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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
8th Conference On Power Electronics, Machines And Drives (pemd), Glasgow, Uk
Design of tubular moving magnet linear alternator for use with an external combustion - free piston engine
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Publication Date
Tue Jan 01 2019
Journal Name
Aip Conference Proceedings
Theoretical calculation for sputtering yield of beryllium copper alloy bombarded by Argon, nitrogen and oxygen ions
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Publication Date
Fri Jan 31 2020
Journal Name
Iraqi Geological Journal
ESTIMATION OF SHEAR WAVE VELOCITY FROM WIRELINE LOGS DATA FOR AMARA OILFIELD, MISHRIF FORMATION, SOUTHERN IRAQ
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Shear wave velocity is an important feature in the seismic exploration that could be utilized in reservoir development strategy and characterization. Its vital applications in petrophysics, seismic, and geomechanics to predict rock elastic and inelastic properties are essential elements of good stability and fracturing orientation, identification of matrix mineral and gas-bearing formations. However, the shear wave velocity that is usually obtained from core analysis which is an expensive and time-consuming process and dipole sonic imager tool is not commonly available in all wells. In this study, a statistical method is presented to predict shear wave velocity from wireline log data. The model concentrated to predict shear wave velocity fr

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Publication Date
Sat Dec 31 2022
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of Robust Circular S and Circular Least Squares Estimators for Circular Regression Model using Simulation
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In this paper, the Monte-Carlo simulation method was used to compare the robust circular S estimator with the circular Least squares method in the case of no outlier data and in the case of the presence of an outlier in the data through two trends, the first is contaminant with high inflection points that represents contaminant in the circular independent variable, and the second the contaminant in the vertical variable that represents the circular dependent variable using three comparison criteria, the median standard error (Median SE), the median of the mean squares of error (Median MSE), and the median of the mean cosines of the circular residuals (Median A(k)). It was concluded that the method of least squares is better than the

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Publication Date
Thu Sep 15 2022
Journal Name
Journal Of Baghdad College Of Dentistry
Immunohistochemical evaluation for integrin binding sialoprotein on healing process of intrabony defect treated by bone sialoprotein
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Background: Bone defect healing is a multidimensional procedure with an overlapping timeline that involves the regeneration of bone tissue. Due to bone's ability to regenerate, the vast majority of bone abnormalities can be restored intuitively under the right physiological conditions. The goal of this study is to examine the immunohistochemistry of bone sialoprotein in order to determine the effect of local application of bone sialoprotein on the healing of a rat tibia generated bone defect. Materials and Methods: In this experiment, 48 albino male rats weighing 300-400 grams and aged 6-8 months will be employed under controlled temperature, drinking, and food consumption settings. The animals will be subjected to a surgical procedure o

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Publication Date
Sun Sep 25 2022
Journal Name
American Scientific Research Journal For Engineering, Technology, And Sciences
Design and Fabrication of an Electromechanical Tester to Perform Two-dimensional Tensile Testing for Flexible Materials
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There are many diseases that affect the arteries, especially those related to their elasticity and stiffness, and they can be guessed by estimating and calculating the modulus of elasticity. Hence, the accurate calculation of the elastic modulus leads to an accurate assessment of these diseases, especially in their early stages, which can contribute to the treatment of these diseases early. Most of the calculations used the one-dimensional (1D) modulus of elasticity. From a mechanical point of view, the stresses to which the artery is subjected are not one-dimensional, but three-dimensional. Therefore, estimating at least a two-dimensional (2D) modulus of elasticity will necessarily be more accurate. To the knowledge of researchers, there i

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Publication Date
Tue Jan 01 2019
Journal Name
Journal Of Global Pharma Technology
Phenotypic, genotypic correlation and path coefficient for several traits of maize under watered and water stress
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Publication Date
Sat Oct 22 2022
Journal Name
Aro-the Scientific Journal Of Koya University
Classification of Different Shoulder Girdle Motions for Prosthesis Control Using a Time-Domain Feature Extraction Technique
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Abstract—The upper limb amputation exerts a significant burden on the amputee, limiting their ability to perform everyday activities, and degrading their quality of life. Amputee patients’ quality of life can be improved if they have natural control over their prosthetic hands. Among the biological signals, most commonly used to predict upper limb motor intentions, surface electromyography (sEMG), and axial acceleration sensor signals are essential components of shoulder-level upper limb prosthetic hand control systems. In this work, a pattern recognition system is proposed to create a plan for categorizing high-level upper limb prostheses in seven various types of shoulder girdle motions. Thus, combining seven feature groups, w

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Publication Date
Sat Mar 01 2025
Journal Name
Geoenergy Science And Engineering
Empirical model for predicting slug-pseudo slug and slug-churn transitions of upward air/water flow
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A pseudo-slug flow is a type of intermittent flow characterized by short, frothy, chaotic slugs that have a structure velocity lower than the mixture velocity and are not fully formed. It is essential to accurately estimate the transition from conventional slug (SL) flow to pseudo-slug (PSL) flow, and from SL to churn (CH), by precisely predicting the pressure losses. Recent research has showed that PSL and CH flows comprise a significant portion of the conventional flow pattern maps. This is particularly true in wellbores and pipelines with highly deviated large-diameter gas-condensate wellbores and pipelines. Several theoretical and experimental works studied the behavior of PSL and CH flows; however, few models have been suggested to pre

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Publication Date
Sun Aug 01 2021
Journal Name
Journal Of Engineering Science And Technology
Green synthesis of iron nanoparticle using tea leave extract for removal ciprofloxacin (CIP) from aqueous medium
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The approach of green synthesis of bio-sorbent has become simple alternatives to chemical synths as they use for example plant extracts, plus green synthesis outperforms chemical methods because it is environmentally friendly besides has wide applications in environmental remediation. This paper investigates the removal of ciprofloxacin (CIP) using green tea nano zero-valent iron (GT-NZVI) in an aqueous solution. The synthesized GT-NZVI was categorized using SEM, AFM, BET, FTIR, and Zeta potentials techniques. The spherical nanoparticles were found to be nano zero-valent, with an average size of 85 nm and a surface area of 2.19m2/g. The results showed that the removal efficiency of ciprofloxacin depends on the initial pH (2.5-10),

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