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DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media
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The corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surface that separates the metal from harsh acid solution and thereby protects it from destructive disintegration, according to the AFM study. The experimental findings are supported by the theoretical method of density functional theory (DFT) at the B3LYP/6-311 ++G basis set for inhibitor.

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Publication Date
Wed Sep 22 2021
Journal Name
International Journal Of Corrosion And Scale Inhibition
Role of vitamin C in the protection of the gum and implants in the human body: theoretical and experimental studies
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The article describes a study on the role of vitamin C as a protective agent for the teeth, gum, and implants using quantum chemical calculations and polarization tests. The Density Functional Theory (DFT) at 6-311G (d, p) basis set is used to estimate the ability of vitamin C to inhibit the corrosion of the abovementioned parts. The experimental study was performed in a at human body media simulator (Hank’s balanced salt solution) at a temperature of 37°C. The compound was optimized for its ground state, physical properties, and corrosion parameters. Further, HOMO, LUMO, energy gap, dipole moment, and other parameters were used to predict the inhibitor’s efficiency. Gaussian 09, UCA-FUKUI, MGL tools, DSV, and LigPlus software was used

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Publication Date
Sun Oct 31 2021
Journal Name
International Journal Of Sustainable Development And Planning
The Crossing as a New Approach for the Urban Transformation of Traditional Cities Towards the Sustainability
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The topic of urban transformations has attracted the attention of researchers as it is one of the basic issues through which cities can be transformed towards sustainability. A specific level of transformation levels according to a philosophical concept known as a crossing. This article has relied on a specific methodology that aims to find a new approach for urban transformation based on the crossing concept. This concept derives from philosophical entrances based on the concepts of (being, process, becoming, and integration). Four levels have been for the crossing are (normal, ascending, leap, and descending). Each of these levels includes specific characteristics that distinguish it. The results showed that there is no descending

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Publication Date
Fri Dec 01 2023
Journal Name
Baghdad Science Journal
Numerical Investigation of Physical Parameters in Cardiac Vessels as a New Medical Support Science for Complex Blood Flow Characteristics
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This study proposes a mathematical approach and numerical experiment for a simple solution of cardiac blood flow to the heart's blood vessels. A mathematical model of human blood flow through arterial branches was studied and calculated using the Navier-Stokes partial differential equation with finite element analysis (FEA) approach. Furthermore, FEA is applied to the steady flow of two-dimensional viscous liquids through different geometries. The validity of the computational method is determined by comparing numerical experiments with the results of the analysis of different functions. Numerical analysis showed that the highest blood flow velocity of 1.22 cm/s occurred in the center of the vessel which tends to be laminar and is influe

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Publication Date
Fri Jan 30 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of Propolis from Kurdistan region as a new resinous sealer in root canal obturation-part I biocompatibility study
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Background: Many materials were proposed as root canal obturating materials but the biocompatibility issue remains to be a critical one. Propolis has been used as a therapeutic agent since the time of Hippocrates. It is known that propolis exhibits some pharmacological activities, such as antibacterial, antiviral, antifungal and anti inflammatory activity. Materials and methods: Eighteen albino rats were used in the study and divided randomly into three groups of 6 animals for each group. Each group was scheduled to be sacrificed at different time periods, which were three days, one week and three weeks. Propolis and ZOE sealer implants of 4mm in diameter and 0.5 gm in weight were implanted in the dorsal side of the rats. At the end of the

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Publication Date
Mon Dec 25 2017
Journal Name
Oriental Journal Of Physical Sciences
Evaluating a Chemical/Biological Laboratory to Promote Safety Measures
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The Department of Chemical and Biological Engineering, Al-Khwarizmi College of Engineering at Baghdad University has lately renovated its own research laboratories to comply with international safety measures and conduct undergraduate and postgraduate research. In this regard, the department has harnessed some amenities within the college to establish these laboratories taking into accounts creating a convenient, safe, and developed working environment for both researchers and students. A precise procedure was followed to establish this laboratory which includes providing new bench tops which offer spacious working places for workers. These benches were supplied with power points, gas, water, and compressed air outlets. In addition,

