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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
Thu Aug 01 2024
Journal Name
Iop Conference Series: Earth And Environmental Science
Combining Bourgoyne and Young Equations by Bagging Tree Regression to Predict Rate of Penetration in a Southern Iraqi Field, Case Study
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Abstract<p>Achieving an accurate and optimal rate of penetration (ROP) is critical for a cost-effective and safe drilling operation. While different techniques have been used to achieve this goal, each approach has limitations, prompting researchers to seek solutions. This study’s objective is to conduct the strategy of combining the Bourgoyne and Young (BYM) ROP equations with Bagging Tree regression in a southern Iraqi field. Although BYM equations are commonly used and widespread to estimate drilling rates, they need more specific drilling parameters to capture different ROP complexities. The Bagging Tree algorithm, a random forest variant, addresses these limitations by blending domain kno</p> ... Show More
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Publication Date
Sun Jul 01 2018
Journal Name
Vacuum
Stability, electronic and vibrational properties of GaAlN wurtzoid molecules and nanocrystals: A DFT study
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Publication Date
Sun Sep 30 2001
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Determination of Corrosion Parameters for a Cathodic Reaction Complicated by IR Drop Effect in a Flow System
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Publication Date
Tue Mar 12 2024
Journal Name
Semiconductor Physics, Quantum Electronics And Optoelectronics
Numerical study of single-layer and interlayer grating polarizers based on metasurface structures for quantum key distribution systems
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Polarization is an important property of light, which refers to the direction of electric field oscillations. Polarization modulation plays an essential role for polarization encoding quantum key distribution (QKD). Polarization is used to encode photons in the QKD systems. In this work, visible-range polarizers with optimal dimensions based on resonance grating waveguides have been numerically designed and investigated using the COMSOL Multiphysics Software. Two structures have been designed, namely a singlelayer metasurface grating (SLMG) polarizer and an interlayer metasurface grating (ILMG) polarizer. Both structures have demonstrated high extinction ratios, ~1.8·103 and 8.68·104 , and the bandwidths equal to 45 and 55 nm for th

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Publication Date
Tue Jun 20 2023
Journal Name
Baghdad Science Journal
Improving propagation of Echinacea purpurea and its content of some active compounds by using Tyrosine and Salicylic acid in vitro
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The seed propagation is the predominant method of Echinacea propagation, which has been criticized for its time-consuming control over the separation factor and the uncertainty of pathogen-free plants produced by this method. The technology of tissue culture has provided multiple opportunities for the production of secondary metabolites continuously without being restricted to a specific season, due to the possibility of controlling the environmental conditions and the components of the nutrient medium needed by the plant. This study was conducted to investigate the effects of salicylic acid as elicitor and tyrosine as precursor on propagation and some secondary compounds production in coneflower in vitro. The result showed the superiori

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Publication Date
Sun Oct 29 2023
Journal Name
Iraqi Journal Of Agricultural Sciences
ROLE OF ORGANIC FERTILIZER AND BORON FOLIAR APPLICATION ON GROWTH AND PRODUCTIVITY OF POTATO FOR PROCESSING
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This research was carried out at University of Baghdad - College of Agricultural Engineering Sciences during the fall season of 2020 and spring season of 2021 in order to evaluate the effect of organic fertilizer and the foliar application of boron on the growth and yield of industrial potatoes (Solanum tuberosum L.). Using factorial experiment (5*4) within Randomized Complete Block Design  with three replicates, the organic fertilizer (palm fronds peat) was applied at four levels (0, 12, 24, and 36 ton ha-1) in addition to the treatment of the recommended of chemical fertilizer. The foliar application of Boron was applied at four concentrations which were 0, 100, 150 and 200 mg (H3Bo3). L-1. The results Revealed a significant incr

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Publication Date
Wed Dec 02 2020
Journal Name
Iraqi Journal Of Applied Physics
Characterization of Multilayer Highly-Pure Metal Oxide Structures Prepared by DC Reactive Magnetron Sputtering Technique
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In this work, multilayer nanostructures were prepared from two metal oxide thin films by dc reactive magnetron sputtering technique. These metal oxide were nickel oxide (NiO) and titanium dioxide (TiO2). The prepared nanostructures showed high structural purity as confirmed by the spectroscopic and structural characterization tests, mainly FTIR, XRD and EDX. This feature may be attributed to the fine control of operation parameters of dc reactive magnetron sputtering system as well as the preparation conditions using the same system. The nanostructures prepared in this work can be successfully used for the fabrication of nanodevices for photonics and optoelectronics requiring highly-pure nanomaterials.

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Publication Date
Mon Jan 01 2018
Journal Name
Journal Of Engineering
Optimal Economic Design of Diversion Structures during Construction of a Dam by Particle Swarm Optimization
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Publication Date
Mon Jan 01 2018
Journal Name
International Journal Of Science And Research (ijsr)
Optimal Economic Design of Diversion Structures during Construction of a Dam by Particle Swarm Optimization
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Diverting river flow during construction of a main dam involves the construction of cofferdams, and tunnels, channels or other temporary passages. Diversion channels are commonly used in wide valleys where the high flow makes tunnels or culverts uneconomic. The diversion works must form part of the overall project design since it will have a major impact on its cost, as well as on the design, construction program and overall cost of the permanent works. Construction costs contain of excavation, lining of the channel, and construction of upstream and downstream cofferdams. The optimization model was applied to obtain optimalchannel cross section, height of upstream cofferdam, and height of downstream cofferdamwith minimum construction cost

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Synthesis of New Amide and ThioUrease Compounds.
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The reaction of some new Schiff bases ( 2-[(2-Amino – ethylimino)-methyl]-R , 2-({2-[(R-benzylidene)-amino]-ethylimino}-methyl)-R with Benzoyl chloride or Acetyl chloride were carried out. Subsequent reactions of these products N-(2-Amino-ethyl)-N-[Chloro-(R) –methyl]-benzamide or N-(2-{?-[chloro-(R) –methyl]-amino}-ethyl)-N-[chloro-(R) –methyl]- benzamide with thiourea afforded thioureas compounds. The synthesized compounds were confirmed by their IR,UV,spectra and C.H.N. analysis.

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