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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
Sun Nov 01 2020
Journal Name
Applied Surface Science
Sol-gel derived ITO-based bi-layer and tri-layer thin film coatings for organic solar cells applications
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Publication Date
Mon Oct 01 2018
Journal Name
Journal Of Petroleum Science And Engineering
Operation of a MEG pilot regeneration system for organic acid and alkalinity removal during MDEA to FFCI switchover
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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Corrosion, Passivity and Pitting of Inconel (600) in Sulphuric Acid
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A potentiostatic study of the behaviour of Inconel (600) in molar sulphuric acid has been carried out over the temperature range 293-313 K. Values have been established for the potentials and current densities of the corrosion, active-passive transition, passivity and transpassive states. For corrosion, the current density (ic) and potential (Ec) have been determined from well-defined Tafel lines. The potential and current density prior to the commencement of passivity have been obtained corresponding respectively to the critical potential (Ecr( and to the current density (icr) for the active-passive transition state. The passive range was defined by the respective potentials and current densities for passive film formation and dissolutio

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Publication Date
Wed Jan 01 2020
Journal Name
Dar Amjad For Publishing And Distribution, The Hashemite Kingdom Of Jordan
Statistical methods for calculating the validity and reliability of tests and measures using IBM SPSS Statistics Version24
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لقد كان حرص المؤلف على إصدار هذا الكتاب نابعا ً من قناعة تامة بأن مجال التقويم والقياس بحاجة إلى كتاب علمي حديث يتناول عرض أدوات الاختبار والقياس والمتمثلة بالصدق والثبات ويتسم بالوضوح في التعبير عن المفاهيم والمصطلحات والأنواع لكل منها ليكون وسيلة مبسطة بأيدي الأساتذة والباحثين وطلبتي الدراسات العليا الماجستير والدكتوراه لإستخراج صدق وثبات الاختبارات والمقاييس بطرق إحصائية متقدمة من خلال إستخدام البرنا

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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
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 Feb 22 2023
Journal Name
Iraqi Journal Of Science
Spectrophotometric Kinetic Methods for the Determination of Paracetamol in Pure Form and Pharmaceutical Preparations
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Simple and sensitive kinetic methods are developed for the determination of Paracetamol in pure form and in pharmaceutical preparations. The methods are based on direct reaction (oxidative-coupling reaction) of Paracetamol with o-cresol in the presence of sodium periodate in alkaline medium, to form an intense blue-water-soluble dye that is stable at room temperature, and was followed spectrophotometriclly at λmax= 612 nm. The reaction was studied kinetically by Initial rate and fixed time (at 25 minutes) methods, and the optimization of conditions were fixed. The calibration graphs for drug determination were linear in the concentration ranges (1-7 μg.ml-1) for the initial rate and (1-10 μg.ml-1) for the fixed time methods at 25 min.

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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
Sat Jan 01 2022
Journal Name
Geotechnical Engineering And Sustainable Construction
Stability and Seismic Performance of Tall Steel Structures with Hybrid Energy Absorbers Including P-Delta Effect
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