Chemistry Commons^™

Estimation Of Water Quality Of Dikhu River Of Nagaland Through A Combination Of Water Quality Index And Principal Component Analysis Techniques., Lanuyanger Longchar, Wati Temjen, Khikeya Semy, Wati Lemla

Karbala International Journal of Modern Science

Monitoring the physico-chemical attributes of water is essential for determining water quality. The present study explores the effect of various anthropogenic factors on the quality of Dikhu River, Nagaland. Water samples from three sampling stations were compared against three standards: Indian Council of Medical Research, Bureau of Indian Standards, and World Health Organization. Although all parameters were within the permissible limits, the Water Quality Index categorized all sites during the rainy season as "poor quality", highlighting anthropogenic impacts. A principal component analysis created a Minimum Data Set (MDS) explaining 100%, 93.27%, and 96.26% of the total variance for the three …

Gaxin2-Xo3 Surface Pyramids Interaction With Formaldehyde: Thermodynamic And Sensing Analysis, Mudar Ahmed Abdulsattar

Karbala International Journal of Modern Science

GaxIn2-xO3 surface pyramids' electronic structures are investigated using density functional theory, including dispersion corrections. Application of GaxIn2-xO3 surface pyramids as a gas sensor for formaldehyde is also performed and compared with experimental findings. These findings show that the energy gap of these pyramids follows closely with the bulk values. The energy gap increases between the two limits, In2O3 and Ga2O3. Applying GaxIn2-xO3 surface pyramids as a gas sensor uses transition state theory formalism. Thermodynamic quantities such as activation Gibbs energy, enthalpy, and entropy are needed for temperature-dependent calculations. A comparison of sensor response which is proportional to reaction rate as …

College Of Natural Sciences Newsletter, September - October 2023, College Of Natural Sciences

College of Natural Sciences Newsletters and Reports

Page 1 Dean's Message
Page 2 New Faculty an Staff for the Fall 2023 Semester
Page 3 Awards
Page 4 Student Ambassadors in CNS
Page 5 Meet our Jacks
Page 6-8 Events
Page 9-11 Media Coverage of CNS
Page 12-13 Spring 2023 Dean's List
Page 14 Open PRAIRIE Data

Eggshell-Alginate Composites (Eacs) As Eco-Friendly Adsorbents For Rhodamine B Uptake From Aqueous Solutions, Rusnadi Rusnadi, Mar’Atus Sholihah, Nurrahmi Handayani, Muhammad Ali Zulfikar

Karbala International Journal of Modern Science

The contamination of wastewater by Rhodamine B (RhB) poses a significant environmental concern due to its negative impacts on aesthetics, ecosystems, and human well-being. This study successfully synthesized eco-friendly egg-shell-alginate composites (EACs) as adsorbents by combining alginate solution, eggshell powder, and a 2% CaCl2 solu-tion. Characterization techniques including FTIR, SEM, TGA, and SAA were employed to analyze the EACs. FTIR analysis revealed characteristic absorption peaks corresponding to -OH groups, C=O groups, C-O groups, and the pres-ence of CO32-. The structural analysis confirmed the physical mixture of functional groups from eggshells and alginate, resulting in a homogeneous EACs mixture. TGA analysis …

Synthesizing Of Alginate Coated-Silver Nanoparticles Core-Shell For Detecting Of S-Naproxen Enantiomer In Pharmaceutical Formulation, Abdolrasol Barazandeh, Ghasem Najafpour-Darz, Afshar Alihossein, Sohrab Kazemi

Karbala International Journal of Modern Science

Core-shell nanoparticles were used in a unique direct UV-Vis spectrophotometric technique to detect the S-naproxen enantiomer. Silver nanoparticles (Ag NPs) covered with sodium alginate (Alg) shell, a naturally occurring biopolymer, made the core of the nanostructure. To name a few, TEM, FESEM, UV-Visible, DLS, ZP, AFM, XRD, EDX and FT-IR are among the analytical methods used to analyze the creation of the core-shell structure. Based on obtained results, spherical Ag@ Alg NPs with an average size of 27.4 nm (DTEM), hydrolytic size of 46 nm (DDLS) and surface charge of -60.9 mV were successfully synthesized. The effect of various reaction …

Microplastics In Water, Their Effects On The Aquatic Ecosystem And Human Public Health, And The Proposed Solutions, Mohanad Abouserie

