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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
Sun Sep 30 2012
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Polyvinyl Alcohol – Sodium Nitrite Water Soluble Composite as a Corrosion Inhibitor for Mild Steel in Simulated Cooling Water
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The inhibitive action of polyvinyl alcohol –sodium nitrite (PVASN) composite on the corrosion of mild steel in simulated cooling water (SCW) has been investigated by weight loss and potentiodynamic polarization. The effect of composite concentration (PVA/SN) , pH, and exposure time on corrosion rate of mild steel were verified using 2 levels factorial design and surface response analysis through weight loss approach, while the electrochemical measurements were used to study the behavior of mild steel in (SCW) with pH between 6 and 8 and in absence and presence of (PVA) in solution containing different concentration of NaNO2. It was verified that all three main variables studied were statistically significant while their interaction is

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Publication Date
Sun Sep 29 2019
Journal Name
Iraqi Journal Of Science
Enhancing of Corrosion Protection of Steel Rebar in Concrete Using TiO2 Nanoparticles as Additive
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     Nanomaterials became targeted materials for many important applications due to its huge surface area and quantum confinement effects. In this work TiO2 nanoparticles (30nm) were used as additive to enhance the corrosion protection of steel rebar in artificial concrete solution (Ca(OH)2 (2g), KOH (22.44mg), NaOH (8mg) in 1L of distilled water) against saline environment (3.5%NaCl) at four temperatures; 20, 30, 40, and 50á´¼C. Three different concentrations of TiO2 NPs were used namely; 1, 3, and 5% by weight. The corrosion parameters and pitting probability were followed using Tafel and cyclic polarization plots respectively. Protection enhancement was recorded at all TiO2<

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Publication Date
Thu Jan 31 2019
Journal Name
International Journal Of Ambient Energy
Energy generation by membraneless microfluidic fuel cell using acidic wastewater as a fuel
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A simple and novel membraneless paper-based microfluidic fuel cell was presented in this study. The occurrence of laminar flow was employed to ensure no mixing of the fuel and oxidant fluids along the bath of reaction. The acidic wastewater was used as a fuel. It was an air-breathing cell, so air and tab water were used as oxidants. Both the fuel and tab water flowed continuously under gravity. Whatman filter paper was used for preparation of the fuel cell channel and two carbon fibre electrodes were used and firmed on the edges of the cell. The performance of the cell was examined over three consecutive days. The results indicated that the present cell has the potential to generate electric power, but an extensive study is required to harv

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Publication Date
Sat Aug 01 2015
Journal Name
Journal Of Engineering
Determination of the Optimum Conditions in Evaluation of Kiwi Juice as Green Corrosion Inhibitor of Steel in Hydrochloric Acid
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The corrosion protection of low carbon steel in 2.5 M HCl solution by kiwi juice was studied at different temperatures and immersion times by weight loss technique. To study the determination of the optimum conditions from statistical design in evaluation of a corrosion inhibitor, three variables, were considered as the most dominant variables. These variables are: temperature, inhibitor concentration (extracted kiwi juice) and immersion time at static conditions.

These three variables are manipulated through the experimental work using central composite rotatable Box – Wilson Experimental Design (BWED) where second order polynomial model was proposed to correlate the studied variables with the corrosion rate o

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Publication Date
Tue Dec 28 2021
Journal Name
The Iraqi Journal Of Veterinary Medicine
Evaluating Expression of the STAG1 Gene as a Potential Breast Cancer Biomarker
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STAG proteins, which are part of the cohesin complex and encoded by the STAG genes, are known as Irr1/Scc3 in yeast and as SA/STAG/stromalin in mammals. There are more variants as there are alternate splice sites, maybe three open reading frames (ORFs) code for three main proteins, including: SA1 (STAG1), SA2 (STAG2) and SA3 (STAG3). The cohesin protein complex has various essential roles in eukaryotic cell biology. This study compared the expression of the STAG1 gene in four different breast cancer cell lines, including: MCF-7, T-47D, MDA-MB-468, and MDA-MB-231 and normal breast tissue. RNA was extracted from these cell lines and mRNA was converted to cDNA, and then expression of the STAG1 gene was quantified by three sets of specific prim

