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HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.

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Publication Date
Sat Aug 31 2019
Journal Name
Iraqi Journal Of Physics
The Effect of Laser And Thermal Treatment on the Hardness and Adhesion Force on the Cermet Coating By Thermal Spray Technique
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Ceramic coating compose from a ceramic mixture (MgO, Al2O3) and metall (Al-Ni) were produced by Thermal Spray Technique. The mixed ratio of used materials Al:Ni (50%) and 40% of Al2O3 and 10% MgO. This mixture was spray on a stainless steel substrate of type (316 L) by using thermal spray with flame method and at spraying distances (8, 12, 16 and 20) cm, then the prepared films were treated by laser and thermal treatment. After that performing a hardness and adhesion tests were eximined. The present study shows that the best value of the thermal treatment is 1000 ℃ for 30 mint; the optimum spray distance is 12 cm and most suitable laser is 500 mJ where the microscopic and mechanical character

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Publication Date
Fri Mar 01 2019
Journal Name
Iraqi Journal Of Physics
Structural and optical properties of Fe- doped ZnO thin films prepared by Sol–Gel spin coating process and their photocatalytic activities
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Pure and Fe-doped zinc oxide nanocrystalline films were prepared
via a sol–gel method using -
C for 2 h.
The thin films were prepared and characterized by X-ray diffraction
(XRD), atomic force microscopy (AFM), field emission scanning
electron microscopy (FE-SEM) and UV- visible spectroscopy. The
XRD results showed that ZnO has hexagonal wurtzite structure and
the Fe ions were well incorporated into the ZnO structure. As the Fe
level increased from 2 wt% to 8 wt%, the crystallite size reduced in
comparison with the pure ZnO. The transmittance spectra were then
recorded at wavelengths ranging from 300 nm to 1000 nm. The
optical band gap energy of spin-coated films also decreased as Fe
doping concentra

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Publication Date
Sat Sep 30 2023
Journal Name
College Of Islamic Sciences
Poetics and its functions In the book of "The Magic and Poetry" by Lisan Al-Din Ibn Al-Khatib (776 AH
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This study deals with a prominent critical term - poetics - in critical studies as an area related to uncovering the laws of creative and aesthetic discourses (Preaching)، and the various functions that accompany it in literary texts. So، the study employs the pioneers' works of this theory specially the eastern theorists in making a parallel comparing study of the text book of " the Magic and Poetry” by Al-Lisan Al-Din bin Al-Khatib (776 AH). It displays the utility of the concept of poetics in the referred book pointing to the illumination of various functions that، in turn، reflected the

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Publication Date
Sat Mar 17 2012
Journal Name
Environmental Science And Pollution Research Volume
Equilibrium, kinetic, and thermodynamic biosorption of Pb(II), Cr(III), and Cd(II) ions by dead anaerobic biomass from synthetic wastewater
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Purpose Heavy metals are toxic pollutants released into the environment as a result of different industrial activities. Biosorption of heavy metals from aqueous solutions is a new technology for the treatment of industrial wastewater. The aim of the present research is to highlight the basic biosorption theory to heavy metal removal. Materials and methods Heterogeneous cultures mostly dried anaerobic bacteria, yeast (fungi), and protozoa were used as low-cost material to remove metallic cations Pb(II), Cr(III), and Cd(II) from synthetic wastewater. Competitive biosorption of these metals was studied. Results The main biosorption mechanisms were complexation and physical adsorption onto natural active functional groups. It is observed that

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Publication Date
Mon Apr 24 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Effect of Annealing Temperatures on the Structural and Optical Properties of ZnO and ZnO:Al Thin Films Prepared By Thermal Evaporation Technique
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 We studied the changing of structural and optical properties of pure and Aluminum-doped ZnO thin films prepared by thermal evaporation technique on glass substrates at thickness (800±50)nm with changing of annealing temperatures ( 200,250,300 )℃ for one hour. The investigation of (XRD) indicates that the pure and doped ZnO thin films were polycrystalline of a hexagonal wurtzite structure with preferred orientation along (002) plane. The grain size was decreased with doping before annealing, but after annealing the grain size is increasing with the increase of annealing temperature for pure film whereas for the doped films with ratios 1 %, 2 % we found that the grain size is larger than that before annealing. The grain size