The Undergraduate Research Journal

We could be swallowing a credit card's weight in plastic every week. Microplastic water pollution is becoming a threat to both humans and aquatic creatures. In this research, microplastic water contamination is discussed, and divergent solutions are proposed. This paper attempts to investigate the causes and effects of such pollution and analyze the current solutions for this issue. The adopted research method is secondary research, where several studies are explored and analyzed. This study explains numerous causes for this issue like cosmetics, cleaning products, factories, and sewage. Consequently, this contamination can negatively impact the organs and metabolisms of the living …

Multiple Structural And Functional Annotations Based In-Silico Characterization Of Q9brx8 Protein, Eiman Zahid, Muhammad Farhan Sarwar

Karbala International Journal of Modern Science

Numerous proteins found in humans are poorly understood because there is a dearth of experimental evidence. Hypothetical proteins (HPs) or uncharacterized proteins are the terms used to describe these proteins. In this work, one of these proteins, Q9BRX8, is investigated using in-silico or bioinformatics tools to reveal its significant properties. In this regard, NCBI for the sequence retrieval, ProtParam tool for analysis of physiochemical properties, SOPMA for secondary structure prediction, SWISS-Model for homology modelling, STRING for protein-protein interaction and HDOCK for protein-protein docking analysis among other tools, were incorporated. The physiochemical characteristics indicated that Q9BRX8, which has an instability score …

In Vitro Antioxidant, Anti-Inflammatory, And Photoprotective Activities Of Aqueous Extract Of The Endemic Plant Hammada Scoparia L. From Algeria, Benine Chaima, Djahra Ali Boutlelis, Laiche Ammar Touhami, Tlili Hajer, Tliba Ali, Ben Arfa Abdelkarim, Najjaa Hanen

Karbala International Journal of Modern Science

This study aimed to analyze the chemical profile and evaluate the biological activities of the aqueous extract of H. Scoparia, an endemic plant found in Southeastern Algeria. The aqueous extract was subjected to phytochemical screening, RP-HPLC, and FT-IR analysis. The anti-inflammatory activity was examined using the protein denaturation method, and the photoprotective activity was evaluated using UV-Visible spectrophotometry. The antioxidant activity was assessed using ABTS, DPPH, and FRAP assays. The study found the presence of various secondary metabolites such as polyphenols, tannins, and saponins. This study suggests that H. Scoparia extract has the potential as a natural source of bio-actives …

Quantifying Temperature-, Pressure-, And Nuclear Quantum Effects On Hydrophobic And Hydrophilic Water-Mediated Interactions, Justin T. Engstler

Dissertations, Theses, and Capstone Projects

Water-mediated interactions (WMIs) are responsible for diverse processes in aqueous solutions, including protein folding and nanoparticle aggregation. WMI may be affected by changes in temperature and pressure, and hence, they can alter chemical/physical processes that occur in aqueous environments. Traditionally, attention has been focused on hydrophobic interactions while, in comparison, the role of hydrophilic and hybrid (hydrophobic–hydrophilic) interactions have been mostly overlooked. Here, we study the role of T and P on the WMI between nanoscale (i) hydrophobic–hydrophobic, (ii) hydrophilic–hydrophilic, and (iii) hydrophilic–hydrophobic pairs of (hydroxylated/non-hydroxylated) graphene-based surfaces. We find that hydrophobic, hydrophilic, and hybrid interactions are all sensitive to …

Online Data Transmission Reduction Scheme For Energy Conservation In Wireless Video Sensor Networks, Iman Kadhum Abbood, Ali Kadhum Idrees

Karbala International Journal of Modern Science

Wireless Video Sensor Networks (WVSNs) are networks of low-cost, low-power camera sensor nodes. These nodes communicate locally and process information to meet an application's goal. WVSNs are extensively used in diverse monitoring applications, such as security, military, industrial, medical, and environmental monitoring. However, the transmission of large amounts of data collected by video sensor nodes in WVSNs poses challenges in terms of energy consumption, bandwidth usage, and network congestion. Reducing energy for processing and transmitting data in WVSNs is difficult due to the huge amount of sensed data in real-time. To address this issue, this paper proposes an Online Data …

Biogenesis Synthesis Of Zno Nps: Its Adsorption And Photocatalytic Activity For Removal Of Acid Black 210 Dye, Zahraa A. Najm, Mohammed A. Atiya, Ahmed K. Hassan