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Publication Date
Mon Jun 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Improvement the corrosion Behavior of Titanium by Nanotubular Oxide in a simulated saliva solution
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Abstract<p>The corrosion behavior of Titanium in a simulated saliva solution was improved by Nanotubular Oxide via electrochemical anodizing treatment using three electrodes cell potentiostat at 37°C. The anodization treatment was achieved in a non-aqueous electrolyte with the following composition: 200mL ethylene glycol containing 0.6g NH4F and 10 ml of deionized water and using different applied directed voltage at 10°C and constant time of anodizing (15 min.). The anodized titanium layer was examined using SEM, and AFM technique.</p><p>The results showed that increasing applied voltage resulted in formation titanium oxide nanotubes with higher corrosion resistance </p> ... Show More
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Publication Date
Thu Jun 10 2021
Journal Name
Neuroquantology
Direct Yellow 8 Azo Removal by Bentonite Clay Solution: Experimental and Theoretical Studies
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In the theoretical part, removal of direct yellow 8 (DY8) from water solution was accomplished using Bentonite Clay as an adsorbent. Under batch adsorption, the adsorption was observed as a function of contact time, adsorbent dosage, pH, and temperature. The equilibrium data were fitted with the Langmuir and Freundlich adsorption models, and the linear regression coefficient R2 was used to determine the best fitting isotherm model. thermodynamic parameters of the ongoing adsorption mechanism, such as Gibb's free energy, enthalpy, and entropy, have also been measured. The batch method was also used for the kinetic calculations, and the day's adsorption assumes first-order rate kinetics. The kinetic studies also show that the intrapar

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis ,spectroscopic study of Antipyryl azo 2-Naphthol and use it as new reagent for determination of Co(II) and Cu(II)
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A simple ,accurate and sensitive spectrophotometric method has been developed the determination of Cobalt(II) and Cupper (II) .The method is based on the chelation of Co(II) and Cu(II) ions with 4-(4´-pyrazolon azo) -2-Naphthol(APAN) in aqueous medium . The complexes have a maximum absorption at (513) and (506) nm and ? max 0.531×10 4 and 0.12×10 5 L.mol -1.cm -1 for Co(II) and Cu(II) respectively .The reagent and two complexes have been prepared in ethanolic solution.The stoichiometry of both complexes were found to be 1:2 (metal :legend) .The effects of various cations and anions on Co(II) and Cu(II) determination have been investigated .The stability constants and standard deviations for Co(II) and Cu(II) 0.291 x107 ,0.909X108 L.mol

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Cu(I)-Folic Acid Complex A Theoretical and Experimental Study
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Copper (I) complex containing folic acid ligand was prepared and characterized on the basis of metal analyses, UV-VIS, FTIR spectroscopies and magnetic susceptibility. The density functional theory (DFT) as molecular modeling calculations was used to determine the donor atoms of folic acid ligand which appear clearly at oxygen atoms binding to hydrogen. Detection of donation sights is supported by theoretical parameters such as geometry, mulliken population, mulliken charge and HOMO-LUMO gap obtained by DFT calculations.

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Publication Date
Sun Dec 04 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of New 2-Quinolone Sulfonamide Derivatives
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A series of new 2-quinolone derivatives linked to benzene sulphonyl moieties were performed by many steps: the first step involved preparation of different coumarins (A1,A2) by condensation of different substituted phenols with ethyl acetoacetate. The compound A1 was treated with nitric acid to afford two isomers of nitrocoumarin derivatives (A3) and (A4). The prepared compounds (A2, A3) were treated with hydrazine hydrate to synthesize different 2-quinolone compounds (A5,A6) while the coumarin treated with different amines gave compounds (A7,A8). Then the synthesized 2-quinolone compounds (A5-A8) treated with benzene sulphonyl chloride to afford new sulfonamide derivatives (A9-A12). The synthesized compounds were characterized by FT-IR, 1H

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