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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
Wed May 13 2020
Journal Name
Nonlinear Engineering
Two meshless methods for solving nonlinear ordinary differential equations in engineering and applied sciences
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Abstract<p>In this paper, two meshless methods have been introduced to solve some nonlinear problems arising in engineering and applied sciences. These two methods include the operational matrix Bernstein polynomials and the operational matrix with Chebyshev polynomials. They provide an approximate solution by converting the nonlinear differential equation into a system of nonlinear algebraic equations, which is solved by using <italic>Mathematica</italic>® 10. Four applications, which are the well-known nonlinear problems: the magnetohydrodynamic squeezing fluid, the Jeffery-Hamel flow, the straight fin problem and the Falkner-Skan equation are presented and solved using the proposed methods. To ill</p> ... Show More
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Publication Date
Wed May 13 2020
Journal Name
Nonlinear Engineering
Two meshless methods for solving nonlinear ordinary differential equations in engineering and applied sciences
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Abstract<p>In this paper, two meshless methods have been introduced to solve some nonlinear problems arising in engineering and applied sciences. These two methods include the operational matrix Bernstein polynomials and the operational matrix with Chebyshev polynomials. They provide an approximate solution by converting the nonlinear differential equation into a system of nonlinear algebraic equations, which is solved by using <italic>Mathematica</italic>® 10. Four applications, which are the well-known nonlinear problems: the magnetohydrodynamic squeezing fluid, the Jeffery-Hamel flow, the straight fin problem and the Falkner-Skan equation are presented and solved using the proposed methods. To ill</p> ... Show More
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Publication Date
Wed Aug 30 2023
Journal Name
Iraqi Journal Of Science
Computational methods for solving nonlinear ordinary differential equations arising in engineering and applied sciences
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In this paper, the computational method (CM) based on the standard polynomials has been implemented to solve some nonlinear differential equations arising in engineering and applied sciences. Moreover, novel computational methods have been developed in this study by orthogonal base functions, namely Hermite, Legendre, and Bernstein polynomials. The nonlinear problem is successfully converted into a nonlinear algebraic system of equations, which are then solved by Mathematica®12. The developed computational methods (D-CMs) have been applied to solve three applications involving well-known nonlinear problems: the Darcy-Brinkman-Forchheimer equation, the Blasius equation, and the Falkner-Skan equation, and a comparison between the met

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Publication Date
Sun Nov 01 2020
Journal Name
Journal Of Physics: Conference Series
Synthesis, Characterization, Antibacterial study and Efficiency of Inhibition of New di-β-enaminone Ligand and its Complexes
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Abstract<p>The new ligand [3,3’-(1,2-phenylenebis(azanediyl))bis(5,5-dimethylcyclohex-2-en-1-one)] (L) derived from 5,5-Dimethylcyclohexane-1,3-dione with 1,2-phenylenediamine was used to prepare a new chain of metal complexes of Mn(ii), Co(ii), Ni(ii), Cu(ii), Cd(ii) and Zn(ii) by inclusive formula [M(L)]Cl2. Characterized compounds on the basis of <sup>1</sup>H, <sup>13</sup>CNMR (for ligand (L)), FT-IR and U.V spectrum, melting point, molar conduct, %C, %H and %N, the percentage of the metal in complexes %M, Magnetic susceptibility, thermal studies (TGA), while its corrosion inhibition for (plain steel) in tap water is studied by weight loss. These measurements proved th</p> ... Show More
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Publication Date
Thu Sep 01 2022
Journal Name
Iraqi Journal Of Physics
Development and Assessment of Feed Forward Back Propagation Neural Network Models to Predict Sunshine Duration
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         The duration of sunshine is one of the important indicators and one of the variables for measuring the amount of solar radiation collected in a particular area. Duration of solar brightness has been used to study atmospheric energy balance, sustainable development, ecosystem evolution and climate change. Predicting the average values of sunshine duration (SD) for Duhok city, Iraq on a daily basis using the approach of artificial neural network (ANN) is the focus of this paper. Many different ANN models with different input variables were used in the prediction processes. The daily average of the month, average temperature, maximum temperature, minimum temperature, relative humidity, wind direction, cloud level and atmosp

