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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
Environmental Engineering And Management Journal
TREATMENT OF DAIRY WASTEWATER BY ELECTROCOAGULATION AND ULTRASONIC-ASSISTED ELECTROCOAGULATION METHODS
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Publication Date
Mon Feb 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of Partial Least Squares and Principal Components Methods by Simulation
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Abstract                                                                                              

The methods of the Principal Components and Partial Least Squares can be regard very important methods  in the regression analysis, whe

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Publication Date
Sun Sep 07 2014
Journal Name
Baghdad Science Journal
A Study Of Corrosion Inhibition Of Low Carbon Steel In Washing Water Of Crude Oil Solution In The Presence Of Folic Acid
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The corrosion behavior of low carbon steel in washing water of crude oil solution has been studied potentiostatically at five temperatures in the range (30–70)°C .The corrosion potential shifted to more negative values with increasing temperature and the corrosion current density increased with increasing temperature. Folic acid had on inhibiting effect on the corrosion of low carbon steel in washing water at a concentration (5× 10-4-- 5× 10-3 ) mol/dm3 over the temperature range (30–70)°C. Values of the protection efficiency were calculated from the corrosion current density .From the general results for this study, it can be seen that thermodynamic and kinetic function were also calculated (?G, ?S, ?H and Ea )

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Publication Date
Wed Oct 01 2025
Journal Name
Iraqi Journal Of Applied Physics Letters
Photoluminscence Characteristics of Al2O3/Si Multilayer Structures Fabricated by DC Reactive Sputtering Technique
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 In this work, nanostructure aluminum oxide thin films were deposited on glass substrates using a direct current (DC) magnetic reactive sputtering (MRS) technique. A gaseous mixture of argon and oxygen at different mixing ratios was used to synthesize Al2O3 nanoparticles. After extracting Al2O3 powder from the glass substrate, X-ray diffraction (XRD), field-emission scanning electron microscopy (FE-SEM), and energy-dispersive spectroscopy (EDS) were used to analyze the structural and morphological properties of the synthesized thin films. The effect of deposition time on the spectral properties, as well as on the size of the nanoparticles, was determined.

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Publication Date
Mon Dec 11 2006
Journal Name
Iraqi Journal Of Laser
The Inhibition of Streptococcus mutans by He- Ne Laser via TBO Photosensitizer
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This work aims to investigate the inhibition of vitality of Streptococcus mutans, which is the causative agent of caries. A 632.8 nm He-Ne laser with the output power of 4.5mW was used in combination with toluidine blue O (TBO) at the concentration of 50μg/ml as a photosensitizer. Streptococcus mutans was isolated from 35 patients if carious teeth. Three isolates were chosen and exposed to different energy densities of He – Ne laser light 3.8, 11.7, 34.5 and 104.1 J/cm². After irradiation, substantial reduction was observed in the number of colony forming units (CFU)/ ml. The reduction in the number of CFU was increasing as the dose increased.

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Publication Date
Tue Aug 15 2023
Journal Name
Al-academy
The shapes of adjacent structures for informing the stage show for children
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This research talked about the importance of adjacent structures for informing the stage show for children. The researcher began from the importance of adjacent structures for informing the show to introduce the various and different proofs, on the level of creativity and artistic shape of the accomplishment over it’s shifts that contribute to formation the show and it's intellectual, artistic, technical and cognitive Marks that contribute in dynamism the interactive show and contact the idea that connect with the design and directional vision for the beauty and cognitive. Lead to the eager operation in attention, sensitive and attractive the child. The research consist of four chapters: The first chapter include methodological framewo

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Publication Date
Fri Jul 01 2016
Journal Name
International Journal Of Advanced Research
Attenuation Coefficient of Reactive Powder Concrete Using Different Energies.
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Linear and mass attenuation coefficient of reactive powder concrete (RPC) sample ( of compressive strength equal to 70 Mpa) using beta particles and gamma ray with different energies have been calculated as a function of the absorber thickness and energy. The attenuation coefficient were obtained using NaI(Tl) energy selective scintillation counter with 90Sr/90Y beta source having an energy rang from (0.546-2.274) MeV and gamma ray energies (0.569, 0.662, 1.063, 1.17 and 1.33) MeV . The attenuation coefficient usually depends upon the energy of radiations and nature of the material. The result represented in graphical forms. Exponential decay was observed. It is found that the capability of reactive powder concrete to absorber beta particle

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Publication Date
Sun Jul 31 2016
Journal Name
International Journal Of Advanced Research
Attenuation Coefficient of Reactive Powder Concrete Using Different Energies.
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Publication Date
Sat Jun 30 2018
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Prediction and Correlations of Residual Entropy of Superheated Vapor for Pure Compounds
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Prediction of accurate values of residual entropy (SR) is necessary step for the
calculation of the entropy. In this paper, different equations of state were tested for the
available 2791 experimental data points of 20 pure superheated vapor compounds (14
pure nonpolar compounds + 6 pure polar compounds). The Average Absolute
Deviation (AAD) for SR of 2791 experimental data points of the all 20 pure
compounds (nonpolar and polar) when using equations of Lee-Kesler, Peng-
Robinson, Virial truncated to second and to third terms, and Soave-Redlich-Kwong
were 4.0591, 4.5849, 4.9686, 5.0350, and 4.3084 J/mol.K respectively. It was found
from these results that the Lee-Kesler equation was the best (more accurate) one

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Publication Date
Sun Feb 27 2011
Journal Name
5th Scientific Conference Of College Of Agriculture
Assay the Ability of production Diacetyl and Acetoin Flavour compounds by some Isolates of Lactococcus and Leuconostoc Bacteria
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This study was included the isolation of four strains from two species of lactic acid bacteria which as Lactococcus lactis subsp. diacetylactis; Lactococcus lactis subsp. lactis; Leuconostoc mesenteroides subsp. mesenteroides and Leuconostoc mesenteroides subsp. cremoris, were isolated from locally fermented diary products. The isolated were identified by using morphological, cultural and biochemical tests. Their abilities to producing flavor compounds as each Diacetyl and Acetoin after cultured on MRS broth media and incubation at 30 °c for 24 hours. The results indicated that’s all strains were produced the acetoin significantly (P<0.05) more than diacetyl compound. The production of Lactococcus lactis subsp. diacetylactis from Diacety

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