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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 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
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
Sun Jan 20 2019
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Gallic Acid as Corrosion Inhibitor for Aluminum 6061 in Alkali Solutions
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      The research aims to study the corrosion of aluminum alloy(6061) in 0.6 mol. dm-3 NaCl solution in base medium  was examined with out and with Gallic acid as environmentally – friendly corrosion inhibitor at temperature range (298-313)K. The inhibitive action of gallic acid on corrosion of aluminum alloy(6061)  in KOH solution was examined through electrochemical polarization method using potentiostatic technique and surface analysis by optical microscopy,  Polarization measurements indicate that the examined compound act as a mixed type inhibitor. Results appeared that the inhibition occurs through adsorption of the inhibitor molecules on the metal surface and it was obeyed

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Publication Date
Mon Mar 01 2021
Journal Name
Iraqi Journal Of Physics
Linear and Non-Linear Optical Properties for Organic Semiconductor (CuPc) Thin Films
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Thin films of CuPc of various thicknesses (150,300 and 450) nm have been deposited using pulsed laser deposition technique at room temperature. The study showed that the spectra of the optical absorption of the thin films of the CuPc  are two bands of absorption one in the visible region at about 635 nm, referred to as Q-band, and the second in ultra-violet region where B-band is located at 330 nm. CuPc thin films were found to have direct band gap with values around (1.81 and 3.14 (eV respectively. The vibrational studies were carried out using Fourier transform infrared spectroscopy (FT-IR). Finally, From open and closed aperture Z-scan data non-linear absorption coefficient and non-linear refractive index have been calculated res

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Publication Date
Fri Jul 28 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Inhibition of Bacterial Growth by Lawsonia inermis (henna) Leaf Extracts In Vitro
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Leaf samples of Lawsonia inermis were collected from Basrah city, South of Iraq to examine their antimicrobial activity . The effects of water and chloroform crude extracts of the leaves in different concentrations were obtained and bioassayed in vitro for its bioactivity to inhibit the growth of six types of bacteria . The extract of water was clearly superior for all bacteria especially the bacteria Staphlylococcus aureus (inhibition zone was 21mm in concentration 70mg/ml) from gram positive bacteria, and Klebsiella pneumoniae (inhibition zone was 20mm in the same concentration)  , and the growth of all bacteria was inhibited to varying degrees by increasing the concentration of the henna leaves and are commonly known to possess a

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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
Sat Apr 05 2025
Journal Name
Iraqi Journal Of Science
Synthesis, Characterization and Quantum Mechanical Study of Some New 2-benzylidenehydrazinecarbothioamide Derivatives as Corrosion Inhibitors for Carbon/mild Steel in Acidic Medium.
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In this work, some of new 2-benzylidenehydrazinecarbothioamide derivatives have been prepared by condensation of thiosemicarbazide and different substituted aromatic benzaldehydes in presence of glacial acetic acid to give compounds (1-6), these compounds have characterized by its physical properties and spectroscopic methods. This work also included theoretical study to prove the ability of these compounds as corrosion inhibitors; The program package of Gaussian 09W with its graphical user interface GaussView 5.0 had used for this purpose; the methods of Density Functional Theory (DFT) with basis set of 6-311G (d,p) / hybrid function of B3LYP and semiempirical method of PM3 have been used, the study included theoretical simulation

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Publication Date
Sat Jul 02 2022
Journal Name
Journal Of Positive School Psychology
Morphological structures and their significance for the triple verb " The abstract and more in the Diwan of Al Yassin
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Verbs are an important material in the construction of the sentence, as they are among the requirements of every sophisticated language, and in this regard, Ibn Al-Gothic (d. 367 AH): “Know that verbs are the origins of the buildings of most speech, and thus scholars called them buildings.” Verbs are the source of expression of the speakers’ ideas to represent the element of activity and movement, and with their knowledge We infer the meanings of Arabic words, and Ibn Al-Sarraj (d. 316 AH) defined it: “The verb denotes a meaning and a time, and that time is either past, present, or future.” Its letters are original and does not drop from its construction a letter in the conjugation of its conjugations, and it is in Arabic two type

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Publication Date
Mon Jan 01 2018
Journal Name
Proceedings Of The 10th International Joint Conference On Computational Intelligence
Deep Classifier Structures with Autoencoder for Higher-level Feature Extraction
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Publication Date
Sat Jul 15 2023
Journal Name
2023 6th International Conference On Engineering Technology And Its Applications (iiceta)
Methodology for the Design and Programming Methods for a Smart Home
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