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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
Thu Dec 28 2017
Journal Name
Al-khwarizmi Engineering Journal
Mechanical Properties and Corrosion Behavior of Low Carbon Steel Weldments
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This research involves studying the mechanical properties and corrosion behavior of “low carbon steel” (0.077wt% C) before and after welding using Arc, MIG and TIG welding. The mechanical properties include testing of microhardness, tensile strength, the results indicate that microhardness of TIG, MIG welding is more than arc welding, while tensile strength in arc welding more than TIG and MIG.

The corrosion behavior of low carbon weldments was performed by potentiostat at scan rate 3mV.sec-1 in 3.5% NaCl to show the polarization resistance and calculate the corrosion rate from data of linear polarization by “Tafel extrapolation method”. The results indicate that the TIG welding increase the corrosion current d

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Publication Date
Mon Jan 29 2024
Journal Name
Proceedings Of The International Conference On Research Advances In Engineering And Technology - Itechcet 2022
Liquefaction potential effect in Makhool Earth dam under seismic impact
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This study is directed at investigating the liquefaction potential within earth dams using numerical modelling by two-dimensional finite element analyses method for considering the Makhool earth dam on the Tigris River in Iraq. The effect of peak ground acceleration of 0.02g, 0.04g, 0.06g, and 0.08g is viewed for a shell, and the crest is presented for all scaled earthquake duration 25 s, 50 s, 75 s, and 100 s. The current study program comprises selecting a representative history point within the Makhool earth dam as a case study. Many points were allocated at different locations within the shell and crest to observe the fluctuation in the factor of safety against liquefaction. The seepage analysis results viewed graphically for the operat

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Publication Date
Sat Jan 01 2011
Journal Name
Iraqi Journal Of Physics
Single Particle Level Density in a Harmonic – Oscillator Potential Well
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The purpose of this paper is to study the properties of the
partial level density ( ) l g and the total level density g ( ),
numerically obtained as a l sum of ( ) l g up to 34 max l  , for
a Harmonic – Oscillator potential well. This method applied the
quantum – mechanical phase shift technique and concentrated
on the continuum region. Also a discussion of peculiarities of
quantal calculation for single particle level density of energy –
dependent potential

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Publication Date
Wed Oct 23 2013
Journal Name
Journal Of Microbiology And Biotechnology Research
Optimization of flocculation conditions of exopolysaccharide biofloculant from Azotobacter chrococcum and its potential for river water treatment
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Bacteria strain H8, which produces high amount of exopolysaccharide (EPS), was isolated from soil, and identified as strain of Azotobacter chrococcum by its biochemical /physiological characteristics, EPS was extracted, partially purified and used as bioflocculant. The biochemical analysis of the partially purified EPS revealed that it was an alginate. analysis of EPS by Fourier transform infrared spectrometry (FTIR) show that the -OH groups present in bioflocculant are clearly seen at 3433.06 cm-1, the peaks attributed to the -CH3 groups present at 2916.17 cm-1 , and some distinct peaks such as carboxyl group showed strong absorption bands at 1604.66 cm-1, 1411.80 cm-1 and 1303.79 cm-1 indicate the chemical structure of alginate. The effe

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Publication Date
Thu Aug 01 2024
Journal Name
Journal Of Taibah University Medical Sciences
Cytotoxic properties of Pelargonium graveolens leaf extract and its green-synthesized gold nanoparticles (in vitro study)
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Publication Date
Sun Mar 19 2023
Journal Name
Journal Of Educational And Psychological Researches
The Effect of Using the Generative Learning Model on the Achievement of First-Grade Intermediate Students of Chemical Concepts in Science
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Abstract

The current research aims to identify the effect of using a model of generative learning in the achievement of first-middle students of chemical concepts in science. The researcher adopted the null hypothesis, which is there is no statistically significant difference at the level (0.05) between the mean scores of the experimental group who study using the generative learning model and the average scores of the control group who study using the traditional method in the chemical concepts achievement test. The research consisted of (200) students of the first intermediate at Al-Farqadin Intermediate School for Boys affiliated with the Directorate of General Education in Baghdad Governorate / Al-Karkh 3 wit

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Publication Date
Sun Sep 06 2009
Journal Name
Baghdad Science Journal
Influence of Immersion Period on the Corrosion Behavior of Heat Treated Biomedical Alloy Ti -5Al - 2.5Fe
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Heat treatment by solid solution method in the ?+? phase region was used at 970°C for Ti-5Al-2.5Fe alloy. The specimens cooled under different cooling media [water quenched (WQ), air cooled (AC) and furnace cooled (FC)], and subsequently aged at 550°C for 4 hours. Five specimens from each treatment were immersed in simulated body fluid SBF for a period of time (3 months). The dependence of corrosion rate on compositional variation in the phases resulted from various type of cooling rates are discussed based on immersion tests. The EDXA results show the precipitation of phosphate and calcium compounds on the alloy after 3 months of immersion in blood plasma solution forming a bone-like apatite, which enhanced the alloy biocompatibility ma

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Publication Date
Thu Jun 29 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Synthesis of Novel Porphyrin Derivatives and Investigate their Application in Sensitized Solar Cells
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Solar energy has significant advantages compared to conventional sources such as coal and natural gas, including no emissions, no need for fuel, and the potential for installation in a wide range of locations with access to sunlight. In this investigation, heterocyclic derivatives were synthesized from several porphyrin derivatives (4,4',4",4"'-(porphyrin-5,10,15,20-tetrayl) tetra benzoic acid) compound (3), obtained by reaction Pyrrole with 4-formyl benzoic acid. Subsequently, porphyrin derivative-component amides 5a, 5b, and 5c were produced by reacting compound (3) with amine derivatives at a 1:4 molar ratio. These derivatives exhibited varying sensitivities for utilization in solar cells, with compound 5a displaying the highest power

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Publication Date
Sat Jul 08 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
The Effect of Coumarin Derivatives(compounds) on the Vibrio cholerae Isolates from Different Clinical Iraqi Sources
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From a large number of bacterial samples collected from different hospital in Iraq in central  health laboratory ,only ten isolates were identified primary as Vibrio. A number of  morphology and biochemical test were carried out to complete this identification that showed all bacterial isolates were related to Vibrio cholerae .In this study  all Vibrio isolates were investigated for Bio typing and the result showed that all (10) isolate were related to (Eltor biotypes) .Also, the susceptibility test towards eight antibiotics were carried  out .

Results shows that  ciprofloxacin , Norfloxacin, Erythromycin, Ampicillin,  ceftriaxone  and Amikacin were the most effective

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Publication Date
Sun Sep 01 2024
Journal Name
Results In Engineering
Implementation of a control and monitoring system for a cathodic protection cell to mitigate localized corrosion in fixed and mobile steel structures
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