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Publication Date
Mon Sep 01 2025
Journal Name
Journal Of Engineering
Petrophysical Evaluation by Integrating AI and HFU Methods. A Case Study of the Mishrif Reservoir in Southern Iraq
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Reservoir quality assessment is important for detecting hydrocarbon-bearing zones and guiding future enhancement strategies. This study presents a detailed petrophysical evaluation of the Mishrif Formation in the Buzurgan Oilfield, which was selected due to its strategic value through its significant remaining reserves which making it an ideal candidate for advanced evaluation techniques. This study aims for shale content, porosity, permeability, water saturation, net to gross, and lithology determination. Well log and core data were used together to establish accurate property estimations. Permeability prediction through conventional methods, like core permeability-porosity correlations, was highly dispersive due to the heterogenei

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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
Theoretical and Experimental Study of Corrosion Behavior of Carbon Steel Surface in 3.5% NaCl and 0.5 M HCl with Different Concentrations of Quinolin-2-One Derivative
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namely 7-Ethyl-4-methyl-1-[(4-nitro-benzylidene)-amino]-1H-quinolin-2-one (EMNQ2O). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G/ 2d, 2p level was carried out to calculate the geometrical structure, physical properties and chemical inhibition chemical parameters, with the local reactivity in order to predict both the reactive centers and to know the possible sites of nucleophilic and electrophilic attacks, in vacuum and two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in (3.5% NaCl)

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Publication Date
Fri May 05 2023
Journal Name
Mathematica Montisnigri
CUBIC INTUITIONISTIC STRUCTURES OF A SEMIGROUP IN KU-ALGEBRA
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An intuitionistic fuzzy set was exhibited by Atanassov in 1986 as a generalization of the fuzzy set. So, we introduce cubic intuitionistic structures on a KU-semigroup as a generalization of the fuzzy set of a KU-semigroup. A cubic intuitionistic k-ideal and some related properties are introduced. Also, a few characterizations of a cubic intuitionistic k-ideal are discussed and new cubic intuitionistic fuzzy sets in a KU-semigroup are defined.

Publication Date
Sun Feb 10 2019
Journal Name
Journal Of The College Of Education For Women
Narrative Structures in Abu AL– Hassan AL- Shushtary Poetry
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The Al-Shishtary is considered one of the well-known Andalus poets. His poetry represents a flood of kind emotions, springs from the sincere sources of Divine Love, and this is what we felt in his life and his literary prestige. He was a poet who was familiar withthe art of his timeknowsthe oldand popularintellectual assets ofIslamicSciencesof Sharee'a. This wide culture, which he had, is available to him through his many travels between the coasts of Syria, Egypt and others ... to become Imam of the religion way known as(Al-Shishtariyah)resonatedin the hearts ofthe general publicespecially the poor people. This showshis smoothand influential styleand his humanitarian andsimple words which resonate in the hearts of his followers, therefo

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Publication Date
Mon Feb 01 2016
Journal Name
International Journal Of Applied Mathematics & Statistical Sciences
Topological Structures Using Mixed Degree Systems in Graph Theory
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This paper is concerned with introducing and studying the M-space by using the mixed degree systems which are the core concept in this paper. The necessary and sufficient condition for the equivalence of two reflexive M-spaces is super imposed. In addition, the m-derived graphs, m-open graphs, m-closed graphs, m-interior operators, m-closure operators and M-subspace are introduced. From an M-space, a unique supratopological space is introduced. Furthermore, the m-continuous (m-open and m-closed) functions are defined and the fundamental theorem of the m-continuity is provided. Finally, the m-homeomorphism is defined and some of its properties are investigated.

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