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Exploring the Potential of Quantum Chemical Calculations for Synthesized Quinazoline Derivatives as Superior Corrosion Inhibitors in Acidic Environment
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Hydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), softness (Ϭ), absolute electronegativity (χ), fractions for electron transferred (ΔN), the ionization potential (I), (TE) and total energy were calculated. The obtained results of all quinazoline derivatives (APQ,AAQ,andAYQ) show almost the same corrosion inhibition with excellent efficiency. Density function theory (DFT) was used to investigate the relationship between the molecular structures and inhibitory efficacies of three quinazoline derivatives. The results of the analysis and measurement of Egap values revealed that the compound AYQ had a modest Egap of 4.999 eV and that strong values of Egap suggest that it will be easier to remove one electron from the HOMO orbital and deposit it in the LUMO orbital

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Publication Date
Tue Mar 01 2022
Journal Name
Iraqi Journal Of Physics
The Confinement Profile Effect on the Optical Properties in Different Inverse-shaped Single InGaN/GaN Quantum Wells
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In this work, the effects of size, and temperature on the linear and nonlinear optical properties in InGaN/GaN inverse parabolic and triangular quantum wells (IPQW and ITQW) for different concentrations at the well center were theoretically investigated. The indium concentrations at the barriers were fixed to be always xmax = 0.2. The energy levels and their associated wave functions are computed within the effective mass approximation. The expressions of optical properties are obtained analytically by using the compact density-matrix approach. The linear, nonlinear, and total absorption coefficients depending on the In concentrations at the well center are investigated as a function of the incident photon energy for different

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Publication Date
Sun Feb 25 2024
Journal Name
Baghdad Science Journal
Exploring Important Factors in Predicting Heart Disease Based on Ensemble- Extra Feature Selection Approach
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Heart disease is a significant and impactful health condition that ranks as the leading cause of death in many countries. In order to aid physicians in diagnosing cardiovascular diseases, clinical datasets are available for reference. However, with the rise of big data and medical datasets, it has become increasingly challenging for medical practitioners to accurately predict heart disease due to the abundance of unrelated and redundant features that hinder computational complexity and accuracy. As such, this study aims to identify the most discriminative features within high-dimensional datasets while minimizing complexity and improving accuracy through an Extra Tree feature selection based technique. The work study assesses the efficac

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Publication Date
Tue Feb 18 2025
Journal Name
Iranian Journal Of Science
Exploring Neimark-Sacker Bifurcation and Chaos Control in a Tri-species Discrete-Time Model
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Publication Date
Sun Mar 31 2024
Journal Name
Journal Of Optics
Novel characteristics of CQDs synthesized by electrochemical method
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Publication Date
Wed Dec 13 2017
Journal Name
Al-khwarizmi Engineering Journal
Physical and Mechanical Properties of Synthesized Doped Nanoferrite
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Nanoferrite materials have been synthesized by sol-gel auto combustion method. The effect of doping different percentages of Y2O3 (0.34 µm) on the physical and mechanical properties of selected mixed ferrite [(Li2.5Fe0.5) 0.9(Co4Fe2O4) 0.1] by adding 10% Cobalt ferrite was studied. Physical properties (i.e. .density, porosity and water absorption) were affected by the doping, where the density increased about 32% at 6 wt% Y2O3, while porosity has a drastically decreased about 80% at 6% Y2O3 and has a correlation effect on the mechanical properties(Splitting  tensile strength and Vicker

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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Copper Nanoparticles Synthesized in Biopolymer Matrix and Their Application in Antibacterial Activity
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Copper is a cheaper alternative to various noble metals with a range of potential applications in the field of nanoscience and nanotechnology. However, copper nanoparticles have major limitations, which include rapid oxidation on exposure to air. Therefore, alternative pathways have been developed to synthesize metal nanoparticles in the presence of polymers and surfactants as stabilizers, and to form coatings on the surface of nanoparticles. These surfactants and polymeric ligands are made from petrochemicals which are non- renewable. As fossil resources are limited, finding renewable and biodegradable alternative is promising.The study aimed at preparing, characterizing and evaluating the antibacterial properties of copper nanoparticle

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
study the effects of the polluted waste water on the environment
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to study the discribrion and the pollution in the environment in the south of baghdad samples of waste water from industrail units using the mercury in its process also

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Publication Date
Tue Feb 05 2019
Journal Name
Journal Of The College Of Education For Women
A study of Nutritional and Chemical Content in One Kind Chamomile Tea for Infant and Children
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This study has been performed for knowing the nutritional and chemical content of one kind chamomile tea for infant and children available in the pharmacy. The results have been showed that the percentage of essential compounds which represented with moisture, protein, fat, carbohydrate, ash and calories as 7.09%,0.01%,0.01%,92,81%, 0.08% and 371,37 Kal./100g, respectively of dry weight. Also the results have been showed that the percentage of chamomile plant extract that added to the tea as 5.74%. And the result of chemical test for effective materials in alcoholic extract showed consist Tannis, Glycosides, Flavonoids, Alkialoids,and Resins.

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Publication Date
Sun Dec 01 2002
Journal Name
Iraqi Journal Of Physics
A Hyperbolic Potential Field Model for Designing an Einzel Lens of Low Aberrations
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An analytical model in the form of a hyperbolic function has been suggested for the axial potential distribution of an electrostatic einzel lens. With the aid of this hyperbolic model the relative optical parameters have been computed and investigated in detail as a function of the electrodes voltage ratio for various trajectories of an accelerated charged-particles beam. The electrodes voltage ratio covered a wide range where the lens may be operated at accelerating and decelerating modes. The results have shown that the proposed hyperbolic field has the advantages of producing low aberrations under various magnification conditions and operational modes. The electrodes profile and their three-dimensional diagram have been determined whi

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Publication Date
Wed Feb 01 2017
Journal Name
Physics Letters A
Wake potential of swift ion in amorphous carbon target
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The wake potential and wake phenomena for swift proton in an amorphous carbon target were studied by utilising various dielectric function formalisms, including the Drude dielectric function, the Drude–Lorentz dielectric function and quantum dielectric function. The Drude model results exhibited a damped oscillatory behaviour in the longitudinal direction behind the projectile; the pattern of these oscillations decreases exponentially in the transverse direction. In addition, the wake potential extends slightly ahead of the projectile which also depends on the proton coordinate and velocity. The effect of electron binding on the wake potential, characterised by the ratio to 0.1, has been studied alongside the Drude–Lorentz dielectric

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