Karbala International Journal of Modern Science

This study investigated the treatment of textile wastewater contaminated with Acid Black 210 dye (AB210) using zinc oxide nanoparticles (ZnO NPs) through adsorption and photocatalytic techniques. ZnO NPs were synthesized using a green synthesis process involving eucalyptus leaves as reducing and capping agents. The synthesized ZnO NPs were characterized using UV-Vis spectroscopy, SEM, EDAX, XRD, BET, Zeta potential, and FTIR techniques. The BET analysis revealed a specific surface area and total pore volume of 26.318 m²/g. SEM images confirmed the crystalline and spherical nature of the particles, with a particle size of 73.4 nm. A photoreactor was designed …

Ultrasound Assisted Comparative Study Of Fucolam And So-Dium Alginate And Impact On Their Physiochemical Proper-Ties Using Box-Behnken Design, Uday Bagale, Ammar Kadi, Artem Malinin, Varisha Anjum, Irina Potoroko

Karbala International Journal of Modern Science

The article discusses about the possibility of comparing the impact of ultrasonic treatment on fucolam and sodium algi-nate. The purpose was to study the effect of micronization on the sulfated heteropolysaccharide fucolam, analyzing its dispersed state and accessibility by reducing its molecular weight and increasing antioxidant activity. The optimization of the micronization process was carried out using the Box-Behnken Design (BBD) method, with a sonication time ranging from 15 to 45 min, power ranging from 50 to 100 W/cm2, and temperature between 30 °C and 40 °C. The fixed lower fucolam concentration was 0.1%. The results illustrated that sonochemical treatment …

Deep Learning-Based Cad System For Predicting The Covid-19 X-Ray Images, Aqeel R. Talib, Hana’ M. Ali

Karbala International Journal of Modern Science

According to World Health Organization data, Coronavirus (COVID-19) has infected about 660, 378, 145 patients around the world. It is nonetheless difficult for physicians to detect COVID-19 infections out of CT or X-ray radiographs. Thus, several computer-aided diagnosis (CAD) systems based on deep learning and radiographs were developed to detect COVID-19 infections. However, the majority of approaches considered small datasets, which is ineligible to provide diverse COVID-19 radiographs. This work utilizes a massive number of X-ray radiographs, and compared standard CNN, DenseNet-121, and GoogLeNet for isolating COVID-19 infections out from normal and other pneumonia radiographs. The dataset in this work …

Representing Quantum Spins In Different Coordinate Systems For Modelling Rigid Body Orientation, Nadjet Zioui, Aicha Mahmoudi, Mohamed Tadjine

Karbala International Journal of Modern Science

Various methods for representing the spatial orientation and rotation of objects are presented and compared with the quantum bit state representation. By contrasting spherical, Euler angle, quaternion, and quantum spin coordinate systems, this work highlights important concepts regarding the rotation axis of the X gate. Several ambiguities and incomplete definitions associated with the qubit state representation are discussed, such as the spin around the qubit itself and the explanation of the considered rotation angles and signs. A mathematical analysis of the physical meaning of each eigenstate is provided along with a new comprehensive and meaningful YPR-based 3D representation of a …

Improving The Burt’S Sensitivity Using Noise Calibration Unit Via Crab Nebula Observations, Uday E. Jallod, Lana T. Ali, Hareth S. Mahdi, Kamal M. Abood

Karbala International Journal of Modern Science

Radio observations from astronomical sources like supernovae became one the most important sources of information about the physical properties of those objects. However, such radio observations are affected by various types of noise such as those from sky, background, receiver, and the system itself. Therefore, it is essential to eliminate or reduce these undesired noise from the signals in order to ensure accurate measurements and analysis of radio observations. One of the most commonly used methods for reducing the noise is to use a noise calibrator. In this study, the 3-m Baghdad University Radio Telescope (BURT) has been used to …

Chirality, Symmetry-Breaking, And Chemical Substitution In Multiferroics, Kiman Park

Doctoral Dissertations

Multiferroic materials attract significant attention due to their potential utility in a broad range of device applications. The inclusion of heavy metal centers in these materials enhances their magnetoelectric properties, yielding fascinating physical phenomena such as the Dzyaloshinskii–Moriya interaction, nonreciprocal directional dichroism, enhancement of spin-phonon coupling, and spin-orbit-entangled ground states. This dissertation provides a comprehensive survey of magnetoelectric multiferroics containing heavy metal centers and explores spectroscopic techniques under extreme conditions. A microscopic examination of phase transitions, symmetry-breaking, and structure-property relationships enhances the fundamental understanding of coupling mechanisms.

