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Exploring the Potential of Quantum Chemical Calculations for Synthesized Quinazoline Derivatives as Superior Corrosion Inhibitors in Acidic Environment

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
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
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
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis of New Cyclic Amines-Linked Metronidazole Derivatives as Possible Prodrugs

         Certain cyclic amine derivatives of metronidazole via acetate spacer were prepared. Cyclic amines used are piperidine and piperazine to improve the physicochemical properties and reduce some of metronidazole side effects. This is believed to be done by modification of its structural features to get prodrugs with improved properties over that of metronidazole. The present work includes esterification of metronidazole with choroacetic acid, N-alkylation of the cyclic amines by the halogenated ester and characterization of their structures by spectral(UV and IR) and elemental(CHN)analysis.The melting points, degree of solubilities and partition coefficients were also determined. Both metronid

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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
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

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
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

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
Tue May 30 2023
Journal Name
Iraqi Journal Of Science
Total Phenolic Exudation and Allelopathic Potential of Sunflower Residues as Sustainable Weed Management

     Total releasing phenolic compounds and allelopathic potential of the three sunflower genotypes Helianthus annuus L. residues were evaluated under open field conditions on weed flora associated with the proposed crops; wheat, broad bean and flax which are cultivated usually after the sunflower crop as successive crops. After getting seed from the sunflower crop. After getting seeds, sunflower plant parts were chopped and incorporated with field soil using a rotavator. Regarding the phenolics, total phenolic compounds released from sunflower residues were increased in-field soil and reached the highest concentration in the fourth week after mixing with soil. Significant suppression of weed flora was observed when the weed

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Publication Date
Wed Aug 29 2018
Journal Name
Journal Of Engineering
Zeta Potential, Effective Membrane Charge and Donnan Potential for TiO2 NF Ceramic Membrane

Nanofiltration (NF) ceramic membrane have found increasing applications particularly in wastewater and water treatment. In order to estimate and optimize the performance of NF membranes, the membrane should be characterized correctly in terms of their basic parameters such as effective pore radius (rp) and equivalent effective thickness as well as effective surface charge ( ), the effective charge density ( ) and Donnan potential ( ). The impact of electrokinetic (zeta) potential on the membrane surface charge density, effective membrane charge density and Donnan potential at two different concentrations of the reference solutions 0.001, 0.01 M sodium chloride at various pH values from 3 to 9, and effective po

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Publication Date
Wed Jan 15 2020
Journal Name
Iraqi Journal Of Laser
Optimizing the Secure Key Rate of a Single Sequential Quantum Repeater with Two Different Quantum Memories

Quantum channels enable the achievement of communication tasks inaccessible to their
classical counterparts. The most famous example is the distribution of secret keys. Unfortunately, the rate
of generation of the secret key by direct transmission is fundamentally limited by the distance. This limit
can be overcome by the implementation of a quantum repeater. In order to boost the performance of the
repeater, a quantum repeater based on cut-off with two different types of quantum memories is suggestd,
which reduces the effect of decoherence during the storage of a quantum state.

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Publication Date
Sun Jan 01 2023
Journal Name
Ath-thaqafa Al-ajnabiah
Sufi Tafsir Reconsidered: Exploring the Development of a genre, Foreign Culture

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

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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