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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
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
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 Dec 31 2021
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE: GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE
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This researchpaper includes the incorporation of Alliin at various energy levels and angles 

With Metformin using Gaussian 09 and Gaussian view 06. Two computers were used in this work. Samples were generated to draw, integrate, simulate and measure the value of the potential energy surface by means of which the lowest energy value was (-1227.408au). The best correlation compound was achieved between Alliin and Metformin through the low energy values where the best place for metformin to b

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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
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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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
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Photo Degradation of Solochrom Violet Dye by ZnO: Experimental and Theoretical Study
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The present project involves photodegrading the dye solochrom violet under advanced oxidation techniques at (25 oC) temperature and UV light. Zinc Oxide (ZnO) and UV radiation at a wavelength of 580 nm were used to conduct the photocatalytic reaction of the solochrom violet dye. One of the factors looked into was the impact of the starting conditions. pH, the amount of original hydrogen peroxide, and the dye concentration time radiation were used. For hours, the kinetics and percentages of degradation were examined at various intervals. In general, it has been discovered that the photodegradation rates of the dye were greater when H2O2 and ZnO were combined with UV light. The best wavelength to use was determined. Modern oxidation techni

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of The Mechanical Behavior Of Materials
Mitigation of collapse characteristics of gypseous soils by activated carbon, sodium metasilicate, and cement dust: An experimental study
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This study includes adding chemicals to gypseous soil to improve its collapse characteristics. The collapse behavior of gypseous soil brought from the north of Iraq (Salah El-Deen governorate) with a gypsum content of 59% was investigated using five types of additions (cement dust, powder sodium meta-silicate, powder activated carbon, sodium silicate solution, and granular activated carbon). The soil was mixed by weight with cement dust (10, 20, and 30%), powder sodium meta-silicate (6%), powder activated carbon (10%), sodium silicate solution (3, 6, and 9%), and granular activated carbon (5, 10, and 15%). The collapse potential is reduced by 86, 71, 43, 37, and 35% when 30% cement dust, 6% powder sodium meta-silicate, 10% powder activated

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Mechanical Engineering Research And Developments
Fatigue life of welded joint improvement with various welding principles and shot peening process for AISI 1020 low carbon steel
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Publication Date
Sun Aug 08 2021
Journal Name
Proceedings Of International Conference On Emerging Technologies And Intelligent Systems
Drone Altitude Control Using Proportional Integral Derivative Technique and Recycled Carbon Fiber Structure
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