In A2Mo3O8 (A = Fe, Zn, Ni, and Mn), we use optical spectroscopy …

A Dft Analysis And Simple Hamiltonian Modeling Of A Molecular System Employed For Experimental Evidence Of Quantum Teleportation, Pedro Ulises Medina Gonzalez

Open Access Theses & Dissertations

Radical ion pairs (RIPs) have been used to demonstrate quantum teleportation in molecular systems for applications in quantum information science. Covalent organic donor-acceptor (D-A) molecules can produce RIPs through photo-induced charge transfer and an additional radical (R) molecule makes quantum teleportation possible. We present the electronic structure and analyze charge transfer excited states of a recently studied [1] D-A-R molecular system using density functional theory. The distances between donor-acceptor and donor-radical are about 12.9 \AA $\,$ and 21.9 \AA, respectively. The excitation energies are calculated using the perturbative delta-SCF method and agree with other conventional excited-state methods and experimental reference …

The Influence Of Allostery Governing The Changes In Protein Dynamics Upon Substitution, Joseph Hess

All Dissertations

The focus of this research is to investigate the effects of allostery on the function/activity of an enzyme, human immunodeficiency virus type 1 (HIV-1) protease, using well-defined statistical analyses of the dynamic changes of the protein and variants with unique single point substitutions ¹. The experimental data¹ evaluated here only characterized HIV-1 protease with one of its potential target substrates. Probing the dynamic interactions of the residues of an enzyme and its variants can offer insight of the developmental importance for allosteric signaling and their connection to a protein’s function. The realignment of the secondary structure elements can …

Dinitrogen Functionalization Using A Molybdenum Atom: Bridging The Gap Between Small And Coordination Complexes Via Quantum Mechanical Methods, Maria Virginia White

Doctoral Dissertations

Chemistry devotes a significant amount of its research to understanding small molecule activation from an electronic structure perspective to help with the investigation of the reaction pathways of catalytically active substances that can promote biomimetic catalysis. A large portion of the energy used annually in our planet is used for the artificial nitrogen fixation (Haber-Bosch process), which renders dinitrogen activation a subject of study. Molybdenum, a fourth row transitional metal, has demonstrated its effectiveness as an essential component of the dinitrogen reduction catalytic process. To better understand the multiple dinitrogen molybdenum binding modes, the work described herein combines wave function …

Watermark Hiding In Hdr Image Based On Visual Saliency And Tucker Decomposition, Roa'a M. Al-Airaji, Ibtisam A. Aljazaery, Haider Th. Salim Alrikabi

Karbala International Journal of Modern Science

Recently, great attention has been paid to high dynamic range (HDR) images because of their richly detailed and high dynamic range of intensity. The need for pre-processing of the HDR image format with tone mapping (TM) operators makes it unique; the TM operators are provided on display with a low dynamic range (LDR). On the other hand, TM can be regarded as an inevitable attack when protecting HDR image ownership is considered. An adaptive approach for concealing watermarks based on visual saliency and Tucker decomposition has been presented in this article. In the first step, three feature maps were produced …

62nd Annual Rocky Mountain Conference On Magnetic Resonance

Rocky Mountain Conference on Magnetic Resonance

Final program, abstracts, and information about the 62nd annual meeting of the Rocky Mountain Conference on Magnetic Resonance, co-endorsed by the Colorado Section of the American Chemical Society and the Society for Applied Spectroscopy. Held in Sonesta Denver Downtown, Denver, Colorado, July 23-27, 2023.

Enhanced Quantum Chemistry With Machine Learning, Brock Dyer

Physics and Astronomy Summer Fellows

This file is a catalogue of the relevant quantum mechanical and computer programming topics that I learned during the summer which will be helping me to generate an artificial intelligence that will be able to perform computational chemical calculations at a much faster rate and comparable or better accuracy than current methods.

