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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
Sun Jul 01 2018
Journal Name
Vacuum
Stability, electronic and vibrational properties of GaAlN wurtzoid molecules and nanocrystals: A DFT study
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Publication Date
Tue Mar 08 2022
Journal Name
Chemical Biology & Drug Design
SARS‐CoV‐2 and its variants of concern including Omicron: A never ending pandemic
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Abstract<p>The ongoing COVID‐19 pandemic caused by SARS‐CoV‐2 is associated with high morbidity and mortality. This zoonotic virus has emerged in Wuhan of China in December 2019 from bats and pangolins probably and continuing the human‐to‐human transmission globally since last two years. As there is no efficient approved treatment, a number of vaccines were developed at an unprecedented speed to counter the pandemic. Moreover, vaccine hesitancy is observed that may be another possible reason for this never ending pandemic. In the meantime, several variants and mutations were identified and causing multiple waves globally. Now the safety and efficacy of these vaccines are debatable and recommended to d</p> ... Show More
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Publication Date
Sun Jun 12 2011
Journal Name
Baghdad Science Journal
A Study of Wear Rate Epoxy Resin filled with SiO2 particle and Glass fibers
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This research is devoted to study the effect of different in weight percentage of Sio2 particles and glass fibers (5, 10, 15, 20) wt. % on the wear rate epoxy resin. The results show that the value of hardness increase with the increase for the weight percentage of reinforcing particles and fibers, while the wear rate decrease with the increase the load level of the reinforcing particles and fibers . The largest value of the hardness, and the lowest value of the wear rate for epoxy reinforced with 20% of SiO2, the wear rate increase in general with increasing the applied load.

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Publication Date
Thu Jul 21 2022
Journal Name
Energies
Dynamic Characteristics and Demonstration of an Integrated Linear Engine Generator with Alternative Electrical Machines
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A linear engine generator with a compact double-acting free piston mechanism allows for full integration of the combustion engine and generator, which provides an alternative chemical-to-electrical energy converter with a higher volumetric power density for the electrification of automobiles, trains, and ships. This paper aims to analyse the performance of the integrated engine with alternative permanent magnet linear tubular electrical machine topologies using a coupled dynamic model in Siemens Simcenter software. Two types of alternative generator configurations are compared, namely long translator-short stator and short translator-long stator linear machines. The dynamic models of the linear engine and linear generator, validated

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Publication Date
Sat Sep 30 2023
Journal Name
Iraqi Geological Journal
Large Benthonic Foraminifera Biozonation of Mishrif Formation at Tuba and Zubair Oilfield, Southern Iraq
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Mishrif Formation was deposited during The Cenomanian-Early Turonian, which has been studied in selected Tuba and Zubair OilFields, these wells (TU-5, TU-24, TU-40, ZB-41, ZB-42, and ZB-46) are located within Mesopotamian basin at southern Iraq and considered as a major carbonate reservoir in Iraq and the Arabian Gulf. The palaeontological investigations mainly depending on benthonic foraminifera of the studied wells of Tuba and Zubair Oilfields in Mishrif Formation, twenty-four species belonging to fourteen genera are recognized of benthonic foraminifera, which has been recognized through this study, especially benthonic foraminiferal, indicating four zones as follows:

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Publication Date
Tue Sep 30 2025
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Geomechanical properties evaluation of Mauddud formation based on experimental measurements and well log data
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    Mauddud formation is one of the most prominent formations in Northeastern Iraq due to its significant hydrocarbon reserves, making accurate geomechanical characterization essential for safe drilling operations and informed development planning. This study constructs a calibrated post-drill one dimensional mechanical earth model (1D-MEM) for selected wells, levering Techlog software to integrate rock mechanical data, image logs, multi-arm caliper measurements, conventional well logs, drilling reports, and core analyses. The methodology provides a detailed workflow for estimating geomechanical properties from log and image analysis to model calibration. Validation of the 1-D MEM performed through cross-comparison with direct me

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Publication Date
Wed Apr 01 2026
Journal Name
Journal Of Nanostructures
Synthesis of New Polymeric Composite Materials Derived from 2,2-(1,6-Dioxohexane-1,6-diyl) Dihydrazinecarbothioamide
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In this study, a new class of polymeric nanocomposites was synthesized and characterized.  One mole of dimethyl adipate and two moles of thiosemicarbazide in ethanol first reacted to form the compound [C1]. Compound [C1] then reacted with sodium hydroxide to produce compounds [C2]. Hydrazine hydrate reacted with compound [C2] to generate compound [C3]. Compound [C4] was synthesized from compound [C3] and maleic anhydride. A polymer [C5] is formed by the reaction of the compound [C4] with ammonium persulfate as an initiator. This polymer was then combined with nano: ZnNPs, AgNPs, SiNPs, or IONPs using a hotplate stirrer for 3 hours to produce nanocomposites [C6-C9]. FTIR, 1H-NMR, and Field Emission Scanning Electron Microscope (FESEM) were

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Publication Date
Mon Jan 01 2024
Journal Name
Research Journal Of Biotechnology
Evaluation of bacteriophage effect against multidrug-resistant Proteus mirabilis isolated from different clinical samples
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Publication Date
Sun Mar 01 2026
Journal Name
American Institute Of Physics
RAPD Typing of multidrug-resistant Klebsiella pneumonia possessing OqxA and OqxB Efflux pump genes
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Publication Date
Thu Aug 01 2024
Journal Name
Iop Conference Series: Earth And Environmental Science
Study on Strength Behavior of Expansive Soil Stabilized with Dune Sand and Sodium Silicate
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Abstract<p>When designing structures constructed on soil that undergoes volumetric changes due to variations in its moisture content, the upward pressure exerted by the soil poses a risk to the safety of the facilities. A significant number of researchers are looking into solutions to either treat these soils or lessen the detrimental consequences they have. One treatment option involves stabilizing these soils by adding low-expansion soil or materials, which can impact their swell characteristics. This study aimed to investigate the effect that the addition of dune sand and sodium silicate material would have on the swellability and strength behaviour of swellable bentonite soil. Soil samples w</p> ... Show More
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