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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
Tue Jan 29 2019
Journal Name
Journal Of The College Of Education For Women
The Environmental Education and her role to protect an Environment
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Environmental education is considered as process of getting Humans in communication with this environment and all its various resources. such process requires acquiring knowledge about the environment that com help humans understand their correlative relations with the environmental elements on one hand and among the environmental elements themselves on the other . Besides, such a process requires developing human skills that help them participate in developing environmental circumstances. Therefore environmental education is responsible for perspective and cultural development that governs human behavior. Regarding their environment and stimulating tendencies and interests towards the environment , let alone helping humans acquire the c

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Publication Date
Sat Nov 22 2014
Journal Name
Indian Journal Of Physics
Comparison between shell model and self-consistent mean field calculations for ground charge density distributions and elastic form factors of 12C and 16O nuclei
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Publication Date
Sat Nov 22 2014
Journal Name
Indian Journal Of Physics
Comparison between shell model and self-consistent mean field calculations for ground charge density distributions and elastic form factors of 12C and 16O nuclei
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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The Relationship of social costs to the institution and society: Study in Al-Furat General Chemical Industries Company
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This research aims to study the contribution of social costs contribution to achieving social luxury in Al-Furat General Chemical Industries company that has considered second largest contamination in the area after the invasive power  to deal with chemicals in manufacturing and very dangerous to individual society and environment ,this is first to play an effective role by the senior parties related to sense of social responsibility of the internal and external environment of the company to identify costs that are preventing ,reduced and treating damage caused and achieving sustainable development ,to achieve this goal  and what they reached are the difficulty of accounting for the environment and social costs from final accou

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Publication Date
Tue Dec 01 2020
Journal Name
Journal Of Engineering Science And Technology
THE INFLUENCE OF CHEMICAL COMPOSITION OF ASPHALT CEMENT ON THE PHYSICAL AND RHEOLOGICAL PROPERTIES
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Failure in asphalt mixture and distress in pavement are major issues to roads infrastructure. Selecting an appropriate chemical composition of asphalt cement is a key component in avoiding these issues. This work aimed to investigate the effect of the chemical composition of different polar fractions on the rheological and physical properties of asphalt cement. Four types of asphalt cement with penetration grades of 20/30, 40/50, 60/70 and 85/100 were divided into four fractions. Complex shear modules, rutting resistance and rotational viscosity of the asphalt cement were determined by using a Dynamic Shear Rheometer and a Rotation Viscometer, respectively. The results show that an increase in the asphaltene content and Gastel index resulte

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Publication Date
Fri Feb 08 2019
Journal Name
Iraqi Journal Of Laser
Effect of Laser Surface Modification on the Corrosion Resistance of Dental Alloys in Artificial Saliva Containing Alcoholic Beverages
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The objective of this study is to demonstrate the corrosion behavior of dental alloys Co-Cr-Mo, Ni-Cr-Mo and Ti-Al-V in artificial saliva at pH=4 and 37oC enriched with ethyl alcohol at 8% percentage. The linear and cyclic polarizations were investigated by electrochemical measurements. Laser surface modification was achieved for the three dental alloys to improve corrosion resistance. The results show that corrosion resistance of Co-Cr-Mo and Ni-Cr-Mo alloys only were increased after laser treatment due to the fact that laser radiation has caused a smoother surface, in addition to the decrement in corrosion current densities (icorr) for Co-Cr-Mo and Ni-Cr-Mo alloys and the reverse scan in cyclic polarization became in the wider range of

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Publication Date
Mon Apr 22 2024
Journal Name
2024 21st International Multi-conference On Systems, Signals & Devices (ssd)
Digital Twin-Based Decision-Making Technique for Diagnostic 2D Environment Line Following Error of Mobile Robot
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Publication Date
Thu Feb 01 2024
Journal Name
Russian Journal Of Bioorganic Chemistry
Synthesis, Identification, Antioxidant, Molecular Docking, and In Silico ADME Study for Some New Derivatives Containing Thiourea Moiety
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Objective: Synthesized a series of new thiourea (TU) derivatives, tested their antioxidant activity, and investigated their expected biological activity by theoretical study (computational methods). Methods: The derivatives were made using a one-pot reaction with two steps. Initially, succinyl chloride was mixed with KSCN to make succinyl isothiocyanate. Then, primary and secondary amines were used to make TU derivatives. The theoretical studies were done by Swiss ADME and molecular docking via Genetic Optimization of Linkage Docking (GOLD). Then evaluate antioxidant activity using the DPPH scavenging method. Results: FT-IR, 1H NMR, and 13C NMR spectroscopy show the verification of all the prepared derivatives. Compounds (II), (VIII),

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Publication Date
Sun Jan 01 2023
Journal Name
Plasma Medicine
Thermal Effect of Laser on Silver Nanoparticles Synthesized by the Cold Plasma Method on Cancer Cells
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In this study, silver nanoparticles (AgNPs) were synthesized using a cold plasma technique and a plasma jet. They were then used to explore how photothermal treatment may be used to treat lung cancer (A549) and normal cells (REF) <i>in vitro</i>. The anti-proliferative activity of these nanoparticles was studied after A549 cells were treated with (AgNPs) at various concentrations (100&#37;, 50&#37;, or 25&#37;) and exposure times (6 or 8 min) of laser after 1 h or 24 h from exposed AgNPs. The highest growth inhibition for cancer cells is (75&#37;) at (AgNPs) concentration (100&#37;) and the period of exposure to the laser is (8 min). Particle size for the prepared samples varied according to the diameter o

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Publication Date
Tue Jan 01 2019
Journal Name
Energy Procedia
Study the Structural and Optical Properties of Cr doped SnO2 Nanoparticles Synthesized by Sol-Gel Method
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