Photoisomerizable Membrane Active Peptides, Cristina Ventura

Seton Hall University Dissertations and Theses (ETDs)

Membrane active peptides (MAPs) bind and partition into the cell membrane thus causing permeabilization. Many α-helical membrane active peptides contain central proline residues that distinguish the hydrophobic and hydrophilic faces of the helix. The proline induces a bend that produces a helix-hinge-helix motif. Mutation of these proline residues has a significant effect on the activity of the MAP. Azobenzene is a photoisomerizable molecule that switches from its trans to cis isomer upon excitation with ultraviolet (UV) light and from its cis to trans isomer upon excitation with visible light (VL). In this work it is hypothesized that the hinge function …

Photophysical And Photochemical Processes In Small Molecules And Materials For Solar Energy Conversion, Ethan Lambert

Honors Theses

The work covered in this thesis all falls under the theme of photophysical processes after light and matter interact. Those of primary interest are Raman scattering induced vibrations and excited state dynamics probed by transient absorption spectroscopy. Small molecules are studied with Raman spectroscopy and computational chemistry. These studies unearth the shifts in vibrational frequency as a function of charge transfer or receipt and how a quantitative assay of natural orbital populations and delocalization can offer both the nature and magnitude of this charge transfer. Further, a method is presented that builds upon previous work within the academic family tree; …

Table Of Contents

Journal of the South Carolina Academy of Science

No abstract provided.

Influence Of Platinum Nanoparticles On Ionic Transport And Hydrogen Reactivity Of Yttria-Stabilized Zirconia Thin Films, Firas Mahyob

Electronic Theses and Dissertations

Yttria-stabilized zirconia (YSZ) is a widely used ceramic material in solid oxide fuel cells, oxygen sensors, and sensing applications due to its high ionic conductivity, chemical inertness, and thermal stability. YSZ is promising active coating for use in miniaturized harsh environment wireless surface acoustic sensors to monitor gases such as H₂. Adding catalytic Pt nanoparticles can enhance gas reactivity and lead to associated film conductivity changes.

In this work, thin films with an (8% Y₂O₃ - 92% ZrO₂) composition were deposited onto piezoelectric langasite substrates using RF magnetron sputtering in Ar:O₂ - …

Improvements To Isru For Rocket Fuel Generation, Justin Sharp

James Madison Undergraduate Research Journal (JMURJ)

The development of efficient in-situ resource utilization (ISRU) technologies is crucial for the establishment of an extraterrestrial, self-sustaining colony. The generation of rocket fuel at potential colony locations is necessary to provide the transportation of people and cargo to and from these locations.Three processes are discussed for the improvement of ISRU methods to generate rocket fuel: electrolysis and electrochemical improvements to the process of crude fuel production, physical and chemical methods for separation of gaseous H2 and O2, and materials and cryogenics engineering for storage and transportation of liquid hydrogen (LH2) and liquid oxygen (LOX). Storage and transportation of cryogenics …

College Of Natural Sciences Newsletter, March - May 2023, College Of Natural Sciences

College of Natural Sciences Newsletters and Reports

Volume 4, Issue 2

Page 1 Dean's Message
Page 2-7 Awards and Recognition
Page 8 March 3rd Corothers Seminar
Page 9 54th Geography Convention
Page 10 Spring 2023 Day of Scholars
Page 11 2023 URSCAD Snaps
Page 12-14 Media Coverage of CNS
Page 15 Open PRAIRIE Data

Non-Destructive Imaging Of Phytosulfokine Trafficking In Plants Using Fiber-Optic Fluorescence Microscopy, Bernard Abakah

Electronic Theses and Dissertations

Plants secrete peptide ligands and use receptor signaling to respond to stress and control development. Understanding these phenomena is key to improving plant health and productivity for food, fiber, and energy applications. Phytosulfokine (PSK), a sulfated peptide hormone, regulates plant cell division, growth, and stress tolerance via specific phytosulfokine receptors (PSKRs). This study uses fiber-optic fluorescence microscopy to elucidate trafficking of PSK in live plants. The microscope features two-color optics and an objective lens connected to a 1-m coherent imaging fiber mounted on either a conventional upright microscope body or 5-axis positioning system (X–Y–Z plus pitch and yaw). PSK and …

Modeling Accuracy Matters: Aligning Molecular Dynamics With 2d Nmr Derived Noe Restraints, Milan Patel

Honors Scholar Theses

Among structural biology techniques, Nuclear Magnetic Resonance (NMR) provides a holistic view of structure that is close to protein structure in situ. Namely, NMR imaging allows for the solution state of the protein to be observed, derived from Nuclear Overhauser Effect restraints (NOEs). NOEs are a distance range in which hydrogen pairs are observed to stay within range of, and therefore experimental data which computational models can be compared against. To that end, we investigated the effects of adding the NOE restraints as distance restraints in Molecular Dynamics (MD) simulations on the 24 residue HP24stab derived villin headpiece subdomain to …