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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 Mar 17 2016
Journal Name
International Journal Of Computer Applications
Analysis of Wind Speed Data and Annual Energy Potential at Three locations in Iraq
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Publication Date
Tue Apr 02 2024
Journal Name
Iraqi Journal Of Applied Physics
Evaluation of Corrosion Resistance of Laser-Treated and PEKK-Coated Titanium
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This research focuses on improvement of the corrosion behaviour of commercial pure titanium (Ti) grade II when exposed to Hank’s solution through different surface treatments. The disc shape of titanium samples were constructed to be divided according to their surface treatment. The first experimental group the Ti sample was exposed to computer numerical control (CNC) fiber laser machine. Whereas, the other experimental group the Ti sample was only coated with Polyetherketon keton (PEKK) by using carbon dioxide (CO2) laser technique while the last experimental group the Ti sample was treated with CNC fiber laser followed by PEKK coating by using CO2 laser technique. All were compared with the untreated control group. The electrochemical a

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Publication Date
Sat Jun 30 2001
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Optimizing Viscous Flow in Pipes Through Improved Flow Conditions and Chemical Injections
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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
The study of some physical and chemical characteristics in drinking water treatment plant of Jurf Al- Sakar subdestric in Babylon governorate, Iraq
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Some physical and chemical characteristics of Jurf Al- Sakar drinking water plant in Babylon governorate have been studied. Seven locations for this plant were selected. These were the drinking water treatment plant source on Euphrates River before entering the plant, precipitation, filtration and collection tanks, and also after leaving the plant at distances of one meter, 4 and 8 km. The samples were collected bimonthly from October, 2002 to August, 2003. Some results match with the national and international standard characters while the other characters (Turbidity, total hardness, calcium, nitrate, phosphate and the biological oxygen demand values) were not match. The present study showed that drinking water treatment plant is undrinka

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Publication Date
Wed May 22 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Assessment of Urine and Serum Exosomes as Biomarkers for the Diagnosis of Bladder Cancer
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Background: Bladder cancer (BC) is the most common malignant tumor in the urinary tract and the tenth most common malignancy worldwide. Exosomes are 40–100 nm-diameter nanovesicles that are either released straight from the plasma membrane during budding or merged with the plasma membrane by multivesicular bodies. Objectives: To assess the proportion of serum and urinary Exosome levels in urinary bladder cancer patients, as well as their impact on the disease. Methods: From January 2023 to June 2023, a total of 45 samples of blood and urine were collected from individuals diagnosed with bladder cancer at the Ghazi Hariri Hospital for Specialized Surgery. They included 45 male and female patients, varying in age, as well as 45 heal

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Publication Date
Thu Jun 30 2022
Journal Name
International Journal Of Drug Delivery Technology
Synthesized Zinc Oxide Nanoparticles by The Precipitation Method on Streptococcus Spp From Dental Carries and Cytotoxicity Assay
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In this article the nanoparticles synthesis of ZnO (Nps) by using the precipitation method at concentrations range (0.5, 0.25, 0.125, 0.0625, 0.03125) mg/mL and then activity was examined against Streptococcus spp that causing dental caries in vitro by well diffusion method, find these concentrations effected in these bacteria and better concentration is 0.03125. ZnO Nps were characterization by EDS to prove this particles are ZnO, and also characterized by atomic force microscope (AFM), X-ray Diffraction (XRD) and TEM, from these technic found that the average size about 30.52 nm and hexagonal shape. The UV-visible result reveals that the large band is observed at 340.8 nm, Zeta potential show that the surface charge is 30.19 mv an

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Publication Date
Sun Mar 02 2014
Journal Name
Baghdad Science Journal
Corrosion Protection Study of Carbon Steel and 316 Stainless Steel Alloys Coated by Nanoparticles
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The Corrosion protection effectiveness of Alimina(Al2O3,50nm)and Zinc oxide (ZnO,30nm) nanoparticales were studied on carbon steel and 316 stainless steel alloys in saline water (3.5%NaCl)at four temperatures: (20,30,40,50 OC)using three electrodes potentiostat. An average corrosion protection efficiencies of 65 %and 80% was achieved using Al2O3 NP's on carbon steel and stainless steel samples respectively, and it seems that no effect of rising temperature on the performances of the coated layers. While ZnO NP'S showed protection efficiency around 65% for the two alloys and little effected by temperature rising on the performanes of the coated layers. The morphology of the coated spesiemses was examined by Atomic force microscope.

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Publication Date
Fri Mar 31 2017
Journal Name
Al-khwarizmi Engineering Journal
Corrosion Behavior of Nanocomposite Al-9 wt% Si Alloy Reinforced with Carbon Nanotubes
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An effort is made to study the effect of composite nanocoating using aluminum-9%wt silicon alloys reinforced with different percentage (0.5,1,2,4)wt.% of carbon nanotubes (CNTs) using  plasma spraying. The effect of this composite on corrosion behavior for AA6061-T6 by extrapolation Tafel test in sea water 3.5wt% NaCl was invested. Many specimens where prepared from AA6061-T6 by the dimension (15x15x3)mm as this first set up and other steps include coating process, X-ray diffraction and SEM examination .The results show the CNTs increase the corrosion rate of the nanocomposite coatings with increasing the weight percentage of CNTs within the Al-Si matrix. Al-9wt%Si coating layer itself has less corrosion rate if compared with both n

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Publication Date
Thu Feb 20 2025
Journal Name
Experimental Oncology
The Potential Role of HDAC1 and HDAC3 Immunoexpression in P53 Downregulation and Tumor Aggressiveness of Colon and Rectum Carcinomas Patients
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Background. Colorectal cancer, ranking second place in global cancer mortality, arises from diverse causes. There is growing recognition of the substantial involvement of the epigenetic modifications of histones at the DNA level in the occurrence of CRC. Aim. To assess the expression of p53, HDAC1, and HDAC3 proteins in a cohort of CRC patients and to analyze potential relationship between their expression and the stages of CRC progression. Materials and Methods. The retrospective investigation was carried out on 95 paraffin-embedded CRC tissue samples. The expression of p53, HDAC1, and HDAC3 was assessed immunohistochemically. Results. Notably, the expression of the p53 protein in CRC tissue samples exhibited a prominent correlatio

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Publication Date
Fri Sep 15 2023
Journal Name
Journal Of Optics
Studying of the structural and optical properties of titanium dioxide nanoparticles prepared by chemical method
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