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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
Mon Dec 30 2013
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Kinetic Study and Simulation of Oleic Acid Esterification over Prepared NaY Zeolite Catalyst
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Esterification considers the most important reaction in biodiesel production. In this study, oleic acid was used as a suggested feedstock in order to study and simulate production of biodiesel. The batch esterification reaction of oleic acid was carried out at various operating conditions; temperature from 40 to 70 °C, ethanol to oleic acid molar ratio from 3/1 and 6/1 and a reaction time up to 180 min.
The catalyst used was prepared NaY zeolite, which is added to the reaction mixture as 2, 5 and 10 wt.% of oleic acid.
The results show that the optimum conditions, gives 0.81 conversion of oleic acid, were 6/1 molar ratio of ethanol/oleic acid, 5 wt.% NaY relative to initial oleic acid, 70°C and 60 minutes. The activation energy o

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Publication Date
Mon Sep 30 2013
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Removal of Phenolic Compounds from Aqueous Solution by Using Agricultural Waste (Al-Khriet)
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Adsorption techniques are widely used to remove organics pollutants from waste water particularly, when using low cost adsorbent available in Iraq. Al-Khriet powder which was found in legs of Typha Domingensis is used as bio sorbent for removing phenolic compounds from aqueous solution. The influence of adsorbent dosage and contact time on removal percentage and adsorb ate amount of phenol and 4- nitro phenol onto Al-Khriet were studied. The highest adsorption capacity was for 4-nitrophenol 91.5% than for phenol 82% with 50 mg/L concentration, 0.5 gm. dosage of adsorbent and pH 6 under a batch condition. The experimental data were tested using different isotherm models. The results show that Freundlich model resulted in the best fit also

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Publication Date
Wed Dec 27 2017
Journal Name
Al-khwarizmi Engineering Journal
An Experimental Study of Capillary Tubes Behavior With R-12 and R-134a
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Experimental work has been performed on three capillary tubes of different lengths and diameters using R-12 and R-134a. The test also studies the effect of discharge and speed of evaporator fan. The results clearly showed that refrigerant type and discharge significantly influence the temperature drop across the capillary tube. While the speed of evaporator fan has small effect. Experimental results showed that the temperature gradient for the two refrigerants are the same, but after approximatly one meter the temperature gradient of R-134a  is steeper than R-12.

 

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Publication Date
Thu Sep 12 2019
Journal Name
Al-kindy College Medical Journal
K. wire fixation versus conservative treatment of closed displaced intra-articular calcaneal fractures
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Background: Calcaneus is a spongy cancellous bone with rich blood supply , its fracture heals more rapidly providing no occurrence of infection and soft tissue injury around ,no gross malposition of fragments. The associated pain leads to a major impairment in life quality. The aim of treatment for calcaneal fractures is the decrease of pain and rebuilding of walking ability for patients with normal foot shape and the ability to wear normal foot wear. To reduce complications, a minimally invasive technique for the treatment of displaced intra-articular fractures of the calcaneus was preferred to use.

The purpose of this study was to determine whether the closed reduction and percutaneous K. wire fixation of displ

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Publication Date
Thu Jan 30 2014
Journal Name
Al-kindy College Medical Journal
Quality of Life among People Survived from Terroristic Explosions: A Retrospective Cohort Study
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Background: Increasing interest in quality of life (QoL) is the new approach for understanding and improvement of health care. Although there are many studies about quality of life, there is deficiency of data about quality of life of peoples survived from terroristic explosions.Objectives: To study the QoL for peoples survived from terroristic explosions and compare it with that of a controlled people. Methods: This study was conducted between, 1st of July till 31st of December 2013. The sample of this study was collected from peoples attending the outpatient clinics in four primary health care centers, Baghdad city (2 from Rusafa and 2 from Karkh). 183 individuals proved to be exposed to terroristic explosion and 199 individual not exp

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Publication Date
Thu Oct 01 2020
Journal Name
Iraqi Journal Of Biotechnology,
Isolation and Identification of Multidrug Resistance Among Clinical and Environmental Pseudomonas aeruginosa Isolates
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Pseudomonas aeruginosa is the most common opportunistic pathogen causing morbidity and mortality in hospitalized patients due to its multiple resistance mechanisms. Therefore, as a therapeutic option becomes restricted, the search for a new agent is a preference. So P. aeruginosa is an extremely versatile Gram-negative bacterium capable of thriving in a broad spectrum of environments, and this performs main problems to workers in the field of health. One hundred and fifty samples were collected from different sources from Baghdad hospitals, divided into two main groups: clinical (100) specimens and (50) samples as an environmental, collected from October 2019 to the March 2020. All of these samples were cultured by specific and differential

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Publication Date
Thu Oct 03 2024
Journal Name
Heat Transfer
Field study of a cubical integrated solar collector storage tank under Baghdad province
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Abstract<p>A new, easy‐to‐manufacture, and low‐cost integrated cubical solar collector tank for domestic usage is concerned in this work. Three models are prepared, side by side, and tested to point out their seasonal performance. Tank Model I has three vertical sides, black painted and glazed to act as an absorber; the other sides are insulated. Tank Model II has two black painted and glazed sides, with four insulated surfaces. The models are south‐oriented at different positions and tested versus the conventional tank (Model III) to validate and assess their performance in summer and winter. In summer, the temperatures in Models I and II are lower than those for Model III since they have insulated sid</p> ... Show More
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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conf. Series
Synthesis and spectral studies of heterocyclic azo dye complexes with some transition metals
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6-(2-benzathiazolyl azo),-3,5-dimethylphenol was formed by grouping the 2- benzothiazole diazonium chloride with 3,5-dimethylphenol. Azo ligand(L) was resolved on the origin by 1H and 13CNMR, FTIR and UV-V is spectral analysis. Complexation of tridentate ligand (L) with Co2+, Ni2+, Cu2+ and Zn2+ in aqueous of ethyl alcohol with a 1:2 metal:ligand, and at ideal pH.. The formation of metal chelates are assigned using flame atomic, absorption, FTIR, and UV-Vis spectral analysis, other than conductivity and magnetic estates. The nature of the metal chelates were carried out by mole ratio and continuous, variation mechanism, Beer's law, followed the rate (0.0001 - 3×0.0001 M) concentration., High molar, absorptivity, for the complex solutions w

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Publication Date
Thu Jun 29 2023
Journal Name
International Journal Of Nonlinear Analysis And Applications (ijnaa)
Applying a suitable approximate-simulation technique of an epidemic model with random parameters
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Because the Coronavirus epidemic spread in Iraq, the COVID-19 epidemic of people quarantined due to infection is our application in this work. The numerical simulation methods used in this research are more suitable than other analytical and numerical methods because they solve random systems. Since the Covid-19 epidemic system has random variables coefficients, these methods are used. Suitable numerical simulation methods have been applied to solve the COVID-19 epidemic model in Iraq. The analytical results of the Variation iteration method (VIM) are executed to compare the results. One numerical method which is the Finite difference method (FD) has been used to solve the Coronavirus model and for comparison purposes. The numerical simulat

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Publication Date
Fri Jan 01 2016
Journal Name
Iraqi Journal Of Science
Land cover change detection of Baghdad city using multi-spectral remote sensing imagery
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