Chemistry Commons^™

Computational Investigations Into Astrochemical Inorganic Oxides, Ammonia Borane, And Genetic Algorithms, E. Michael Valencia

Honors Theses

The formulations of quantum mechanics in the early 1900s were exciting theoretical discoveries, but were not practical to apply until the advent of computers and the subsequent computational methods in 1951. With the introduction of tractable simplifications, procedures such as Hartree-Fock allowed for determination of properties of non-trivial systems. Presently, huge leads of computational power have allowed for extremely precise, quantitative work that can be applied to the human body, synthesis, or even astrochemical processes. This thesis presents works concerning 1) the history of quantum mechanics; 2) a brief primer on computational chemistry and its methods; 3) inorganic oxides in …

A Machine Learning Based Approach To Detect The Ethereum Fraud Transactions With Limited Attributes, Rabia Musheer Aziz, Mohammed Farhan Baluch, Sarthak Patel, Pavan Kumar

Karbala International Journal of Modern Science

Ethereum smart contracts have recently received new commercial applications and a lot of attention from the scientific community. Ethereum eliminates the requirement for a trusted third party by allowing untrusted parties to expose contract details in computer code. Nonetheless, as online commerce grows, plenty of fraudulent activities, such as money laundering, bribery, and phishing, emerge as major threats to trade security. For correctly recognizing fraudulent transactions, this paper developed a Light Gradient Boosting Machine (LGBM) technique-based model. The modified LGBM model optimized the parameters of Light GBM using the Euclidean distant structured estimation approach. This paper also examines the performance …

A Bi-Level Data Lowering Method To Minimize Transferring Big Data In The Sensors Of Iot Applications, Ali Kadhum M. Al-Qurabat, Ali Kadhum Idrees, Abdallah Makhoul, Chady Abou Jaoude

Karbala International Journal of Modern Science

In the IoT era, the number of devices connected to it continues to grow significantly. This can lead to an increase in the amount of reported data by these IoT devices. The reported data by the Sensor Nodes (SNs) to the Gateway (GW) drives these IoT sensors to consume their energy and storage. These problems can be solved by reducing the amount of data in the source nodes in order to reduce both the amount of energy consumed and the amount of storage required. Energy consumption represents one aspect of the Quality of Service (QoS) in the sensor nodes of …

An Economical Source For Peroxidase: Maize Cobs, Hathama Razooki Hasan, Ali Waleed Al- Ani

Karbala International Journal of Modern Science

According to the current situation of peroxidase (POD), the relevant studies on this enzyme indicated its importance as a tool in clinical biochemistry and different industrial fields. Most of these studies used the fruits and vegetables as source of this enzyme. So that in order to couple the growing requirements for POD with the recent demands for reduc-ing disposal volume by recycling the plant waste, the aim of the present study was to extract POD through management of municipal bio-waste of Iraqi maize species. A simple, green and economical method was used to extract this enzyme. Our results revealed that …

Efficient Removal Of Common Organic Pollutants From Water By Zn-Doped Tio2 Nanoparticles With Different Applications, Khaled Elgendy, Ibrahim Elmehasseb, Saleh Kandil

Karbala International Journal of Modern Science

Water purification via adsorption without energy consumption was considered a green process. Zn-doped TiO2 nanoparticles were fabricated by the Sol-gel method and characterized by different analysis techniques. Zinc doping of TiO2 increases the surface area to 26.7m2g-1 with adsorption results, 75.1%, 71.1%, and 68.2% for methylene blue, ofloxacin, and SLS, respectively. Variable affecting factors on adsorption have been studied. The adsorption behavior fitted with Langmuir and Freundlich equations than Temkin isotherm, indicating the preferred heterogeneous adsorption at equivalent adsorbent sites. The application of nanoparticles in many synthetic specimens of pollutants gave excellent removal results, which exceeded 75% of detoxification.

Synthesis Of Cuo/Zno And Mgo/Zno Core/Shell Nanoparticles With Plasma Jets And Study Of Their Structural And Optical Properties, Raghad S. Mohammed, Kadhim A. Aadim, Khalid A. Ahmed

Karbala International Journal of Modern Science

This paper reports the synthesis of CuO/ZnO and MgO/ZnO core/shell nanoparticles using atmospheric plasma jets. The characterization of the synthesized CuO/ZnO and MgO/ZnO core/shell nanoparticles were confirmed by a series of techniques, including X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray dispersive spectroscopy (EDS), transmission electron microscopy (TEM), and UV–Vis spectroscopy. The XRD analysis confirmed no other peaks related to the secondary phases for CuO, MgO, or ZnO, indicating the purity of these nanoparticles. Additionally, EDX analysis confirmed the formation of high purity CuO/ZnO and MgO/ZnO core/shell nanoparticles. The surface morphology, which represented the high agglomeration rate, was investigated using …

