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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
Tue Jan 31 2023
Journal Name
Journal Of Legal Sciences
Compensation for Psychological Damage Caused by Negligence - A Comparative Study
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Psychological damage is one of the damages that can be compensated under the fault of negligence in the framework of English law, where the latter intends to include an enumeration of civil errors on the basis of which liability can be determined, and aims under each of these errors to protect a specific interest (for example, defamation protects Among the damage to reputation and inconvenience are the rights contained on the land), and the same is true for the rest of the other errors. Compensation for psychological damage resulting from negligence has raised problems in cases where the psychological injury is "pure", that is, those that are not accompanied by a physical injury, which required subjecting them to special requirements by the

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Publication Date
Wed Aug 26 2020
Journal Name
Iraqi Journal Of Agricultural Sciences
STIMULATION GROWTH AND YIELD OF POTATO BY BUTTONWOOD PRUNNING RESIDUES AND SPRAYING SEVERAL MICRONUTRIENTS
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This study was aimed to estimate the influence of Conocarpus erectus L. residues, and some micronutrients on growth and production of potato. This research was conducted at one of the fields of the College of Agricultural Engineering Sciences - University of Baghdad. The experiment was implemented using factorial arrangement (4X3X3) within randomized complete block design with three replicates. Conocarpus fertilizer was represented the first factor with three levels (7.5, 15, 30 ton.ha-1), which symbolized (C2, C3, C4). Mineral fertilizer as recommended dose as a control, which symbolized (C1). The second factor was foliar spraying with three levels of iron (0, 100, 200 mg.L-1), which symbolized (F0, F1, F2). The third factor is fol

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Publication Date
Mon Jan 01 2018
Journal Name
Engineering And Technology Journal
Kinetic Study and Determination of Some Insecticides in Soil Samples by Ultrasonic Extraction Followed by Gradient HPLC
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Ultrasonic Extraction method followed by gradient HPLC was carried out for the simultaneous determination of four insecticides are [imidacloprid (Imi), thiamethoxam (Thi), indoxacarb (Ind) and abamectin (Aba)] used to combat the major insect pests in Iraq, whitefly, Dubas Bug, worms fruits as well as to combat the spiders – dream respectively in eco-soil samples. The extraction recovery was in the range of 99.77 to 109.1 %. The dissipation kinetics and residual levels of these insecticides in soil sample was studied under field ecosystem. The half-life of the mix insecticides was determined. The half-life was in range of 0.38 to 4.06 days with the soil samples were brought from the Agricultural Land called Nahrawan located in th

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Publication Date
Mon Sep 30 2024
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Elimination of phenol by sonoelctrochemical process utilizing graphite, stainless steel, and titanium anodes: optimization by taguchi approach
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   Phenol is one of the worst-damaging organic pollutants, and it produces a variety of very poisonous organic intermediates, thus it is important to find efficient ways to eliminate it. One of the promising techniques is sonoelectrochemical processing. However, the type of electrodes, removal efficiency, and process cost are the biggest challenges. The main goal of the present study is to investigate the removal of phenol by a sonoelectrochemical process with different anodes, such as graphite, stainless steel, and titanium. The best anode performance was optimized by using the Taguchi approach with an L16 orthogonal array. the degradation of phenol sonoelectrochemically was investigated with three process parameters: current de

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Publication Date
Tue May 01 2018
Journal Name
Antimicrobial Agents And Chemotherapy
Complex Interplay between Sphingolipid and Sterol Metabolism Revealed by Perturbations to the Leishmania Metabolome Caused by Miltefosine
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With the World Health Organization reporting over 30,000 deaths and 200,000 to 400,000 new cases annually, visceral leishmaniasis is a serious disease affecting some of the world's poorest people. As drug resistance continues to rise, there is a huge unmet need to improve treatment. Miltefosine remains one of the main treatments for leishmaniasis, yet its mode of action (MoA) is still unknown. Understanding the MoA of this drug and parasite response to treatment could help pave the way for new and more successful treatments for leishmaniasis. A novel method has been devised to study the metabolome and lipidome ofLeishmania donovaniaxenic amastigotes treated with miltefosi

