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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 30 2021
Journal Name
Baghdad Science Journal
Variant Domination Types for a Complete h-ary Tree
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Graph  is a tool that can be used to simplify and solve network problems. Domination is a typical network problem that graph theory is well suited for. A subset of nodes in any network is called dominating if every node is contained in this subset, or is connected to a node in it via an edge. Because of the importance of domination in different areas, variant types of domination have been introduced according to the purpose they are used for. In this paper, two domination parameters the first is the restrained and the second is secure domination have been chosn. The secure domination, and some types of restrained domination in one type of trees is called complete ary tree  are determined.

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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Fracture Toughness and Hardness studying for Polymer-Ceramic Composite
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A particulate composite material was prepared by adding the Titanium dioxide (TiO2) with a particle size of (75-150) µm to Epoxy resin at weight percentage of (10%,20%,30%,40%,50%).The following some mechanical properties were studied,fracture toughness, hardness.casting preparation methods were used in this study includes preparing plate of matrix and composites. specimens were prepared according to ASTM for the Mechanical properties tests. After that Another samples were heat treated for three and six hour at 65C?. Fracture toughness (Kic) represent for stress intensity factor results were showed that the curve of three hours aging increases in fracture toughness (Kic) for composites but for six hours aging increases fracture tough

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Publication Date
Mon Oct 01 2018
Journal Name
Iraqi Journal Of Physics
Optical properties for prepared polyvinyl alcohol/ polyaniline/ ZnO nanocomposites
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The optical energy gap and optical constants such as the reflective index, dielectric constant have been evaluated due to The optical transmission and UV-VIS absorption spectra have been recorded in the wavelength (200 - 1100 nm) for PVA/PANI polymer blends and PVA/PANI/ZnO nanocomposites with different concentrations of ZnO (0.02, 0.05, 0.07, 0.1and 0.2) wt %. The results indicate that the materials have allowed direct transition. The reflection index and dielectric constant are increase with wavelength

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Using He-Ne laser irradiation for enhancing cartilage Autografts
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thirty adult NewZealand rabbits used in this study, they were divided in to two groups (control and treaded with Helium — Neon laser). A square skin flap done on the medial aspect of the auricle of both sides, a square piece of cartilage incised, pealed out from each auricle and fixed in the site of the other, then the flaps sutured .The site of the operation in the rabbits of the treated group were irradiated using a Helium —Neon laser with (5mw) power for (10 days) began after the operation directly, (3 rabbits) from each group used for collection of specimens for histopathological examination at the weeks (1,2,3,4, & 6) weeks post the operation .The results revealed Early invasion of the matrix with elastic fibers which continue to t

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Publication Date
Fri Nov 01 2013
Journal Name
Al-nahrain Journal Of Science
Modified third order iterative method for solving nonlinear equations
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Many numerical approaches have been suggested to solve nonlinear problems. In this paper, we suggest a new two-step iterative method for solving nonlinear equations. This iterative method has cubic convergence. Several numerical examples to illustrate the efficiency of this method by Comparison with other similar methods is given.

Publication Date
Mon Jan 20 2020
Journal Name
Kuwait Journal Of Science
Three iterative methods for solving Jeffery-Hamel flow problem
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In this article, the nonlinear problem of Jeffery-Hamel flow has been solved analytically and numerically by using reliable iterative and numerical methods. The approximate solutions obtained by using the Daftardar-Jafari method namely (DJM), Temimi-Ansari method namely (TAM) and Banach contraction method namely (BCM). The obtained solutions are discussed numerically, in comparison with other numerical solutions obtained from the fourth order Runge-Kutta (RK4), Euler and previous analytic methods available in literature. In addition, the convergence of the proposed methods is given based on the Banach fixed point theorem. The results reveal that the presented methods are reliable, effective and applicable to solve other nonlinear problems.

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Publication Date
Tue Dec 01 2015
Journal Name
2015 9th Malaysian Software Engineering Conference (mysec)
Factors for communication technologies selection within virtual software teams
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Publication Date
Tue Nov 19 2024
Journal Name
Aip Conference Proceedings
CT scan and deep learning for COVID-19 detection
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Publication Date
Fri Dec 01 2017
Journal Name
Journal Of Computational And Theoretical Nanoscience
Three-Dimensional Seismic Response Analysis for a Rockfill Dam
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Publication Date
Mon Oct 01 2018
Journal Name
2018 Ieee/acs 15th International Conference On Computer Systems And Applications (aiccsa)
Utilizing Hopfield Neural Network for Pseudo-Random Number Generator
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