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Publication Date
Thu Jul 28 2022
Evaluating Expression of the STAG1 Gene as a Potential Breast Cancer Biomarker
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STAG proteins, which are part of the cohesin complex and encoded by the STAG genes, are known as Irr1/Scc3 in yeast and as SA/STAG/stromalin in mammals. There are more variants as there are alternate splice sites, maybe three open reading frames (ORFs) code for three main proteins, including: SA1 (STAG1), SA2 (STAG2) and SA3 (STAG3). The cohesin protein complex has various essential roles in eukaryotic cell biology. This study compared the expression of the STAG1 gene in four different breast cancer cell lines, including: MCF-7, T-47D, MDA-MB-468, and MDA-MB-231 and normal breast tissue. RNA was extracted from these cell lines and mRNA was converted to cDNA, and then expression of the STAG1 gene was quantified by three sets of specific p

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Publication Date
Wed Oct 28 2020
Journal Name
Iraqi Journal Of Science
Zeta Potential of Ag, Cu, ZnO, CdO and Sn Nanoparticles Prepared by Pulse Laser Ablation in Liquid Environment
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Metal nanoparticles (NPs) of silver (Ag), copper (Cu), zinc oxide (ZnO), cadmium oxide (CdO) and tin (Sn) were synthesized by laser ablation of a solid target in de-ionized water (DI). X-ray diffraction patterns showed the formation of AgO, Ag, Cu, ZnO, CdO, and Sn NPs. Absorbance spectrum of the produced nanoparticles was measured by UV-Vis spectrophotometer which showed that Ag and CdO NPs shifted to the short wavelength (blue shift), indicating the formation of NPs with smaller sizes, whereas CuO showed the formation two peaks. ZnO and Sn NPs shifted to the long wavelength (red shift) which indicates the formation NPs with  larger size. Zeta potential results proved that ZnO nanoparticles were more stable (-26.53mV) than the othe

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Publication Date
Sun Feb 25 2024
Journal Name
Baghdad Science Journal
Exploring the actual implementation of e-wallet application in Malaysia
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E-wallet, also referred to as digital wallet, is a software application designed to replace physical wallets, with the primary purpose of facilitating online transactions when users wish to make virtual payments. Nowadays, E-wallets are not limited to mobile applications, but they have also been extended to wearable devices, such as smartwatches, enabling users to make payments via their watches. This research study focuses on three main E-wallet service providers in Malaysia, namely TouchNGo E-wallet, Boost, and Grab pay, as they are the top three E-wallets in the country. The aim of this paper is to explore the real-world implementation of E-wallets among mobile phone users in Malaysia, employing the Technology Adoption Model as the th

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Publication Date
Mon Aug 01 2022
Journal Name
International Journal Of Hydrogen Energy
Exploring the application of AlN graphyne in calcium ion batteries
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Destiny functional theory (DFT) calculations are undertaken in order to scrutinize the electrochemical and calcium (Ca) storage characteristics of a graphyne-like aluminum nitride monolayer (G-AlNyen) as an electrode material for Ca-ion batteries (CIBs). The results show that the change in internal energy as well as the cell voltage values for the CIB with the G-AlNyen anode are comparable to others with two-dimensional 2D nano-materials. It is shown that Ca is adsorbed primarily onto the center of a hexagonal and triangular ring of G-AlNyen with absorption energies of −2.06 and −0.42 eV. After increasing the concentration of Ca atoms on G-AlNyen, the adsorption energy as well as the cell voltage decreases. Lower values of 0.15–0.32 e

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Publication Date
Fri Aug 25 2017
Journal Name
Oriental Journal Of Chemistry
Relationship Between the structure of Newly Synthesized derivatives of 1,3,4-oxadiazole Containing 2-Methylphenol and their Antioxidant and Antibacterial Activities
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1,3,4-oxadiazole-5-thion ring (2) successfully formed at position six of 2-methylphenol and five of their thioalkyl (3a-e). Furthermore 6-(5-(Aryl)-1,3,4-oxadiazol-2-yl)-2-methylphenol (5a-i) were formed at position six by two method. The first method was from cyclization their corresponding hydrazones (4a-e) of 2-hydroxy-3-methylbenzohydrazide (1) using bromine in glacial acetic acid. The second method was from cyclization the hydrazide with aryl carboxylic acid in the presence of phosphorusoxy chloride. The newly synthesized compounds were characterized from their IR, NMR and mass spectra. The antioxidant properties of these compounds were screened by 2,2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) assay

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