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Publication Date
Tue Mar 15 2016
Journal Name
Hepatology
Carboxylesterase 2 prevents liver steatosis by modulating lipolysis, endoplasmic reticulum stress, and lipogenesis and is regulated by hepatocyte nuclear factor 4 alpha in mice
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Nonalcoholic fatty liver disease (NAFLD) is a common liver disease that ranges from simple steatosis to nonalcoholic steatohepatitis (NASH). So far, the underlying mechanism remains poorly understood. Here, we show that hepatic carboxylesterase 2 (CES2) is markedly reduced in NASH patients, diabetic db/db mice, and high‐fat diet (HFD)‐fed mice. Restoration of hepatic CES2 expression in db/db or HFD‐fed mice markedly ameliorates liver steatosis and insulin resistance. In contrast, knockdown of hepatic CES2 causes liver steatosis and damage in chow‐ or Western diet‐fe

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Publication Date
Fri Feb 08 2019
Journal Name
Iraqi Journal Of Laser
Effect of Laser Surface Modification on the Corrosion Resistance of Dental Alloys in Artificial Saliva Containing Alcoholic Beverages
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The objective of this study is to demonstrate the corrosion behavior of dental alloys Co-Cr-Mo, Ni-Cr-Mo and Ti-Al-V in artificial saliva at pH=4 and 37oC enriched with ethyl alcohol at 8% percentage. The linear and cyclic polarizations were investigated by electrochemical measurements. Laser surface modification was achieved for the three dental alloys to improve corrosion resistance. The results show that corrosion resistance of Co-Cr-Mo and Ni-Cr-Mo alloys only were increased after laser treatment due to the fact that laser radiation has caused a smoother surface, in addition to the decrement in corrosion current densities (icorr) for Co-Cr-Mo and Ni-Cr-Mo alloys and the reverse scan in cyclic polarization became in the wider range of

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Publication Date
Sun Mar 01 2015
Journal Name
Current Research In Microbiology And Biotechnology
Evaluation for the Cytotoxic Effect of Exotoxin A Produced by Pseudomonas aeruginosa on Mice by using Cytogenetic Parameters
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This research was conduct to evaluate the cytotoxic effect of exotoxin A (ETA) produced by Pseudomonas aeruginosa on mice in comparison with (phosphate buffer saline (PBS) as a negative control. The effect of the toxin was measured by employing the cytogenetic analysis which included (the mitotic index (MI), chromosomal aberrations (CAs), micronucleus (MN) and sperm abnormalities) parameters. In order to specify the cytotoxic effect of the toxin, three doses of ETA (125, 250 and 500 ng/ml) were used. Results showed that ETA was found to cause a significant decrease in mitotic index (MI) percentage, while significant increase in micronucleus (MN), chromosomal aberrations (CAs) and sperm abnormalities parameters in compression with control wa

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Publication Date
Wed Jul 01 2015
Journal Name
Journal Of Engineering
A comparative Isothermal and Kinetic Study of the Adsorption of Lead (II) from Solution by Activated Carbon and Bentonite
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This work is aiming to study and compare the removal of lead (II) from simulated wastewater by activated carbon and bentonite as adsorbents with particle size of 0.32-0.5 mm. A mathematical model was applied to describe the mass transfer kinetic.

The batch experiments were carried out to determine the adsorption isotherm constants for each adsorbent, and five isotherm models were tested to choose the best fit model for the experimental data. The pore, surface diffusion coefficients and mass transfer coefficient were found by fitting the experimental data to a theoretical model. Partial differential equations were used to describe the adsorption in the bulk and solid phases. These equations were simplified and the

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Publication Date
Sun Mar 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
The Influence of x ratio and Annealing Temperatures on Structural and Optical Properties for (CuO)<sub>x</sub>(ZnO)<sub>1-x</sub> Composite Thin Films Prepared by PLD
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Abstract<p>Thin films of (CuO)<sub>x</sub>(ZnO)<sub>1-x</sub> composite were prepared by pulsed laser deposition technique and x ratio of 0≤ x ≤ 0.8 on clean corning glass substrate at room temperatures (RT) and annealed at 373 and 473K. The X-ray diffraction (XRD) analysis indicated that all prepared films have polycrystalline nature and the phase change from ZnO hexagonal wurtzite to CuO monoclinic structure with increasing x ratio. The deposited films were optically characterized by UV-VIS spectroscopy. The optical measurements showed that (CuO)<sub>x</sub>(ZnO)<sub>1-x</sub> films have direct energy gap. The energy band gaps of prepared thin films </p> ... Show More
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