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bsj-4881
DFT Calculations and Experimental Study to Inhibit Carbon Steel Corrosion in Saline Solution by Quinoline-2-One Derivative: Carbon Steel Corrosion
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were studied using potentiometric polarization measurements. The results revealed that the (%IE) for carbon steel corrosion by ADNQ2O is (89.88%). The obtained thermodynamic parameters support the physical adsorption mechanism. The adsorption followed the Langmuir isotherm. The surface change on carbon steel was studied using SEM (Scanning Electron Microscopy).

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Publication Date
Thu Oct 01 2015
Journal Name
Applied Research Journal
Experimental Study of the Behavior of Composite Concrete Castellated Steel Beams Subjected to Pure Bending
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The aim of this study is to investigate the behavior of composite castellated beam in which the concrete slab and steel beam connected together with headed studs shear connectors. Four simply supported composite beams with various degree of castellation were tested under two point static loads. One of these beams was built up using standard steel beam, i.e. without web openings, to be a reference beam. The other three beams were fabricated from the same steel I-section with various three castellation ratios, (25, 35, and 45) %. In all beams the concrete slab has the same section and properties. Deflection at mid span of all beams was measured at each 10 kN load increment. The test results show that the castellation process leads to

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Publication Date
Fri Apr 01 2016
Journal Name
Journal Of Engineering
Experimental Behavior of Steel-Concrete-Steel Sandwich Beams with Truss Configuration of Shear Connectors
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This paper presents experimentally a new configuration of shear connector for Steel-Concrete-Steel (SCS) sandwich beams that is derived from truss configuration. It consists of vertical and inclined shear connectors welded together and to cover steel plates infilled with concrete. Nine simply supported SCS beams were tested until the failure under a concentrated central load (three- point bending). The beams were similar in length (1100mm), width (100mm), and the top plate thickness (4mm). The test parameters were; beam thickness (150, 200, 250, and 300mm), the bottom plate thickness (4, and 6mm), the diameter of the shear connectors (10, 12, and 16mm), and the connector spacing (100, 200, and 250mm). The test results sh

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Publication Date
Sun Dec 09 2018
Journal Name
Baghdad Science Journal
Anticorrosion Behavior of Deposited Magnetite on Galvanized Steel in Saline Water Using RF-Magnetron Sputtering
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Thin films of Magnetite have been deposited on Galvanized Steel (G-S) alloy using RF-reactive magnetron sputtering technique and protection efficiency of the corrosion of G-S. A Three-Electrodes Cell was used in saline water (3.5 % NaCl) solution at different temperatures (298, 308, 318 & 328K) using potentiostatic techniques with. Electrochemical Impedance Spectroscopy (EIS) and fitting impedance data via Frequency Response Analysis (FRA) were applied to G-S alloy with Fe3O4 and tested in 3.5 % NaCl solution at 298K.Results taken from Nyquist and Bode plots were analyzed using software provided with the instrument. The results obtained show that the rate of corrosion of G.S alloy increased with increasing the temperatures from 298 t

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Publication Date
Fri Mar 01 2024
Journal Name
Physical Chemistry Research
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), soft

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Publication Date
Tue Aug 01 2023
Journal Name
Baghdad Science Journal
Degradation of Indigo Dye Using Quantum Mechanical Calculations
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The semiempirical (PM3) and DFT quantum mechanical methods were used to investigate the theoretical degradation of Indigo dye. The chemical reactivity of the Indigo dye was evaluated by comparing the potential energy stability of the mean bonds. Seven transition states were suggested and studied to estimate the actually starting step of the degradation reaction. The bond length and bond angle calculations indicate that the best active site in the Indigo dye molecule is at C10=C11.  The most possible transition states are examined for all suggested paths of Indigo dye degradation predicated on zero-point energy and imaginary frequency. The first starting step of the reaction mechanism is proposed. The change in enthalpy, Gibbs free energ

