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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
Fri Dec 29 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Structure and Optical Properties of BhSe3 Thin Films Prepared by Chemical Bath Deposition Method
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Thin films of  BhSe3  have being deposited on glass substrates of

about 80 - 172 ± 14 nm thickness from an aqueous solution bath at temperature 293 K for period 0.5 to 6.0 hours  using alchemical bath deposition method .

The  films  are  characterized   by  X-ray  diffraction,     X-ray

florescent techniques and optical transmittance spectra measurements in the rang 350 - 400 nm at 293 K. And shows that as deposited  films are amorphous and a  transition to polycrystalline state has taken place after  annealing  them  at  373  K,  for  30  minutes,  But  they  will  be dan1aged

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Publication Date
Wed Sep 13 2023
Journal Name
Aip Conference Proceedings
Structural and optical properties of iron oxide α-Fe2O3 nanowires prepared by hydrothermal method
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Publication Date
Fri May 31 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
The Relationship between Anemia and Bone Mineral Density Measured by Dual X-Ray Absorptiometry
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Background: The bone mineral density of the lumbar vertebra has been assessed according to the results of the Dual-Energy X-Ray Absorptiometry (DEXA). Although anemia is known to affect bone mineral density, at the present time, it is not clear which vertebra is more affected by this disease. Objective: To evaluate the effects of anemia on the bone mineral density of the lumbar vertebra in comparison with a normal subject and determine which part of the lumbar vertebra is more affected by anemia. Methods: All 205 participants in this study complained of bone pain (90 males and 105 females). 95 patients, including both sexes, suffered from anemia. Additionally, the study included 110 seemingly healthy volunteers as the control group

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Publication Date
Tue Dec 11 2018
Journal Name
Iraqi Journal Of Physics
Spectroscopic and structural studies of cadmium oxide thin films prepared by D.C magnetron sputtering
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Cadmium oxide thin films were prepared by D.C magnetron plasma sputtering using different voltages (700, 800, 900, 1000, 1100 and 1200) Volt. The Cadmium oxide structural properties using XRD analysis for just a voltage of 1200 volt at room temperature after annealing in different temperatures (523 and 623) K were studied .The results show that the films prepared at room temperature have some peaks belong to cadmium element along the directions (002), (100), (102) and (103) while the other peaks along the directions of (111), (200) and (222) belong to cadmium oxide. Annealed samples display only cadmium oxide peaks. Also, the spectroscopic properties of plasma diagnostic for CdO thin films were determined and the results show that the el

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Publication Date
Wed Oct 28 2020
Journal Name
Iraqi Journal Of Science
Synthesis and Characterization of Aluminum Doped Zinc Oxide Nanostructures by Nd:YAG Laser in Liquid
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Aluminum doped zinc oxide nanoparticles (AZO) with different doping concentrations were prepared by Nd-YAG laser ablation of target in deionized water. The characterization of these nanoparticles was performed using Fourier transform infrared (FTIR)  spectroscopy,  scanning electron microscopy (SEM) and photoluminance spectroscopy (PL).  FTIR spectra confirmed the formation  of vibrational bonds for ZnO NPs and AZO NPs. SEM images illustrated that the size and shape of the NPs changed with changing the number of laser pulses. Photoluminescence peaks exhibited two emission peaks, one at the UV region and the second in the visible region, which were modified as the number of laser pulses and doping concentration were ch

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Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Extraction and mass transfer study of Cupressus sempervirens L. oil by hydro-distillation method
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The extraction of Cupressus sempervirens L. or cypress essential oil was studied in this paper. This cypress oil was extracted by using the hydro-distillation method, using a clevenger apparatus. Cupressus sempervirens L. leaves were collected from Hit city in Al-Anbar province – Iraq. The influences of three important parameters on the process of oil extraction; water which used as a solvent to the solid ratio (5:1 and 14:1 (ml solvent/g plant), temperature (30 to 100 °C) and processing time, were examined to obtain the best processing conditions to achieve the maximum yield of the essential oil. Also, the mathematical model was described to calculate the mass transfer coefficient. Therefore, the best conditions, that were obtained in

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Publication Date
Tue Sep 29 2020
Journal Name
Iraqi Journal Of Science
Spectrophotometric Determination of Bromhexine Hydrochloride by Diazotization and Coupling Method in Its Pharmaceutical Preparations
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A simple, fast, and sensitive spectrophotometric method was suggested for the determination of Bromhexine Hydrochloride (BHH) in its pharmaceutical formulations. The method depends on the diazotization of BHH by sodium nitrite in acidic medium to produce the corresponding diazonium salt. The latter is coupled with phloroglucinol reagent in alkali medium to form a yellow water soluble azo-dye which has a maximum absorption at 405 nm with a molar absorptivity of 2.7×104 l.mol-1.cm-1 and Sandellʼs sensitivity of 0.01517 µg.cm-1. Beerʼs low is obeyed within a concentration range of 0.25-15 µg.mL-1 of BHH. The LOD and LOQ values of the proposed method were 0.087 µg.mL

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Publication Date
Mon Dec 01 2014
Journal Name
Photonic Sensors
Crystalline Structure and Surface Morphology of Tin Oxide Films Grown by DC Reactive Sputtering
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Abstract: Tin oxide thin films were deposited by direct current (DC) reactive sputtering at gas pressures of 0.015 mbar – 0.15 mbar. The crystalline structure and surface morphology of the prepared SnO2 films were introduced by X-ray diffraction (XRD) and atomic force microscopy (AFM). These films showed preferred orientation in the (110) plane. Due to AFM micrographs, the grain size increased non-uniformly as the working gas pressure increased.

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Publication Date
Thu Dec 01 2022
Journal Name
Journal Of Engineering
An Experimental Study of Compaction and Strength of Stabilized Cohesive Soil by Stone Powder
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The In this experimental study, natural stone powder was utilized to improve a cohesive soil’s compaction and strength properties. According to the significant availability of limestone in the globe, it has been chosen for the purpose of the study, in addition to considering the existing rock industry massive waste. Stone powder was used in percentages of 4, 8, 12, 16% replaced from the soil weight in dry state. Some of cohesive soil’s consistency, shear, and compaction properties were depicted after improvement. The outcomes yielded in significant amendments in the experimented geotechnical properties after stone powder addition considering 60 days curing period. Cohesion and friction angle were notably increased by

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Publication Date
Sat Jul 31 2021
Journal Name
Iraqi Journal Of Science
Improving Some Mechanical Properties and Thermal conductivity of PMMA Polymer by using Environmental Waste
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This study was achieved to satisfy two goals, the first of which is to treat an environmental problem represented by the disposal of date seeds, and the second is the use of these wastes to improve some mechanical and thermal properties of poly methyl methacrylate PMMA through strengthening different proportions of the powder of date seeds.

Particles of date seeds were used as a natural strengthening material for PMMA polymer, by mixing the matrix material (resin) with the hardener while still stirring continuously for a period of 10 min. After that, the samples of the reinforced material were prepared by adding the powder of date seeds, which is the reinforcing substance, with different percentages of weight fraction (0, 0.5, 1,

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