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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 Apr 30 2022
Journal Name
Iraqi Journal Of Science
Comparison Different Estimation Methods for the Parameters of Non-Linear Regression
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   Nonlinear regression models are important tools for solving optimization problems. As traditional techniques would fail to reach satisfactory solutions for the parameter estimation problem.  Hence, in this paper, the BAT algorithm  to estimate the parameters of  Nonlinear Regression models is used . The simulation study is considered to investigate the performance of the proposed algorithm with the maximum likelihood (MLE) and Least square (LS) methods. The results show that the Bat algorithm provides accurate estimation and it is satisfactory for the parameter estimation of the nonlinear regression models than MLE and LS methods depend on Mean Square error.

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Publication Date
Mon Aug 26 2019
Journal Name
Iraqi Journal Of Science
Exact Methods for Solving Multi-Objective Problem on Single Machine Scheduling
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     In this paper, one of the Machine Scheduling Problems is studied, which is the problem of scheduling a number of products (n-jobs) on one (single) machine with the multi-criteria objective function. These functions are (completion time, the tardiness, the earliness, and the late work) which formulated as . The branch and bound (BAB) method are used as the main method for solving the problem, where four upper bounds and one lower bound are proposed and a number of dominance rules are considered to reduce the number of branches in the search tree. The genetic algorithm (GA) and the particle swarm optimization (PSO) are used to obtain two of the upper bounds. The computational results are calculated by coding (progr

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Publication Date
Tue Apr 20 2021
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
The Galerkin-Implicit Methods for Solving Nonlinear Hyperbolic Boundary Value Problem
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This paper is concerned with finding the approximation solution (APPS) of a certain type of nonlinear hyperbolic boundary value problem (NOLHYBVP).  The given BVP is written in its discrete (DI) weak form (WEF), and is proved that  it has a unique APPS, which is obtained via the mixed Galerkin finite element method (GFE) with implicit method (MGFEIM) that reduces the problem to solve the Galerkin nonlinear algebraic system  (GNAS).  In this part, the predictor and the corrector technique (PT and CT) are proved convergent and are used to transform the obtained GNAS to  linear (GLAS ), then the GLAS is solved using the Cholesky method (ChMe). The stability and the convergence of the method are studied. The results

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Publication Date
Wed May 17 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Extend Differential Transform Methods for Solving Differential Equations with Multiple Delay
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In this paper, we present an approximate analytical and numerical solutions for the differential equations with multiple delay using the extend differential transform method (DTM). This method is used to solve many linear and non linear problems.

 

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Publication Date
Mon Oct 28 2019
Journal Name
Iraqi Journal Of Science
Re-Evaluation Solution Methods for Kepler's Equation of an Elliptical Orbit
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An evaluation was achieved by designing a matlab program to solve Kepler’s equation of an elliptical orbit for methods (Newton-Raphson, Danby, Halley and Mikkola). This involves calculating the Eccentric anomaly (E) from mean anomaly (M=0°-360°) for each step and for different values of eccentricities (e=0.1, 0.3, 0.5, 0.7 and 0.9). The results of E were demonstrated that Newton’s- Raphson Danby’s, Halley’s can be used for e between (0-1). Mikkola’s method can be used for e between (0-0.6).The term  that added to Danby’s method to obtain the solution of Kepler’s equation is not influence too much on the value of E. The most appropriate initial Gauss value was also determined to

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Publication Date
Thu Jan 16 2020
Journal Name
Periodicals Of Engineering And Natural Sciences
Comparison of some reliability estimation methods for Laplace distribution using simulations
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In this paper, we derived an estimator of reliability function for Laplace distribution with two parameters using Bayes method with square error loss function, Jeffery’s formula and conditional probability random variable of observation. The main objective of this study is to find the efficiency of the derived Bayesian estimator compared to the maximum likelihood of this function and moment method using simulation technique by Monte Carlo method under different Laplace distribution parameters and sample sizes. The consequences have shown that Bayes estimator has been more efficient than the maximum likelihood estimator and moment estimator in all samples sizes

Publication Date
Sat Jun 01 2019
Journal Name
Synthetic Metals
Modeling tunnel currents in organic permeable-base transistors
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Publication Date
Thu Dec 20 2018
Journal Name
Advanced Electronic Materials
Scaling of High‐Performance Organic Permeable Base Transistors
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Organic permeable‐base transistors (OPBTs) show potential for high‐speed, flexible electronics. Scaling laws of OPBTs are discussed and it is shown that OPBT performance can be increased by reducing their effective device area. Comparing the performance of optimized OPBTs with state‐of‐the‐art organic field‐effect transistors (OFETs), it is shown that OPBTs have a higher potential for an increased transit frequency. Not only do OPBTs reach higher transconductance values without the need for sophisticated structuring techniques, but they are also less sensitive to parasitic contact resistances. With the help of a 2D numerical model, the reduced contact resistances of OPBTs are explained by a homogeneous injection of current acros

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
â- structure properties ofZn-Phthalocyanine organic semi-conductor
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The x-ray fluorescence (XRF) of Znpc molecule with (flow of Ar) and Znpc molecule with (grow in N2) showed two peaks at (8.5and 9.5 Kv) referring to orbital transition ) K?-shell & K?-shell) respectively. The study of x-ray diffraction (XRD) where it was observed good growth of the crystal structure as a needle by the sublimation technique with a ?-phase of (monoclinic structure ) . Using Bragg equation the value of the interdistance of the crystalline plane (d-value) were calculated. We noticed good similarity with like once in the American Standards for Testing Material (ASTM) .Powder Diffraction File (PDF) Program was used to ensure the information obtained from (ASTM) . The output of (PDF) was compared with celn program, where the val

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Publication Date
Thu Dec 01 2022
Journal Name
Journal Of Chemical Health Risks
Preparation, Characterization and Antibacterial Activity of some New Oxazolidin-5-one Derivatives Derived from Imine Compounds
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In this research, 5- membered heterocyclic compounds as oxazolidine-5-one J1-J5 derivatives were prepared using primary aromatic amine, aromatic carbonyl compounds and chloroacetic acid. By combining primary aromatic amines and aromatic carbonyl compounds, Schiff's bases were synthesized. Schiff bases are used with the chloroacetic acid compound to prepare oxazolidine-5-one J1-J5 derivatives. The compounds J1-J5 were described using NMR spectroscopy and FT-IR. .The biological efficacy was evaluated according to maximum inhibitory concentrations (MICs) toward Staphyloccoccus aureus and Esherichia coli. The best MIC was 210 μg ml-1 for J4 against the two pathogenic bacteria, while J1, J4, and J1 did not show any inhibitory effect against all

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