Numerical Analysis Of A Silicon-Based Electro-Optic Modulator, Mario Alberto García-Ramírez, Orfil González-Reynoso, Everardo Vargas-Rodríguez, Miguel Angel Bello-Jiménez, Abel García-Barrientos

Karbala International Journal of Modern Science

A phase shift electro-optic semiconductor structure that features a Mach-Zehnder Interferometer (MZI) is numerically analyzed. The interferometer structure considers a highly-doped Si-based waveguide that can control the phase shift by varying the refractive index through the carrier concentration while applying a control voltage. To analyze the structure, Kramers-Kronig dispersion relations, the effective index method and the Drude model are implemented within a finite element software. As a result, for an optical waveguide structure with a 9 mm length and 10 V, it is possible to obtain a phase shift by that allows, at the output of the MZI, total interference …

Partial Pseudo-Random Hashing For Transactional Memory Read/Write Data Processing And Validation, G M Sridevi, Ashoka D V, B V Ajay Prakash

Karbala International Journal of Modern Science

Development of a bypass parallel processing block is one of the emerging and interesting research areas in memory read/write application domain. Many Random Number Generation (RNG) techniques have been introduced for processing the data in storage memory. But the limitations include reduced efficiency, increased computational complexity, high area consumption and higher cost. This paper presents a novel dynamic memory register with optimal XOR design based on partial pseudo-random hashing to process transactional memory read/write data. Transfer characteristics of the current are analysed based on the pseudo differential pair for proficient memory utilization. A memory window is then created and adjusted …

A Content-Based File Identification Dataset: Collection, Construction, And Evaluation, Saja Dheyaa Khudhur, Hassan Awheed Jeiad

Karbala International Journal of Modern Science

File-Type Identification (FTI) is one of the essential functions that can be performed by examining the data blocks' magic numbers. However, this examination leads to a challenge when a file is corrupt, or these magic numbers are missing. Content-based analytics is the best way for file type identification when the magic numbers are not available. This paper prepares and presents a content-based dataset for eight common types of files based on twelve features. We designed our dataset to be used for supervised and unsupervised machine learning models. It provides the ability to classify and cluster these types into two levels, …

Nigella Sativa Methanol Extract Inhibits Pc-3 Cell Line Colonization, Induced Apoptosis, And Modulated Lc3-Based Autophagy, Yusuf Toy, Merve Kivrik, Marwa H. Alkhafaji, Aryan M. Faraj, Ibrahim H. Gecibesler, Can A. Ağca

Karbala International Journal of Modern Science

Nigella sativa has various pharmacological properties and has been used throughout history for a variety of reasons. However, there is limited data about the effects of Nigella sativa (NS) on human cancer cells. This study aimed at observing the roles of methanolic extract of N. sativa on apoptosis and autophagy pathway in the Human PC3 (prostate cancer) cell line. The cell viability was checked by MTT assay. Clonogenic assay was performed to demonstrate clonogenicity and Western blot was used to check caspase-3, TIGAR, p53, and LC3 protein expression. The results demonstrated that PC3 cell proliferation was inhibited, caspase-3 and p53 …

Ultrasound-Assisted Dibutyl Phthalate Nanocapsules Preparation And Its Application As Corrosion Inhibition Coatings, Uday Bagale, Ammar Kadi, Irina Potoroko, Vinay Rangari, Minakshi Mahale

Karbala International Journal of Modern Science

The current research employs an encapsulation of dibutyl phthalate (DBP) as a corrosion inhibitor in situ polymerization using a sonochemical method to form nanocapsules. The prepared nanocapsules were characterization by using Malvern particle size, Fouri-er transforms infrared spectroscopy (FTIR), Scanning electron microscope (SEM) and Transmission electron microscope (TEM), and thermal and mechanical test to check particle size, morphology, and stability of nanocapsules. Later prepared DBP nanocapsules were incorporated in standard epoxy coating to check its corrosion inhibition resistance. The results show that nanocapsules are spherical, with an average particle size of 337 nm. Scratch nanocapsules epoxy coating shows improves coating …

Heterogeneous Catalytic Degradation Of Dye By Fenton-Like Oxidation Over A Continuous System Based On Box–Behnken Design And Traditional Batch Experiments, Imad M. Luaibi, Mohammed A. Atiya, Ahmed K. Hassan, Zainab A. Mahmoud

