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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
Fri Jan 01 2016
Journal Name
International Journal Of Nanoelectronics And Materials
Wake potential of swift ions in copper target
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We investigate the interaction of proton with a solid target, describing the wake effects by taking fitted parameters with experimental values of energy loss function ELF for copper using the dielectric function of random phase approximation (RPA). The results exhibited a damped oscillatory behavior in the longitudinal direction behind the projectile. In addition, the wake potential becomes asymmetric around the z-axis with proton velocity values higher than Fermi velocity, as well as it depends on the position of projectile in cylindrical coordinates.

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Publication Date
Thu Sep 01 2022
Journal Name
Res Militaris
Patterns of thinking about chemical identity among students of the College of Education for Pure Sciences - Ibn Al-Haytham in Iraq
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Publication Date
Thu Jan 30 2020
Journal Name
Neuroquantology
HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolut

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Publication Date
Tue Jul 04 2023
Journal Name
Qalaai Zanist Scientific Journal
The Role of The Environmental Observer and The Environmental Police in Protecting the Environment in Iraqi Law
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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Environment and lifestyle Fish Qattan in the Euphrates River in central Iraq
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Studied the environment and fish life Qattan in the Euphrates River in central Iraq for the period from September 2002 until 2003 recorded the lowest temperature of the water during the month of January during the month of August ranged salinity ranges between 068

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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
Sun Mar 31 2024
Journal Name
Journal Of Optics
Novel characteristics of CQDs synthesized by electrochemical method
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Publication Date
Tue Mar 10 2026
Journal Name
Journal Of Engineering
Design and Implementation of ICT-Based Recycle-Rewarding System for Green Environment
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Publication Date
Mon Jan 01 2024
Journal Name
Journal Of Applied Engineering Science
Transient analysis of laminated plates in thermal environment
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Transient displacement of laminated plates under combined load based on Mantari' s displacement field are investigated. The solution is implemented under transient mechanical load (sinusoidal, step and triangular sinusoidal distributed pressures pulse) and thermal buckling for plates with different layer orientation and thickness ratio. Equations of motion based on higher-order theory are derived through Hamilton' s principle, and solved using Naviertype solution for simply supported laminated plates. The results are presented for many effective parameters such as the number of laminate and orientation on the dynamic response of plates. Results show the validity of this displacement field in studying response of laminated thick and

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Publication Date
Sat Dec 02 2017
Journal Name
Al-khwarizmi Engineering Journal
Fuzzy control of mobile robot in slippery environment
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The problem of independent motion control of mobile robot (МR) in conditions when unforeseen changes of conditions of interaction of wheels with a surface are considered. An example of such changes can be sudden entrance МR a slippery surface. The deployment of an autonomous unmanned ground vehicle for field applications provides the means by which the risk to personnel can be minimized and operational capabilities improved. In rough terrain, it is critical for mobile robots to maintain good wheel traction. Wheel slip could cause the rover to lose control and become trapped. This paper describes the application of fuzzy control to a feedback system within slippery environment. The study is conducted on an example of М

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