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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
Sun Oct 01 2017
Journal Name
Journal Of Engineering
Dry Sliding Wear Behavior of EN25 Steel Treated by Different Quenching Media
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The present investigation aims to study the effect of heat treatment by quenching in different quenching media (salt water, water and oil) following by tempering on wear resistance of EN25 steel. EN25 steel is an alloy of medium carbon low alloy steel which is used for many applications requiring high tensile strength and wear resistance such as connecting rods, adapters and in power sectors extensively. The specimens are machined to 20 mm in length and 10 mm in diameter. This study is done by two stages: The first stage is done by austenitizing EN25 steel to 850  for 1 hr by quenching the specimens in three different quenching media and then tempered at 300   in air. While the second stage is performed by wear

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Publication Date
Fri Sep 01 2023
Journal Name
Journal Of Engineering
Characterization of the Geotechnical Properties of Expansive Soil Improved by Sludge Waste
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Recently, a great rise in the population and fast manufacturing processes were noticed. These processes release significant magnitudes of waste. These wastes occupied a notable ground region, generating big issues for the earth and the environment. To enhance the geotechnical properties of fine-grained soil, a sequence of research projects in the lab were conducted to analyze the impacts of adding sludge waste (SW). The tests were done on both natural and mixed soil with SW at various proportions (2%, 4%, 6%, 8%, and 10%) based on the dry mass of the soil used. The experiments conducted focused on consistency, compaction, and shear strength. With the addition of 10% of SW, the values of LL and PI decreased by 29.7% and 3

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Publication Date
Thu Mar 01 2018
Journal Name
Tribology International
Discriminating gasoline fuel contamination in engine oil by terahertz time-domain spectroscopy
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Publication Date
Thu Dec 09 2021
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Thymoquinone Attenuates Immune Mediated Liver Injury Induced by Concanavalin A in Mice
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Autoimmune hepatitis is an inflammatory disease and its incidence has been increasing. The features of hepatitis are the release of inflammatory cytokines, the elevation of AST and ALT, and hepatocyte apoptosis and necrosis. Concanavalin A considered as essential model represents the acute immune-mediated liver damage in rodents. Thymoquinone is well known herbal compound that exert hepatoprotective, anti-inflammatory, and antioxidant activity. In this study, we focus on the immunoregulatory and liver protective effect of thymoquinone in a mouse model of concanavalin A-induced liver injury.

Twenty-four male mice were randomly divided into four groups each containing six animals: Negative control group, concanavalin A model group,

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Publication Date
Wed Dec 25 2019
Journal Name
Journal Of Engineering
Biodegradation of Total Petroleum Hydrocarbon from Al-Daura Refinery Wastewater by Rhizobacteria
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Due to the deliberate disposal of industrial waste, a great amount of petroleum hydrocarbons pollute the soil and aquatic environments. Bioremediation that depends on the microorganisms in the removal of pollutants is more efficient and cost-effective technology. In this study, five rhizobacteria were isolated from Phragmites australis roots and exposed to real wastewater from Al-Daura refinery with 70 mg/L total petroleum hydrocarbons (TPH) concentration. The five selected rhizobacteria were examined in a biodegradation test for seven days to remove TPH. The results showed that 80% TPH degradation as the maximum value by Sphingomonas Paucimobilis as identified with Vitek® 2 Compact (France).

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Publication Date
Wed Jan 01 2020
Journal Name
Desalination And Water Treatment
Stabilization of phenol trapped by agricultural waste: a study of the influence of ambient temperature on the adsorbed phenol
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Stabilization of phenol trapped by agricultural waste: a study of the influence of ambient temperature on the adsorbed phenol

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Publication Date
Sat Dec 28 2024
Journal Name
Journal Of Physical Education
The effect of using special intense exercise accompanied by intermittent electrical stimulation to get rid of lower neck pain among professors of the College of Science - University of Baghdad for ages (40-60) years
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Lower neck pain is one of the problems facing all ages, especially the elderly, as it revolves around the causes of this pain from many diverse factors. The aim of the research is to use special intense exercise accompanied by intermittent electrical stimulation to get rid of lower neck pain among professors of the College of Science - University of Baghdad for ages. (40-60) years and to identify the extent of the effect. The research assumed the presence of statistically significant differences. The research sample represented professors at the University of Baghdad - College of Science who suffer from continuous pain for the period between (10/15/2023) and (1/15/) 2024) and their number is (5), The researchers used the experimenta

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Publication Date
Mon Mar 15 2021
Journal Name
Egyptian Journal Of Chemistry
Solvent-free synthesis of new chalcone derivatives from 3-nitro phthalic acid and evaluation of their biological activities
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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
Sun Sep 01 2019
Journal Name
Baghdad Science Journal
Removing of Hexavalent Chromium from Aqueous Solutions Using Dried Yogurt, and Studying Isotherm, Kinetic and Thermodynamic Parameters
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     In this study, Yogurt was dried and milled, then shaked with distilled water to remove the soluble materials, then again dried and milled. Batch experiments were carried out to remove hexavalent chromium from aqueous solutions. Different parameters were optimized such as amount of adsorbent, treatment time, pH and concentration of adsorbate. The concentrations of Cr6+ in solutions are determined by UV-Visible spectrophotometer.  Maximum percentage removal of Cr6+ was 82% at pH 2. Two equilibrium adsorption isotherms mechanisms are tested Langmuir and Freundlich, the results showed that the isotherm obeyed to Freundlich isotherm. Kinetic models were applied to the adsorption of Cr6+ ions on the adsorbents, ps

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Publication Date
Fri Jul 01 2022
Journal Name
Eurasian Chemical Communications
Assessment of hypoxemia status by measuring serum level of hypoxia inducible factor 1 alpha in relation to tumor suppression protein p53, estradiol and tumor proliferation markers of breast cancer in Thi-Qar province/Iraq
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