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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 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
Wed Sep 14 2016
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of Acidic and Energy Drinks on Surface Roughness of Three Types of Bulk Fill Composite Materials
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ABSTRACT Background: This study aimed to study the effect of some acidic drinks (Vinegars and fresh Orange juice) and energy drinks (Red bull) on surface roughness of three types of bulkfill composite materials: Filtek posterior bulkfill (3M), Sonicfill (Kerr) and Filtek p60 (3M). Materials and Methods: Total number of 120 samples are prepared by using a mold of (12mm diameter and 3mm height), which were divided into three groups forty samples for each group: Group A: Filtek bulkfill posterior composite (3M), Group B: Sonicfill composite (Kerr), Group C: Filtek P60 (3 M) which then divided into four sub- groups (n=10) (1) samples were kept in distilled water as a control group (2) samples were immersed in Redbull (3) samples were immersed

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Publication Date
Tue Jan 01 2019
Journal Name
Advances On Computational Intelligence In Energy
A Theoretical Framework for Big Data Analytics Based on Computational Intelligent Algorithms with the Potential to Reduce Energy Consumption
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Within the framework of big data, energy issues are highly significant. Despite the significance of energy, theoretical studies focusing primarily on the issue of energy within big data analytics in relation to computational intelligent algorithms are scarce. The purpose of this study is to explore the theoretical aspects of energy issues in big data analytics in relation to computational intelligent algorithms since this is critical in exploring the emperica aspects of big data. In this chapter, we present a theoretical study of energy issues related to applications of computational intelligent algorithms in big data analytics. This work highlights that big data analytics using computational intelligent algorithms generates a very high amo

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Publication Date
Mon Sep 30 2024
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
The effect of hydrothermal conditions on surface properties of synthesized nano SBA-15 using sodium silicate
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A successful synthesis of mesoporous Santa Barbara amorphous (SBA-15) with nanoparticle size was attempted using prepared sodium silicate from Iraqi high silica sand. EO20PO70EO20 copolymer was used as a template at highly acidic conditions (pH < 2). The effect of crystallization temperature of (100, 110, 120, and 130 0C), and crystallization time of (24, 48, 72, and 120 h) on surface properties was studied. The experiments were characterized using XRD, FTIR, AFM, BET, and FESEM. The XRD and FTIR tests represent amorphous SBA-15 without any impurities. Decreasing average particle size distribution increased the surface area, and decreased the porosity (pore volume, and pore size) in all experiments. The texture properties were su

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Publication Date
Sat Jan 01 2022
Journal Name
Acta Facultatis Medicae Naissensis
Asthma as a risk factor for The progression of COVID-19
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Background: Asthma is one of the most common chronic respiratory diseases in the world, standing for the most frequent cause for hospitalization and emergency cases. Respiratory viruses are the most triggering cause. Aim: To assess the role of viral infections, especially COVID-19, in the pathogenesis of asthma initiation and exacerbations. Method: Electronic search was done for the manuscripts focusing on asthma as a risk factor for complications after COVID-19 infection. The outcomes were titles, materials, methods and classified studies related or not related to the review study. Three hundred publications were identified and only ten studies were selected for analysis. Seven studies were review, one retrospective, one longitudin

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Publication Date
Wed Jun 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Person-Organization's Environment Fit and it's Reflection on the Work Outcomes
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This study aims to studying of Person and organization’s environment fit in a sample of Private bank’s reflection in its basic dimensions (Person-organization fit ,Person-Job fit, Person-group fit and Person- Person-fit )in the Work Outcomes (job satisfaction, the intention to leave the job, Job Engagement, and organizational  citizenship behavior ).

The questionnair’e has been used as a basic  instrument to gather data , As well as personal interviews with some of the staff of the research sample of private banks which were represented by (5) and included banks (Bank of Assyria for investment, the North Bank for Finance and Investment , Bank of the Tigris

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Publication Date
Fri Dec 15 2023
Journal Name
Journal Of Baghdad College Of Dentistry
Color stability of nano resin-modified glass Ionomer restorative cement after acidic and basic medications challenge
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Background: Color stability of glass ionomers (GIs) could be affected by many factors such as pH and consumption of liquid medications like antibiotics. Most common antibiotics used during childhood are amoxicillin suspension (AM.S) and azithromycin suspension (AZ.S) which have acidic and basic pH respectively. Aim: to evaluate and compare the effect of AM.S and AZ.S on color stability of nano resin-modified GI. Methods: Thirty disc of nano resin-modified glass ionomer (2mm height x 4mm diameter) were divided into three groups (n=10 for each) and independently exposed to AM.S, AZ.S, and artificial saliva (A.S.). Color stability was evaluated in triplicate by VITA Easyshade® before and after three immersion protocols, repeated over

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Publication Date
Fri Dec 15 2023
Journal Name
Journal Of Baghdad College Of Dentistry
Color stability of nano resin-modified glass Ionomer restorative cement after acidic and basic medications challenge
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Background: Color stability of glass ionomers (GIs) could be affected by many factors such as pH and consumption of liquid medications like antibiotics. Most common antibiotics used during childhood are amoxicillin suspension (AM.S) and azithromycin suspension (AZ.S) which have acidic and basic pH respectively. Aim: to evaluate and compare the effect of AM.S and AZ.S on color stability of nano resin-modified GI. Methods: Thirty disc of nano resin-modified glass ionomer (2mm height x 4mm diameter) were divided into three groups (n=10 for each) and independently exposed to AM.S, AZ.S, and artificial saliva (A.S.). Color stability was evaluated in triplicate by VITA Easyshade® before and after three immersion protocols, repeated over a thr

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Publication Date
Fri May 01 2020
Journal Name
Journal Of Engineering
Removal of Acidic Dye from Aqueous Solution Using Surfactant Modified Bentonite (Organoclay): Batch and Kinetic Study
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Modified bentonite has been used as effective sorbent material for the removal of acidic dye (methyl orange) from aqueous solution in batch system. The natural bentonite has been modified using cationic surfactant (cetyltrimethyl ammonium bromide) in order to obtain an efficient sorbent through converting the properties of bentonite from hydrophilic to organophilic. The characteristics of the natural and modified bentonite were examined through several analyses such as Scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), and Surface area. The batch study was provided the maximum dye removal efficiency of 88.75 % with a sorption capacity of 555.56 mg/g at specified conditions (150 min, pH= 2, 250 rpm, and 0.

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Publication Date
Wed Oct 04 2023
Journal Name
History Of Medicine
Theoretical Biological Activities and Docking studies of new amino-acids Derivatives of Oseltamivir for The Treatment of Coronavirus Disease 2019
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Antiviral medications may be the best choices for COVID-19 treatment until particular therapeutic treatments become available. Tamiflu (oseltamivir) is a neuraminidase inhibitor licensed for the management and defense against influenza types A and B. Oseltamivir-based medication combinations are currently being used to treat COVID-19 patients who also have the new coronavirus 1 SARS-CoV-2. 1 Oseltamivir administration was related with a less time spent in the hospital, quicker recovery 1 and discharge, and a decreased mortality rate. Docking is a modern computational method for identifying a hit molecule by assessing the binding ability of molecular medicines within the binding target pocket. In this work, we chose 21 ligand compounds that

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