Karbala International Journal of Modern Science

In this study, iron was coupled with copper to form a bimetallic compound through a biosynthetic method, which was then used as a catalyst in the Fenton-like processes for removing direct Blue 15 dye (DB15) from aqueous solution. Characterization techniques were applied on the resultant nanoparticles such as SEM, BET, EDAX, FT-IR, XRD, and zeta potential. Specifically, the rounded and shaped as spherical nanoparticles were found for green synthesized iron/copper nanoparticles (G-Fe/Cu NPs) with the size ranging from 32-59 nm, and the surface area was 4.452 m2/g. The effect of different experimental factors was studied in both batch and continuous …

Optical Measurement And Performance Prediction Of Solar Pv System In Al-Khidhir Zone/Iraq, Faten Sh. Zainulabdeen, Jaber O. Dahloos, Ahmed F. Atwan, Naseer K. Kasim

Karbala International Journal of Modern Science

People have tended for investing the sources of renewable energy, especially solar energy, as they are clean and environmentally friendly sources. The present work aims to invest the measured data of solar irradiance, maximum ambient temperatures and wind speed provided by Al Khidhir Meteorological Station to predict the minimum performance of photovoltaic solar systems (NT-R0E3E-SHARP) for electric power generation. The single diode model is used to calculate the minimum output power produced by solar module and its minimum conversion efficiency based on soalr irradiance, maximum ambient temperatures and wind speed throughout 2020. The results indicate that the annual solar irradiance …

Automated Parallel Optimization Of Simulation Parameters Using Modified Nelder-Mead Simplex Algorithm, Erina Mills

All Dissertations

Computational simulations used in many fields have parameters that define models that are used to evaluate simulated properties. When developing these models, the goal is to choose the parameters that best replicate a set of desired properties. Mathematical optimization methods can be used to optimize the simulation parameters by defining a function that uses simulation parameters as input and outputs a value describing how well a set of experimental properties are reproduced.

Because simulated properties are often calculated using stochastic sampling methods, this optimization involves an objective function that is noisy and expensive to evaluate. Also, optimization of the simulation …

Volume 13, Payton Davenport, Audrey Lemons, Jacob Shope, Haley Smith, Cassandra Poole, Rachel Cannon, Rachel Boch, Suzanne Stetson

Incite: The Journal of Undergraduate Scholarship

Introduction Dr. Roger A. Byrne, Dean

From the Editor Dr. Larissa “Kat” Tracy

From the Designers Rachel English, Rachel Hanson

The Effect of Compliment Type on the Estimated Value of the Compliment by Payton Davenport, Audrey Lemons, and Jacob Shope

The Imperial Japanese Military: A New Identity in the Twentieth Century, 1853–1922 by Haley Smith

Longwood University’s campus: Human-cultivated Soil has Higher Microbial Diversity than Soil Collected from Wild Sites by Cassandra Poole

Reminiscent Modernism: Poetry Magazine’s Modernist Nostalgia for the Past by Rachel Cannon

Challenges Faced by Healthcare Workers During the COVID-19 Pandemic: A Preliminary Study of Age and …

Computer Simulation Of Raman Spectra And Mode Assignment: Application To Methane, Oluwaseun Omodemi, Ciara Tyler, Martina Kaledin

Symposium of Student Scholars

This work uses driven molecular dynamics (DMD) method, in conjunction with an analytic PES calculated using MP2/aug-cc-pVDZ energies to identify and assign Raman vibrational modes of methane. Recently, a new linearized approach was proposed for the Polarizability Tensor Surfaces (PTS) that yields a unique solution to the least-squares fitting problem and provides a competitive level of accuracy compared to the non-linear PTS model. We used the previously reported B3LYP/6-31+G(d) molecular geometries for CH₄ and generated a new PTS at the MP2/aug-cc-pVDZ level of theory. The performance of the linearly parametrized functional form for the CH₄ PTS is examined. …

Computer Simulations And Network-Based Profiling Of Binding And Allosteric Interactions Of Sars-Cov-2 Spike Variant Complexes And The Host Receptor: Dissecting The Mechanistic Effects Of The Delta And Omicron Mutations, Gennady M. Verkhivker, Steve Agajanian, Ryan Kassab, Keerthi Krishnan

