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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 06 2019
Journal Name
Ssociation Of Arab Universities Journal Of Engineering Sciences
Application of Artificial Neural Network and GeographicalInformation System Models to Predict and Evaluate the Quality ofDiyala River Water, Iraq
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This research discusses application Artificial Neural Network (ANN) and Geographical InformationSystem (GIS) models on water quality of Diyala River using Water Quality Index (WQI). Fourteen water parameterswere used for estimating WQI: pH, Temperature, Dissolved Oxygen, Orthophosphate, Nitrate, Calcium, Magnesium,Total Hardness, Sodium, Sulphate, Chloride, Total Dissolved Solids, Electrical Conductivity and Total Alkalinity.These parameters were provided from the Water Resources Ministryfrom seven stations along the river for the period2011 to 2016. The results of WQI analysis revealed that Diyala River is good to poor at the north of Diyala provincewhile it is poor to very polluted at the south of Baghdad City. The selected parameters wer

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Publication Date
Tue Jan 01 2019
Journal Name
Journal Of Colloid And Interface Science
Organic acid concentration thresholds for ageing of carbonate minerals: Implications for CO2 trapping/storage
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Hypothesis CO2 geological storage (CGS) involves different mechanisms which can store millions of tonnes of CO2 per year in depleted hydrocarbon reservoirs and deep saline aquifers. But their storage capacity is influenced by the presence of different carboxylic compounds in the reservoir. These molecules strongly affect the water wetness of the rock, which has a dramatic impact on storage capacities and containment security. However, precise understanding of how these carboxylic acids influence the rock’s CO2-wettability is lacking. Experiments We thus systematically analysed these relationships as a function of pressure, temperature, storage depth and organic acid concentrations. A particular focus was on identifying organic acid conce

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Publication Date
Mon Apr 01 2019
Journal Name
Arpn Journal Of Engineering And Applied Sciences
Assessment of vegetable cover in south Iraq by remote sensing methods
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The vegetable cover plays an important role in the environment and Earth resource sciences. In south Iraq, the region is classified as arid or semiarid area due to the low precipitations and high temperature among the year. In this paper, the Landat-8 satellite imagery will be used to study and estimate the vegetable area in south Iraq. For this purpose many vegetation indices will be examined to estimate and extract the area of vegetation contain in and image. Also, the weathering parameters must be investigated to find the relationship between these parameters and the arability of vegetation cover crowing in the specific area. The remote sensing packages and Matlab written subroutines may be use to evaluate the results.

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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Study the Prevalence of Helicobacter pylori Infection by Different Diagnostic Methods
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A total of 41 patients with gastro duodenal symptoms (show signs of inflammation with or without duodenal ulcer) . 21 males (51.2%) and 20 female (48.8%) with an average age 0f  (20 – 80) years old under  going gastrointestinal endoscopy at Baghdad teaching hospital in internal disease clinical laboratory , between (February – June)  2009 . Biopsies specimen of antrum , gastric fundus ,& duodenal bulb were examined by the following methods (rapid urease test , Giemsa stain section to detect bacteria , & Haematoxilin and Eosin stained section for pathological study which are considered the gold standard methods , sera or plasma from these patients were tested by immunochromotography (ICM),serological m

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Publication Date
Mon Jan 01 2018
Journal Name
Rsc Advances
Acyclic and cyclic imines and their metal complexes: recent progress in biomaterials and corrosion applications
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The contemporary development applications on scientific areas of acyclic and cyclic Schiff bases and their complexes.

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Publication Date
Fri Aug 16 2019
Journal Name
Canadian Journal Of Physics
Influence of the variation in the Hubbard parameter (U) on activation energies of CeO2-catalysed reactions
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Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetylene over the CeO2(111) surface. Overall, we find th

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Publication Date
Mon Dec 01 2025
Journal Name
Applied Thermal Engineering
Efficient thermal management of PVT systems via water-PCM hybridization: New design with optimized geometrical configuration
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Publication Date
Wed Dec 15 2021
Journal Name
Journal Of Baghdad College Of Dentistry
Root and Root Canal Morphology: Study Methods and Classifications
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Background: Morphology of the root canal system is divergent and unpredictable, and rather linked to clinical complications, which directly affect the treatment outcome. This objective necessitates continuous informative update of the effective clinical and laboratory methods for identifying this anatomy, and classification systems suitable for communication and interpretation in different situations. Data: Only electronic published papers were searched within this review. Sources: “PubMed” website was the only source used to search for data by using the following keywords "root", "canal", "morphology", "classification". Study selection: 153 most relevant papers to the topic were selected, especially the original articles and review pa

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Publication Date
Tue Feb 18 2020
Journal Name
Egyptian Journal Of Chemistry
Corrosion Protection of Pure Titanium Implant in Artificial Saliva by Electro-Polymerization of Poly Eugenol
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IN this work, a titanium dental implant was modified by electro-polymerized of 4-allyl-2-methoxyphenol (Eugenol) using direct current lower than 3.5 volt. The modification of titanium dental implant was achieved to improve its corrosion resistant. Fourier transform infrared spectroscopy (FTIR) was employed to confirm the electro-polymerization of Eugenol to Poly Eugenol (PE) on pure titanium. Deposition of PE on titanium was confirmed by X-ray diffraction and was characterized by thermogravimetric analysis (TGA). The surface morphology of polymeric film were examined through scanning electron microscopy (SEM). Coated titanium by (PE) revealed a good corrosion protection efficiency even at temperature ranged (293-323)K in artificial saliva.

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Publication Date
Fri Aug 15 2025
Journal Name
Baghdad Science Journal
Corrosion Protection of Copper in Salt Medium by Poly 4-Hyroxyaniline Deposited via Electrodeposition Technique
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The polymer was used to inhibit the corrosion of copper metal in salt media in different concentrations at room temperature using potentiometric polarization measurement. The polymer was prepared by mixing (0.1 M) 4-Hydroxy aniline (C6H7NO) with (0.25M) of ammonium persulfate as the initiator using the electro-deposition technique. The polymer’s results showed that copper in (3.5%) NaCl had good corrosion resistance. The findings demonstrate that the %IE for polymer-induced copper corrosion is 89.32% at 10 ppm concentration as a result of the 4-hydroxy aniline polymer’s adsorption from salt solution on the surface of copper metal. The numbers from the polarization method and the acquired standard data agree well. The coated copper by po

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