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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 Jan 01 2021
Journal Name
Desalination And Water Treatment
Electrosorption of cadmium ions from the aqueous solution by a MnO2/carbon fiber composite electrode
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The nanostructured MnO2 /carbon fiber (CF) composite electrode was prepared using the anodic electrodeposition process. The crystal structure and morphology of MnO2 particles were determined with X-ray diffraction and field-emission scanning electron microscopy. The electrosorptive properties of the prepared electrode were investigated in the removal of cadmium ions from aqueous solution, and the effect of pH, cell voltage, and ionic strength was optimized and modeled using the response surface methodology combined with Box–Behnken design. The results confirm that the optimum conditions to remove Cd(II) ions were: pH of 6.03, a voltage of 2.77 V, and NaCl concentration of 3 g/L. The experimental results showed a good fit for the Freundli

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Publication Date
Fri Jun 03 2016
Journal Name
Iraqi Medical Journal
EVALUATION OF PATIENTS WITH CARPAL TUNNEL SYNDROME TREATED BY MINIMAL PALMAR INCISION (A PRELIMINARY STUDY)
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Background : Carpal tunnel syndrome (CTS) is the most common entrapment neuropathy of upper extremities and Open carpal tunnel release is the most frequent surgical procedure and the gold standard for cases that do not respond to conservative treatment. Aims :This study is used to evaluate the functional outcome of limited palmar mini-incision of carpal tunnel release. This study aims to determine the safety and symptomatic and functional efficacy of median nerve decompression with limited incision in carpal tunnel syndrome surgery. Patients and methods:Carpal tunnel release with a 1.5-2 cm limited palmar incision was performed on 20 patients. Patients were evaluated initially at one month after treatment according to symptom severity

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Publication Date
Sat Aug 01 2020
Journal Name
Key Engineering Materials
Effect of Coefficient of Variation on the Reliability of Collapse Potential's Equation Predicted by ANNs
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In this paper, the Reliability Analysis with utilizing a Monte Carlo simulation (MCS) process was conducted on the equation of the collapse potential predicted by ANN to study its reliability when utilized in a situation of soil that has uncertainty in its properties. The prediction equation utilized in this study was developed previously by the authors. The probabilities of failure were then plotted against a range of uncertainties expressed in terms of coefficient of variation. As a result of reliability analysis, it was found that the collapse potential equation showed a high degree of reliability in case of uncertainty in gypseous sandy soil properties within the specified coefficient of variation (COV) for each property. When t

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Publication Date
Wed Feb 11 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of Nd-YAG laser-irradiation on fluoride uptake by tooth enamel surface (In vitro)
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Background: The irradiation of teeth with a laser results in an interaction between the light and the biological constituents of the dental hard substance, which is converted directly into heat.This thermal effect is the cause of the structural and chemical enamel changes.The combined treatment of topical fluoride agent with laser may increase fluoride uptake, and reduce progression of caries-like lesions. The aim of this study was to measure the uptake of the acidulated phosphate fluoride and sodium fluoride to the buccal and lingual caries-like lesion enamel surfaces before and after irradiated by Nd-YAG laser in comparison with matching control group. Materials and methods: The sample consisted of 30 human healthy upper premolar teeth wh

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Publication Date
Thu May 18 2023
Journal Name
Journal Of Engineering
Experimental Study of Power Increase Transient in Heat Generation Systems Simulated By Immersed Heat Source
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Theoretical and experimental investigations of the transient heat transfer parameters of constant heat flux source subjected to water flowing in the downward direction in closed channel are conducted. The power increase transient is ensured by step change increase in the heat source power. The theoretical investigation involved a mathematical modeling for axially symmetric, simultaneously developing laminar water flow in a vertical annulus. The mathematical model is based on one dimensional downward flow. The boundary conditions of the studied case are based on adiabatic outer wall, while the inner wall is subjected to a constant heat flux. The heat & mass balance equation derived for specified element of bulk water within the annulu

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Publication Date
Tue Mar 17 2020
Journal Name
Optical And Quantum Electronics
Photocatalytic activity of Ag-doped TiO2 nanostructures synthesized by DC reactive magnetron co-sputtering technique
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Publication Date
Tue Dec 13 2022
Journal Name
Emergent Materials
Spectroscopic characteristics of highly pure metal oxide nanostructures prepared by DC reactive magnetron sputtering technique
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In this work, metal oxide nanostructures, mainly copper oxide (CuO), nickel oxide (NiO), titanium dioxide (TiO2), and multilayer structure, were synthesized by the DC reactive magnetron sputtering technique. The effect of deposition time on the spectroscopic characteristics, as well as on the nanoparticle size, was determined. A long deposition time allows more metal atoms sputtered from the target to bond to oxygen atoms and form CuO, NiO, or TiO2 molecules deposited as thin films on glass substrates. The structural characteristics of the final samples showed high structural purity as no other compounds than CuO, NiO, and TiO2 were found in the final samples. Also, the prepared multilayer structures did not show new compounds other than th

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Publication Date
Mon Aug 01 2011
Journal Name
International Journal Of Research And Reviews In Computer Science
Detection of the photon number splitting attack by using decoy states quantum key distribution system
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The goal of this work is to check the presence of PNS (photon number splitting) attack in quantum cryptography system based on BB84 protocol, and to get a maximum secure key length as possible. This was achieved by randomly interleaving decoy states with mean photon numbers of 5.38, 1.588 and 0.48 between the signal states with mean photon numbers of 2.69, 0.794 and 0.24. The average length for a secure key obtained from our system discarding the cases with Eavesdropping was equal to 125 with 20 % decoy states and 82 with 50% decoy states for mean photon number of 0.794 for signal states and 1.588 for decoy states.

Publication Date
Sat Jun 01 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Measuring the Performance of IT Governance According to COBIT5 Framework by Using the Balanced Scorecard
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The research aims to clarify the COBIT5 framework for IT governance and to develop of a criterion based on Balanced Scorecard that contributes in measuring the performance of IT governance. To achieve these goals, the researchers adopted the deductive approach in the design of balanced scorecard to measure the IT governance at the Bank of Baghdad that was chosen because it relied heavily on IT.

The research has reached a number of conclusions, the most important of which is that the performance of IT department in the Bank of Baghdad falls within the good level that requires constant monitoring, the most committed items of Balanced Scorecard by the Bank were customer, internal operation, growth and finally the financial item; IT

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Publication Date
Mon Sep 01 2014
Journal Name
Paripex-indian Journal Of Research
Inundation Map Development by Using HEC-RAS Hydraulic Simulation Modeling from Roseires to Khartoum Cities
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Inundation floodingmap aimedto find outearly warningsto avoidenvironmental damageandhumanin terms of theheight ofthe wave ofwater, speed time arrival, effects of inundation sideanddepth of the water/ distanceand reduce the impact of the flood wave after obtaining the process of collapse of the dam in the lower part of the river to the dam area. The study has been using a numerical model one-dimensional depends on the development of equations (Saint-Venant) so that parts of the river, any river channel main banks of the right and left treated as separate parts, that’s the difference in the characteristics of the hydraulic and engineering, along the line of the flow will take into account in each section of the sections and flow in the riv

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