Mathematics, Physics, and Computer Science Faculty Articles and Research

In this study, we combine all-atom MD simulations and comprehensive mutational scanning of S-RBD complexes with the angiotensin-converting enzyme 2 (ACE2) host receptor in the native form as well as the S-RBD Delta and Omicron variants to (a) examine the differences in the dynamic signatures of the S-RBD complexes and (b) identify the critical binding hotspots and sensitivity of the mutational positions. We also examined the differences in allosteric interactions and communications in the S-RBD complexes for the Delta and Omicron variants. Through the perturbation-based scanning of the allosteric propensities of the SARS-CoV-2 S-RBD residues and dynamics-based network centrality and …

Development Of Effectual Substrates For Sers By Nanostructurs-Coated Porous Silicon, Fatima J. Moaen, Hammad R. Humud, Fouad G. Hamzah

Karbala International Journal of Modern Science

The current paper provides an efficient method for making active and effectual substrates used for detecting molecules by improving surface-enhanced Raman scattering (SERS). These substrates were fabricated using nanostructure-coated porous silicon. The nanostructures were prepared through the electrical exploding wire (EEW) technique. The silver nanowires (AgNWs) were coated with a polydopamine (PDA) layer to form an AgNWs@PDA colloidal solution. Then, the Ag wire was electrically exploded in the colloidal solution to form the (AgNWs@PDA@AgNPs) plasmonic nanostructures as a metal-insulator-metal. The effect of the plasmonic nanostructures’ morphologies on the absorptances spectra and SERS activities were studied utilising Rhodamine 6G (Rh6G) dye …

Preparation And Characteristics Study Of Porous Silicon For Vacuum Sensor Application, Noor S. Dawood, Mehdi Q. Zayer, Muslim F. Jawad

Karbala International Journal of Modern Science

Vacuum is a technique that can be employed to measure pressures less than atmosphere (101325 mbar), the vacuum is too important in numerous fields of life. In the present research, the sensor of vacuum has been produced using a porous layer of silicon (Psi). N-type of silicon wafer (Si) has been used for formulating Psi samples utilizing photo-electrochemical etching (PECE) technique. The experimental work was carried out under different etching times (30, 60, and 90 min) while fixing the other parameters, including (24%) Hydrofluoric (HF) acid and (20 mA/cm²) current density. The pore width and depth and porosity …

In-Vitro Evaluation Of High Dosage Of Curcumin Encapsulation In Palm-Oil-In-Water, Nanoemulsion Stabilized With A Sonochemical Approach, Uday Dasharath Bagale Phd, Aram Tsaturov, Irina Potoroko, Shital Potdar, Shirish Sonawane Phd

Karbala International Journal of Modern Science

Curcumin is unstable under different environmental conditions. To increase the bioavailability and stability of curcumin, it is proposed in the present study to encapsulate it in palm oil-in-water nanoemulsions using ultrasound. The present work deals with maximum curcumin encapsulation into oil forms stable nanoemulsion using a food-grade surfactant and examines its antioxidant assay and in-vitro study. The synthesized curcumin nanoemulsion (CuNE) shows particle size in the range of 14.7 ± 3 nm, 95 ± 0.5% encapsulation efficiency, and provides stability against different environmental parameters. Furthermore, in-vitro analysis of high dosage CuNE shows more than 80-90% retention during simulated gastric and …

Silver Nanoparticles Synthesized By Nd: Yag Laser Ablation Technique: Characterization And Antibacterial Activity, Sahar Naji Rashid Msc., Kadhim A. Aadim Ph.D., Awatif Sabir Jasim Ph.D.

Karbala International Journal of Modern Science

The pulsed laser ablation in liquid (PLAL) technique can produce high purity nanoparticles, it is a top-down physical method based on the principle of dividing metal ion bulk precursors into metal atoms, this method was used in this work to synthesize silver nanoparticles (AgPNs) by using Nd: YAG laser with two wavelengths (355 nm) and (532 nm) at energies (500 mJ) and (600 mJ) respectively, with the number of pulses (500, 600, 700, 800, and 900 pulses) for each wavelength. The properties of the prepared nanoparticles were investigated by UV-Vis, XRD, SEM with EDX, AFM, and FTIR analysis and then …

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

Karbala International Journal of Modern Science

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

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

Karbala International Journal of Modern Science

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

Editorial Board

Karbala International Journal of Modern Science

No abstract provided.

