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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
Sat Jul 01 2023
Journal Name
Electric Power Systems Research
Analytical and measurement-based wideband two-port modeling of DC-DC converters for electromagnetic transient studies
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Power-electronic converters are essential elements for the effective interconnection of renewable energy sources to the power grid, as well as to include energy storage units, vehicle charging stations, microgrids, etc. Converter models that provide an accurate representation of their wideband operation and interconnection with other active and passive grid components and systems are necessary for reliable steady state and transient analyses during normal or abnormal grid operating conditions. This paper introduces two Laplace domain-based approaches to model buck and boost DC-DC converters for electromagnetic transient studies. The first approach is an analytical one, where the converter is represented by a two-port admittance model via mo

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Publication Date
Mon Jan 01 2024
Journal Name
2nd International Conference For Engineering Sciences And Information Technology (esit 2022): Esit2022 Conference Proceedings
Numerical solution to inverse coefficient problem for hyperbolic equation under overspecified condition of general integral type
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Publication Date
Fri Apr 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Comparing Bayes Estimators With others , for scale parameter and Reliability function of two parameters Frechet distribution
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Publication Date
Fri Sep 15 2023
Journal Name
Journal Of Baghdad University College Of Dentistry
Immunohistochemical evaluation for integrin binding sialoprotein on healing process of intrabony defect treated by bone sialoprotein
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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
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 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
Fri Jun 30 2017
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Comparative Study for Removal of Zn+2 Ions from Aqueous Solutions by Adsorption and Forward Osmosis
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The aim of this paper was to investigate the removal efficiencies of Zn+2 ions from wastewater by adsorption (using tobacco leaves) and forward osmosis (using cellulose triacetate (CTA) membrane). Various experimental parameters were investigated in adsorption experiment such as: effect of pH (3 - 7), contact time (0  - 220) min, solute concentration (10 - 100) mg/l, and adsorbent dose (0.2 - 5)g. Whereas for forward osmosis the operating parameters studied were: draw solution concentration (10 - 150) g/l, pH of feed solution (4 - 7), feed solution concentration (10 - 100) mg/l. The result showed that the removal efficiency by using adsorption was 70% and the removal efficiency by using forward osmosis was 96.2 %. 

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Publication Date
Mon Jan 01 2024
Journal Name
Lecture Notes In Electrical Engineering
A Method Combining Compressive Sensing-Based Method of Moment and LU Decomposition for Solving Monostatic RCS
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Publication Date
Sat Sep 01 2018
Journal Name
Journal Of Pharmaceutical Sciences And Research
Farnesoid X receptor is an exciting new perspective target for treatment of diverse pathological disorders: Review
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