and 30 %wt) were applied. The results showed that all ZnO/SiO2 samples exhibited characteristics suitable for use as catalyst with an average crystallite size of 31.83-34.15 nm, and a surface area …

Butterworth Filter To Reduce Reactivity Fluctuations, Daniel Suescún-Díaz, Geraldyne Ule-Duque, Luis E. Cardoso-Páez

Karbala International Journal of Modern Science

In this study, we introduce the calculation of reactivity in nuclear reactors. The proposed method uses the Euler-Maclaurin series to approximate the integral in the inverse equation of point kinetics. The approximation is done with the first three terms, the first term represents the approximation of a zero-order sum, the second term the trapezoidal rule and the third term the first Bernoulli number. These three terms improve the approximation, along with an estimate of the neutron density using the prompt jump approximation. To reduce neutron density fluctuations, a second-order Butterworth filter for the reactivity calculation was implemented, which offers the …

Machine Learning Model And Molecular Docking For Screening Medicinal Plants As Hiv-1 Reverse Transcriptase Inhibitors, Muthia Rahayu Iresha, Firdayani Firdayani, Agam Wira Sani, Nihayatul Karimah, Shelvi Listiana, Irfansyah Yudhi Tanasa, Arief Sartono, Ayu Masyita

Karbala International Journal of Modern Science

The human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) plays a significant role in viral replication and is one of the targets for anti-HIV. However, a mutation in viral strains rapidly developed the resistance of the com-pounds to the protein, reducing the effectiveness of the inhibitors. This work seeks to utilize machine learning-based quantitative structure-activity relationship (QSAR) analysis in combination with molecular docking simulations to forecast the presence of active compounds derived from medicinal plants. Specifically, the objective is to identify com-pounds that have the potential to operate as inhibitors of HIV-1 reverse transcriptase (RT), encompassing both wild-type and …

Multi-Agent System For Portfolio Profit Optimization For Future Stock Trading, Usha Devi, Mohan R

Karbala International Journal of Modern Science

Stock trading highly contributes to the economic growth of the country. The stock trading objective is to earn profits with buy/sell/hold decisions on the set of stocks in the portfolio. The portfolio optimization problem is finding the decision sequence that leads to higher profit and lower risk. Portfolio optimization is challenging due to complex price history patterns and an uncertain environment. Incorrect decisions in stock trading lead to massive losses. The proposed Multi-Agent System for Portfolio Profit Optimization (MASPPO) aims to optimize trading profit and reduce risk with accurate predictions. The proposed model integrates the Fuzzy c-means with the Deep …

De Novo Drug Design Using Transformer-Based Machine Translation And Reinforcement Learning Of An Adaptive Monte Carlo Tree Search, Dony Ang, Cyril Rakovski, Hagop S. Atamian

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

The discovery of novel therapeutic compounds through de novo drug design represents a critical challenge in the field of pharmaceutical research. Traditional drug discovery approaches are often resource intensive and time consuming, leading researchers to explore innovative methods that harness the power of deep learning and reinforcement learning techniques. Here, we introduce a novel drug design approach called drugAI that leverages the Encoder–Decoder Transformer architecture in tandem with Reinforcement Learning via a Monte Carlo Tree Search (RL-MCTS) to expedite the process of drug discovery while ensuring the production of valid small molecules with drug-like characteristics and strong binding affinities towards …

Genome-Wide Profiling Of Novel Conserved Zea Mays Micrornas Along With Their Key Biological, Molecular And Cellular Targets And Validation Using An Rt-Pcr Platform, Abdul Baqi, Sami Ullah, Muhammad Ayub, Muhammad Zafar Saleem, Ghulam Mustafa Khan, Asad Ullah

Karbala International Journal of Modern Science

MicroRNAs (miRNAs), which are typically non-coding RNAs that start off as endogenous molecules and regulate post-transcriptional levels of gene expression by mRNA degradation or translational repression. They are 18–26 nucleotides long, evolutionarily conserved and essential for predicting novel miRNAs in a variety of plants. Maize (Zea mays) is a significant food and forage crop in the globe today. In the present study, many maize miRNAs have been found to be associated with both plant development and responses to stress. In this study, 66 unique conserved maize miRNAs from 65 different miRNA families were predicted using several genomics-based methods …

The Role Of Cu (0-0.03) And Zn (0.02) Substitution On The Structural, Optical And Magnetic Properties Of Mgo Nanoparticles, S. Naseem Shah, Atif Dawar, Yasmeen Bibi, Abid Ali, M. Asif Siddiqui

Karbala International Journal of Modern Science

The co-precipitation method was employed to prepared Cu (0-0.03) and Zn (0.02) dual doped MgO nanoparticles. The secondary phases of CuO and Cu₂O were observed along with the cubical phase of MgO. The doping induced effect was noticed for the crystallite size variations (14.39-19.89 nm). The morphological transformation from spherical to rice-like shape were observed. The estimated values of optical bandgap (4.66-4.45 eV) were well correlated with the crystallite size and dopant concentrations. The ferromagnetic ordering was observed at room temperature and the enchantment in the coercivity (142.27 Oe) with Zn (0.02) doping was noticed. Such type of …

The Effect Of Ions On The Adsorption Of So2 On A Water Nanoparticle, Nathaniel W. Gillispie

Mahurin Honors College Capstone Experience/Thesis Projects

Secondary Organic Aerosols (SOAs) have been of interest to atmospheric chemists for their harmful effects on human health and implications for climate change. Here, we explore a likely system from the early stages of SOA formation. Using compu- tational methods, water nanoparticles with and without ions were simulated. We observe the effects of ions on the adsorption of SO2 on this system. SO2 in the at- mosphere is associated with greater production of SOAs, so its study is important to SOA formation. We find that the overall structure of water is the most important observable affecting the location of SO2 …