Imidazole Derivative Improves Antioxidant Status And Causes Differential Alteration Of Redox-Status In Drosophila Melanogaster, Elizabeth Temidayo Oluwayemi, Oluwakemi Josephine Awakan, Abiodun Omokehinde Eseola, Winfried Plass, Oluyomi Stephen Adeyemi

Karbala International Journal of Modern Science

This study investigated the toxicity of a new imidazole compound, 1-(1,4,5-triphenyl-1H-imidazol-2-yl)-naphthalen-2-ol, through the evaluation of selected oxidative stress markers and antioxidants. Both male and female D. melanogaster (3–5 days old) were fed a diet containing the imidazole derivative (20, 50, and 100 mg IMZ/kg diet) for five days. After cessation of imidazole treatment, half the population of the imidazole-exposed flies was homogenized for biochemical assays, while the other half of the flies was allowed to have a normal diet for an additional five days to see if any induced effect would be resolved. Imidazole derivatives did not significantly …

Glcms Based Multi-Inputs 1d Cnn Deep Learning Neural Network For Covid-19 Texture Feature Extraction And Classification, Elaf Ali Abbood, Tawfiq A. Al-Assadi

Karbala International Journal of Modern Science

Coronavirus disease 2019 epidemic (COVID-19) is an infectious disease that appeared because of the newest version of discovered coronavirus. The advent and rapid spread of this disease over the world necessitated a concerted effort to contain and eradicate it. Computer Tomography (CT) imaging and X-Ray images are considered as one of the important medical examinations used for disease diagnosis. To speed up and confirm the correctness of the medical diagnosis, many artificial intelligence techniques and machine learning methods are proposed. In this paper, a new and efficient proposed system is introduced to extract appropriate and meaningful features for CT scans …

A Convenient Green Method To Synthesize Β-Carotene From Edible Carrot And Nanoparticle Formation, Baker A. Joda, Zena M. Abed Al-Kadhim, Hussian J. Ahmed, Alaa K. H. Al-Khalaf

Karbala International Journal of Modern Science

A simple green chemistry approach was used to synthesize β-carotene from edible carrot without using solvent and heat. In this study, beta-carotene was extracted from edible carrots through a natural extraction method with several physical technical steps. The extracted sample was isolated using high-performance liquid chromatography (HPLC). A β-carotene peak was detected from HPLC with an absorbance maximum (2.135 mAU). The absorption of UV-Visible spectrum indicated that beta-carotene absorbs most strongly between 230-300 and 400-500 nm. The functional groups, namely, C=C (1649 cm^-1), =C-H (900-900 cm^-1) vibrations of antisymmetric deformation of CH₃ groups and CH …

Machine Learning-Based Soft Computing Regression Analysis Approach For Crime Data Prediction, Rabia Musheer Aziz, Aftab Hussain, Prajwal Sharma, Pavan Kumar

Karbala International Journal of Modern Science

The crime rate in India is considerably increasing day by day. Consequently, the data associated with crime is also increasing, opening doors for data-driven approaches to these data to extract insightful knowledge, which can help police and other law enforcement organizations of the country in crime control and prevention. Crime prediction using machine learning algorithms on crime data can predict region-wise crime counts. In this paper, a machine learning-based soft computing regression analysis approach for Indian Crime Data Analysis (ICDA) is proposed. Different regression algorithms, namely, Simple Linear Regression (SLR), Multiple Linear Regression (MLR), Decision Tree Regression (DTR), Support Vector …

Atomistic Simulation Of Na+ And Cl- Ions Binding Mechanisms To Tobermorite 14Å As A Model For Alkali Activated Cements, Ahmed Abdelkawy

Theses and Dissertations

The production of ordinary Portland cement (OPC) is responsible for ~8% of all man-made CO2 emissions. Unfortunately, due to the continuous increase in the number of construction projects, and since virtually all projects depend on hardened cement from the hydration of OPC as the main binding material, the production of OPC is not expected to decrease. Alkali-activated cement produced from the alkaline activation of byproducts of industries, such as iron and coal industries, or processed clays represents a potential substitute for OPC. However, the interaction of the reaction products of AAC with corrosive ions from the environment, such as Cl-, …

Development Of Scent Detection And Categorization Algorithm Using Gas Chromatography And Machine Learning, Alex Driehaus

Mahurin Honors College Capstone Experience/Thesis Projects

There are many looking to connect human senses to quantifiable data. Scents are categorized by their descriptions into scent families. These include citrus, floral, and woody. Similar descriptors designate similar families, while different descriptors correlate with different families. Dravnieks compiled an Atlas of chemical descriptors [1]. Such descriptors are cinnamon, fruity, and cadaverous. By analyzing the applicability of these descriptors, the chemicals will be sorted into their scent families.

Gas chromatography generates sample-specific signals of voltage over time. Chromatograms of known scents will serve as a basis for a convolutional neural network. This algorithm will be trained on these signals …