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Publication Date
Wed Jul 17 2019
Journal Name
Iraqi Journal Of Science
Induced callus from seedlings of Peganum harmala L. and studying harmine compound concentration in vitro and in vivo by GC analysis
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Plant tissue culture considers a benefit biotechnological technique for scientific research especially the production of undifferentiation callus cells and regeneration through suspension or static media. The seedlings of Peganum harmala was used as a source to produce callus mass in vitro in static media through different tissue culture media supplemented by varying combinations of plant growth regulators (PGR). The result illustrates that 2 mg/l of Kinitine with 0.5 mg/l of 2, 4-D was efficient to stimulate callus induction with percent 100% in stem and root of P. harmala and this combination gave a high fresh weight, 1954 mg in root and 1170
mg in stem and high dry weight in root and stem was 74.6

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Publication Date
Sat Sep 30 2023
Journal Name
Iraqi Journal Of Science
Studying the Optical and Structural Properties of Cadmium Oxide Thin Films Prepared by Successive Ionic Layer Adsorption and Reaction (SILAR) Technique
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     Cadmium oxide CdO thin films were prepared by successive ionic layer adsorption and reaction (SILAR) technique at varying number of dippings. The CdO thin films were prepared from a source material of Cadmium acetate and ammonium hydroxide solution deposited on glass substrate at 95℃.    The prepared thin films were investigated by X-ray diffraction (XRD), Atomic force microscopy (AFM), Scanning Electron Microscopy (SEM), Fourier Transform Infrared (FTIR), and UV-Visible spectrometry. The XRD analysis reveals that the films were polycrystalline with cubic structure having preferential orientation along (1 1 1), (2 0 0), (2 2 0), and (3 1 1) planes. While the tests of the scanning electron microscopy and the atomic force mic

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Publication Date
Mon Sep 11 2023
Journal Name
Journal Of Chemical Technology & Biotechnology
Modeling and optimization of biodiesel from high free‐fatty‐acid chicken fat by non‐catalytic esterification and mussel‐shell‐catalyzed transesterification
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Abstract<sec><title>BACKGROUND

In this study, biodiesel was prepared from chicken fat via a transesterification reaction using Mussel shells as a catalyst. Pretreatment of chicken fat was carried out using non‐catalytic esterification to reduce the free fatty acid content from 36.28 to 0.96 mg KOH/g oil using an ethanol/ fat mole ratio equal to 115:1. In the transesterification reaction, the studied variables were methanol: oil mole ratio in the range of (6:1 ‐ 30:1), catalyst loading in the range of (9‐15) wt%, reaction temperature (55‐75 °C), and reaction time (1‐7) h. The heterogeneous alkaline catalyst was greenly synthesized from waste mussel shells throughout a calcin

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Publication Date
Mon Sep 11 2023
Journal Name
Journal Of Chemical Technology &amp; Biotechnology
Modeling and optimization of biodiesel from high free‐fatty‐acid chicken fat by non‐catalytic esterification and mussel‐shell‐catalyzed transesterification
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Abstract<sec><title>BACKGROUND

In this study, biodiesel was prepared from chicken fat via a transesterification reaction using Mussel shells as a catalyst. Pretreatment of chicken fat was carried out using non‐catalytic esterification to reduce the free fatty acid content from 36.28 to 0.96 mg KOH/g oil using an ethanol/ fat mole ratio equal to 115:1. In the transesterification reaction, the studied variables were methanol: oil mole ratio in the range of (6:1 ‐ 30:1), catalyst loading in the range of (9‐15) wt%, reaction temperature (55‐75 °C), and reaction time (1‐7) h. The heterogeneous alkaline catalyst was greenly synthesized from waste mussel shells throughout a calcin

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Publication Date
Sun Apr 30 2023
Journal Name
Iraqi Journal Of Science
A Comparison Study the Effect of Doping by Ga2O3 and CeO2 On the Structural and Optical Properties of SnO2 Thin Films
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     This research deals with the effect of gallium oxide and cerium oxide as dopants on the structural and optical characteristics of tin oxide. Gallium and cerium oxide doped tin oxide was prepared with different doping concentrations (0, 0.03, 0.05 and 0.07) wt. pure and doped tin oxide thin films were prepared by the pulsed laser deposition technique. X-ray diffraction and UV-Visible spectrophotometer were employed to investigate both oxides doping effects. Results showed that all prepared samples have poly-crystalline structure with a preferred plane of crystal growth along (110), where the crystal size grew from 40.3 nm to 64.5 nm and to 43.5 nm for Ga2O3 and CeO2 doped tin oxide thin films, res

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