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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 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Comparison of Single and Group Jet Grout Columns Settlement Based on Field Test and Theoretical Methods
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Abstract<p>The settlement evaluation for the jet grouted columns (JGC) in soft soils is a problematic matter, because it is influenced by the number of aspects such as soil type, effect mixture between soil and grouting materials, nozzle energy, jet grouting, water flow rate, rotation and lifting speed. Most methods of design the jet-grouting column based on experience. In this study, a prototype single and group jet grouting models (single, 1*2, and 2*2) with the total length and diameter were (2000 and 150 mm) respectively and clear spacing (3D) has been constructed in soft clay and subjected to vertical axial loads. Furthermore, different theoretical methods have been used for the estimation </p> ... Show More
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Publication Date
Sat Oct 01 2016
Journal Name
Journal Of Educational And Psychological Researches
Teaching methods approved in the university and its relationship to classroom discipline and management proposals treated
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The study aims detection teaching modalities adopted relationship in Jerash University exactly the classroom, and to achieve the goal of the study was to develop a questionnaire consisting of (39) items, and was achieving validity and reliability have, then sent to a sample of professors made up the university from (122) university professor of the total (172) professor, and they study population.

     Study found a relationship between the teaching methods of the four their strategies with classroom management, and as a result the overall average level, while Hspt critical thinking at the highest correlation with classroom discipline management relationship strategy, while the relatio

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Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Phytochemical Study of Cynara scolymus L. (Artichoke) (Asteraceae) Cultivated in Iraq, Detection and Identification of Phenolic Acid Compounds Cynarin and Chlorogenic Acid
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The leaves of globe artichoke, Cynara scolymus Family Asteraceae/ compositea have long – used in traditional medicine and now included in British and European Pharmacopeia, the British Harbal Pharmacopeia and complete German Commission E monographs.The plant originally comes from Mediterranean region and North Africa and cultivated around the world. The flowers are used worldwide for nutrition purposes and the leaves for medical purposes including hepatic affections. The plant wildly distributed in Iraq in the watery lines and boundary of the field.The plant contains many phytochemicals such as the bitter phenolic acids whose choleretic and hypocholestremic as these compounds are antioxidant. Other materials to h

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Publication Date
Fri Sep 01 2023
Journal Name
Materials Letters
Facile construction of g-C3N4/MnWO4/NiS heterostructures for photocatalytic degradation of organic contaminates under visible light irradiation
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Publication Date
Tue Dec 31 2013
Journal Name
Al-khwarizmi Engineering Journal
Beneficiation of Iraqi Akash at Phosphate Ore Using Organic Acids for the Production of Wet Process Phosphoric Acid
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In the present work, leaching process studiedusing organic acids (acetic acid and lactic acid) to extract phosphate from the Iraqi Akashat phosphate ore by separation of calcareous materials (mainly calcite). This approach characterized by energy conservation, environmental enhancement by recovery of calcite as calcium sulfate (gypsum), keeping the physical and chemical properties of apatite. Samples were analyzed using X-ray diffraction and FTIR spectrophotometer. From the obtained experimental data it was found that using the two organic acids yields closed purity values of the produced apatite at the optimum conditions, while at different acid concentrations, it was found that the efficiency of acetic acid is higher at the low acid co

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Publication Date
Wed Feb 01 2023
Journal Name
Archives Of Razi Institute
The Effect of Active Compounds and Trace Elements Extracted from Artemisia Fruit on Some Liver Enzymes in Humans
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Artemisia is a perennial wild shrub with large branches and compound leaves. Artemisia contains about 400 types, and its medical importance is due to the presence of many active substances and compounds such as volatile oils, alkaloids and flavonoids, glycosides, saponins, tannins, and coumarins. This study was designed to study the effect of the aqueous extract of the fruit of the Artemisia plant on the organs of the body, as well as to know its ability to activate the hepatic enzyme alanine transaminase (ALT/GPT). The fruit of this shrub was extracted using the measurement technique gas chromatography-mass spectrometry (GC/MASS) and organic solvent hexane and ethyl acetate in one to one ratio. It contained 21 compounds, a high percentage

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Publication Date
Sun Dec 05 2010
Journal Name
Baghdad Science Journal
The use of Some Aliphatic Halorgano antimony Compounds as combustion Retarding agents of Unsaturated Polyester and Epoxy Resins
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Four antimony compounds were used in this inves as additives to retard combustion of unsaturated polyester and epoxy resins, namely: 1. Tetraethyl ammonium tribromoethylantimonates (additive I). 2. Tetraethyl ammonium chlorodibromoethylantimonates (additive II). 3. Tetraethyl ammonium trichloroethylantimonates (additive III). 4. Tetraethyl ammonium bromodichloroethylantimonates (additive IV). The effects of these additives on flammability of unsaturated polyester and epoxy resins have been studied by using sheets of the resins with weight percentages of (0.5,1.0,1.5,2.0,2.5&3.0%) of the additives in dimensions of (150 X150X3)mm .Three standard test methods were used to measure the flame retardation which are: (ASTM:D -2863), (ASTM:D-635

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Publication Date
Tue Jan 01 2019
Journal Name
Baghdad Science Journal
Synthesis of new five-membered hetrocyclic compounds from 2-furfuryl mercaptan derivative and evaluation of their biological activity
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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 potentiomet

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Publication Date
Wed Jan 11 2023
Journal Name
Mathematical Problems In Engineering
Bayesian Methods for Estimation the Parameters of Finite Mixture of Inverse Rayleigh Distribution
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Methods of estimating statistical distribution have attracted many researchers when it comes to fitting a specific distribution to data. However, when the data belong to more than one component, a popular distribution cannot be fitted to such data. To tackle this issue, mixture models are fitted by choosing the correct number of components that represent the data. This can be obvious in lifetime processes that are involved in a wide range of engineering applications as well as biological systems. In this paper, we introduce an application of estimating a finite mixture of Inverse Rayleigh distribution by the use of the Bayesian framework when considering the model as Markov chain Monte Carlo (MCMC). We employed the Gibbs sampler and

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Publication Date
Thu Dec 01 2022
Journal Name
Bulletin Of Electrical Engineering And Informatics
A model for incorporating suitable methods of usability evaluation into agile software development
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The challenge to incorporate usability evaluation values and practices into agile development process is not only persisting but also systemic. Notable contributions of researchers have attempted to isolate and close the gaps between both fields, with the aim of developing usable software. Due to the current absence of a reference model that specifies where and how usability activities need to be considered in the agile development process. This paper proposes a model for identifying appropriate usability evaluation methods alongside the agile development process. By using this model, the development team can apply usability evaluations at the right time at the right place to get the necessary feedback from the end-user. Verificatio

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