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Publication Date
Sun Dec 01 2019
Journal Name
Al-khwarizmi Engineering Journal
Modeling of Bending Properties of Stainless Steel 304 Sheets Welded by Tungsten Inert Gas Welding Process
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In this research, the effects of both current and argon gas pressure on the bending properties of welded joints were studied. Using the possible ranges of welding gas pressures and currents, Tungsten inert gas welding (TIG) of stainless steel (304) sheet was used to obtain their influence on the maximum bending force of the (TIG) welded joints. Design of experiment (DOE) ‘version 10' was used to determine the design matrix of experiments depending on the used levels of the input factors. Response surface methodology (RSM) technique was used to obtain an empirical mathematical model for the maximum bending force as a function of welding parameters (Current and Argon gas pressure). Also, the analysis of variance (ANOVA) was used to verif

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Publication Date
Fri Sep 30 2011
Journal Name
Al-khwarizmi Engineering Journal
Effect of Solid Loading on Carbon Dioxide Absorption in Bubble Column
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In the present work experiments were conducted to study  the effect of solid loading (1,5 and 9 vol.%) on the enhancement of carbon dioxide absorption in bubble column at various volumetric gas flow rate (0.75, 1 and 1.5 m3/h) and absorbent concentration (caustic soda)( 0.1,0.5 and 1 M  ). Activated carbon and alumina oxide (Al2O3) are used as solid particles. The Danckwerts method was used to calculate interfacial area and individual mass transfer coefficients during absorption of carbon dioxide in a bubble column. The results show that the absorption rate was increased with increasing volumetric gas flow rate, caustic soda concentration and solid loading. Mass transfer coefficient and interfac

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Publication Date
Fri Mar 31 2017
Journal Name
Al-khwarizmi Engineering Journal
Improvement of Dynamic Buckling Behavior of Intermediate Aluminized Stainless Steel Columns
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This paper experimentally investigated the dynamic buckling behavior of AISI 303 stainless steel aluminized and as received intermediate columns.  Twenty seven specimens without aluminizing (type 1) and 75 specimens with hot-dip aluminizing at different aluminizing conditions of dipping temperature and dipping time (type 2), were tested under dynamic compression loading (compression and torsion), dynamic bending loading (bending and torsion), and under dynamic combined loading (compression, bending, and torsion) by using a rotating buckling test machine. The experimental results werecompared with tangent modulus theory, reduced modulus theory, and Perry Robertson interaction formula. Reduced modulus was formulated to circular cross-

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Publication Date
Wed Jul 01 2015
Journal Name
Journal Of Engineering
A comparative Isothermal and Kinetic Study of the Adsorption of Lead (II) from Solution by Activated Carbon and Bentonite
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This work is aiming to study and compare the removal of lead (II) from simulated wastewater by activated carbon and bentonite as adsorbents with particle size of 0.32-0.5 mm. A mathematical model was applied to describe the mass transfer kinetic.

The batch experiments were carried out to determine the adsorption isotherm constants for each adsorbent, and five isotherm models were tested to choose the best fit model for the experimental data. The pore, surface diffusion coefficients and mass transfer coefficient were found by fitting the experimental data to a theoretical model. Partial differential equations were used to describe the adsorption in the bulk and solid phases. These equations were simplified and the

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Publication Date
Sun Mar 01 2009
Journal Name
Baghdad Science Journal
Corrosion inhibition of Zinc by Imidazol in Acidic Media
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The inhibitive effect of imidazol on the dissolution of Zn in (1M) HCl has been studied. The inhibion effect of imidazol ,protection efficiency and the corrosion rate of Zn in (1M) HCl were investigated at various concentrations (1x 10-3 – 5x10-3) M and tempearture range (285-328) K. The corrosion inhibitive of Zn by imidazol was studied using weight loss measurement and analytical titration of the amounts of dissolved zinc in acidic solution in presence and absent of imidazol. It was observed that imidazol led to protection efficiency reached to (88.93)% when (10)mM imidazol concentration was used. A linear relationship came true between (C/?) and (C); where (?) is the coverage of Zn surface by imidazol which could be obtained from

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