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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 Dec 04 2011
Journal Name
Baghdad Science Journal
Rotation Effect in Morse Potential For K2 Molecule
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The rotation effect upon Morse potential had been studied and the values of the effective potential in potential curves had been calculated for electronic states (X2?+g , B ?u ) K2 molecule. The calculation had been computed for rotational quantum number (J = 5). Also, drawing potential curves for these systems had been done using Herzberg and Gaydon equations. It was found that the values of the dissociation energy which resulting from using Herzberg equation greater than that of Gaydon equation. Besides, it was found that the rotation effect for (X and B) electronic states in Morse potential is very small and in this case may negligible.

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Publication Date
Mon Sep 02 2024
Journal Name
Journal Of The American Oil Chemists' Society
Direct application of tungstosilicic acid hydrate for the treatment of high free fatty acid in acidic crude palm oil and for biodiesel production
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Abstract<p>This study explored the use of industrial acidic crude palm oil (ACPO) for biodiesel production, facing a significant obstacle due to its high free fatty acid (FFA) content, which complicates the biodiesel production process. Typically, esterification is employed to convert FFAs into fatty acid methyl ester (FAME). Herein, the effectiveness of tungstosilicic acid hydrate (TSAH) as an unsupported heteropoly acid (HPA) catalyst for FFA esterification in ACPO was investigated. The FFA content was reduced from 8.43% to 0.95% under optimum conditions (4 wt% catalyst dosage, a methanol to oil molar ratio of 10:1, 150 min and a temperature of 60°C). Noteworthy, the TSAH catalyst showed stability over 7</p> ... Show More
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Publication Date
Mon Feb 20 2012
Journal Name
North Africa Technical Conference And Exhibition
Comprehensive Model for Flash Calculations of Heavy Oils Using the Soave - Redlich - Kwong Equation of State
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Abstract<p>One of the main techniques to achieve phase behavior calculations of reservoir fluids is the equation of state. Soave - Redlich - Kwong equation of state can then be used to predict the phase behavior of the petroleum fluids by treating it as a multi-components system of pure and pseudo-components. The use of Soave – Redlich – Kwon equation of state is popular in the calculations of petroleum engineering therefore many researchers used it to perform phase behavior analysis for reservoir fluids (Wang and Orr (2000), Ertekin and Obut (2003), Hasan (2004) and Haghtalab (2011))</p><p>This paper presents a new flash model for reservoir fluids in gas – oil se</p> ... Show More
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Publication Date
Sat Apr 01 2023
Journal Name
Journal Of Natural And Applied Sciences Ural
Electron Microscope Study of Human Cerebral Cortex (Left Superior Temporal Gyrus), in Different Age Groups and Gender Electron Microscope Study of Human Cerebral Cortex (Left Superior Temporal Gyrus), in Different Age Groups and Gender
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Human cerebral cortex is the outer folded neuronal layer and represents major part of the cerebrum with enormous functions. It is a laminar structure, easily visualized grossly. Previous studies showed that the Superior Temporal gyrus is one of the thickest cerebral cortex regions, reaching (about 4 mm). The Electron microscope study was made on 6 samples taken to measure the neuronal soma dimension of the large pyramidal cells present in the internal pyramidal cortical layer V in different age groups and gender. Aging process was obvious on the large pyramidal cells of the cerebral cortex, in which their neuronal soma dimensions showed shrinkage with age progression. But statistically there was no differences in the values between males an

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Publication Date
Wed Mar 29 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis of 5-Fluorouracil Derivatives as Possible Mutual Prodrugs with Meloxicam and Ibuprofen for Targeting Cancer Tissues
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In the present study, five derivatives have been designed to be synthesized as possible mutual prodrugs for 5-Fluorouracil (5-FU) and non steroidal anti-inflammatory drugs (NSAIDs) to selectively deliver the drugs into the cancer cells. The synthesis of the target compounds were accomplished following multistep reaction procedures, the chemical reaction followed up and the purity of the products were checked by TLC. The structure of the final compounds and their intermediates were confirmed by their melting points, infrared spectroscopy and elemental microanalysis, the hydrolysis of compound III was studied using HPLC technique. According to the results mentioned above, compounds (I−V) can be good candidates as possible mutual prod

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Publication Date
Thu Jul 01 2021
Journal Name
Journal Of Physics: Conference Series
An Evolutionary Algorithm for Task scheduling Problem in the Cloud-Fog environment
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Abstract<p>The rapid and enormous growth of the Internet of Things, as well as its widespread adoption, has resulted in the production of massive quantities of data that must be processed and sent to the cloud, but the delay in processing the data and the time it takes to send it to the cloud has resulted in the emergence of fog, a new generation of cloud in which the fog serves as an extension of cloud services at the edge of the network, reducing latency and traffic. The distribution of computational resources to minimize makespan and running costs is one of the disadvantages of fog computing. This paper provides a new approach for improving the task scheduling problem in a Cloud-Fog environme</p> ... Show More
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Publication Date
Fri Jul 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Material Requirements Planning for the Electric Motor in Fuzzy Environment for State Company for Electric Industries
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ABSTRUCT

This research aims at examining the expected gap between the fact of planning and controlling process of production at the State Company for Electric Industries and implementation of material requirements planning system in fuzzy environment. Developing solutions to bridge the gap is required to provide specific mechanisms subject to the logic of fuzzy rules that will keep pace with demand for increased accuracy and reduced waiting times depending on demand forecast, investment in inventory to reduce costs to a minimum.

The proposed solutions for overcoming the research problem has required some  questions reflecting the problem with its multiple dimensions, which ar

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Publication Date
Sun Sep 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
Social intelligence and its role in demonstration the Potential abilities for individuals
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Abstract

          The following research is marked by "social intelligence and its role in demonstration the potential abilities for individuals." The discussion dealt with the concepts of contemporary is very important because of their significant role in influencing the work of the Organization, as adopted link between the concepts of social intelligence and the potential role of the first to show the second .The research hypotheses tested in three health institutions in the city of Mosul, the research community is represented (Al-Salam Hospital and General Hospital and the son of ether), while the sample were the leaders of these institutio

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Publication Date
Tue Nov 05 2019
Journal Name
Cardiff University
Technology development for nanoscale InSb quantum split-gate structures
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Publication Date
Wed Jun 01 2016
Journal Name
Journal Of Engineering
Investigation the Optimum Combined Dosages of Date Seeds Powder as Natural Coagulant with Chemical Coagulants in Domestic Wastewater Pretreatment
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The pretreatment process can be considered one of the important processes in wastewater treatment, especially coagulation process to decrease the strength of many pollutants. This paper focused on using powdered date seeds as natural coagulant in addition to chemical coagulants (alum and ferric chloride) to find the optimum dosage of each coagulant that makes efficient removal of turbidity and chemical oxygen demand (COD) from domestic wastewater as a pretreatment process, then finding the optimum combined dosages of date seeds with alum, date seeds with ferric chloride that make efficient removal for both pollutants. Concerning turbidity, the optimum dosage for date seeds, alum and ferric chloride were 40 mg/l (79%), 70

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