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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 Sep 01 2020
Journal Name
Iraqi Journal Of Physics
Enhancment of the corrosion resistance of copper metal by laser surface treatment
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In this work, the copper metal was treated using Nd:YAG laser with energy 1Joul to enhance corrosion resistance and improve surface properties. The copper metal has many applications in industry as well as water, oil and gas pipes. The same conditions, (laser power density, scan speed, distance between paths, medium gas-air) were applied in the laser surface treatment, After laser treatment, the samples microstructures were investigated using optical microscope (OM) to examine micro structural changes due to laser irradiation. Specimen surfaces were investigated using atomic force microscopy (AFM), X-ray diffraction (XRD), macro hardness, and corrosion test before and after laser treatment to

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Publication Date
Sun Nov 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Theoretical and experimental studies for different compounds to calculate: electronic transfer, energy gap and NLO properties
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This work involves theoretical and experimental studies for seven compounds to calculate the electrons spectrum and NLO properties. The theoretical study is done by employing the Time Depending Density Functional Theory TD-DFT and B3LYP/high basis set 6-311++G (2d,2p), using Gaussian program 09. Experimental study by UV/VIS spectrophotometer device to prove the theoretical study. Theoretical and experimental results were applicable in spectrum and energy gap values, in addition to convergence theoretically the energy gap results from ΔEHOMO-LUMO and UV/VIS. spectrum. Consider the theoretical method very appropriate to compounds that absorb in vacuum UV.

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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
Fri Jul 01 2022
Journal Name
Biomedicine And Chemical Sciences
Identification of Pathogenic Fungi in Renal Transplant Patients by Conventional and Molecular Methods
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Opportunistic fungal infections due to the immune- compromised status of renal transplant patients are related to high rates of morbidity and mortality regardless of their minor incidence. Delayed in identification of invasive fungal infections (IFIs), will lead to delayed treatment and results in high mortality in those populations. The study aimed to assess the frequency of invasive fungal infection in kidney transplant recipients by conventional and molecular methods. This study included 100 kidney transplant recipients (KTR) (75 males, and 25 females), collected from the Centre of Kidney Diseases and Transplantation in the Medical City of Baghdad. Blood samples were collected during the period from June 2018 to April 2019. Twent

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Publication Date
Thu Jan 30 2020
Journal Name
Neuroquantology
Electronic Transfers and (NLO) Properties Predicted by AB Initio Methods with Prove Experimentally
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Hartree-Fock (HF) method relies in the calculations of nonlinear optical properties (NLO) for benzoic acid molecule. Also, another theoretical study is conducted by using the TD-DFT Density Functional Theory through B3LYP/High Base Set 6-311++G (2d,2p) on Gaussian program09. Moreover, an experimental study has been done to obtain the electrons spectrum for benzoic acid with and without ethanol. While the experimental study is done by using UV/VIS. spectrophotometer. Energy gap values of electronic transition between HOMO and LUMO is obtained from theoretical and experimental results. Consequently, the theoretical result for determining the energy gap calculated from EHOMO-LUMO wasvery close to the results of UV / VIS. spectrum. A theoretica

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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
Thu Jun 01 2017
Journal Name
Organic Electronics
Patterning organic transistors by dry-etching: The double layer lithography
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Publication Date
Mon Feb 01 2021
Journal Name
Annals Of Fuzzy Mathematics And Informatics
Topology of cubic bipolar structures and its application on Q-algebra
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In this paper, we define a cubic bipolar subalgebra, $BCK$-ideal and $Q$-ideal of a $Q$-algebra, and obtain some of their properties and give some examples. Also we define a cubic bipolar fuzzy point, cubic bipolar fuzzy topology, cubic bipolar fuzzy base and for each concept obtained some of its properties.

Publication Date
Tue Oct 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
Institutional Structures and the Transformation of the Private Sector in Iraq
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            Requires economic work finding built institutional paint strategies and policies are formulated general economic and clarity in its stated objectives and the involvement of all economic institutions, political and stakeholders to discuss all the issues of economic, financial, monetary and analyzed for the purpose of renewal energies and determine the duties and responsibilities, leaving full freedom to the private sector in the formation of institutions to carry out his duties economic, and that the institutional structures to create the right climate for the implementation of its economic policies, which would facilitate the task of the private sector, and this h

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Publication Date
Wed Jun 01 2022
Journal Name
Baghdad Science Journal
Syntheses, Structures and Biological Activity of Some Schiff Base Metal Complexes
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Four new binuclear Schiff base metal complexes [(MCl2)2L] {M = Fe 1, Co 2, Cu 3, Sn 4, L = N,N’-1,4-Phenylenebis (methanylylidene) bis (ethane-1,2-diamine)} have been synthesized using direct reaction between proligand (L) and the corresponding metal chloride (FeCl2, CoCl2, CuCl2 and SnCl2). The structures of the complexes have been conclusively determined by a set of spectroscopic techniques (FT-IR, 1H-NMR, and mass spectra). Finally, the biological properties of the complexes have been investigated with a comparative approach against different species of bacteria (E. coli G-, Pseudomonas G-, Bacillus G+,

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