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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 May 01 2021
Journal Name
Journal Of Physics: Conference Series
Three Weighted Residuals Methods for Solving the Nonlinear Thin Film Flow Problem
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Abstract<p>In this paper, the methods of weighted residuals: Collocation Method (CM), Least Squares Method (LSM) and Galerkin Method (GM) are used to solve the thin film flow (TFF) equation. The weighted residual methods were implemented to get an approximate solution to the TFF equation. The accuracy of the obtained results is checked by calculating the maximum error remainder functions (MER). Moreover, the outcomes were examined in comparison with the 4<sup>th</sup>-order Runge-Kutta method (RK4) and good agreements have been achieved. All the evaluations have been successfully implemented by using the computer system Mathematica®10.</p>
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Publication Date
Wed Apr 15 2020
Journal Name
Al-mustansiriyah Journal Of Science
Adaptation Proposed Methods for Handling Imbalanced Datasets based on Over-Sampling Technique
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Classification of imbalanced data is an important issue. Many algorithms have been developed for classification, such as Back Propagation (BP) neural networks, decision tree, Bayesian networks etc., and have been used repeatedly in many fields. These algorithms speak of the problem of imbalanced data, where there are situations that belong to more classes than others. Imbalanced data result in poor performance and bias to a class without other classes. In this paper, we proposed three techniques based on the Over-Sampling (O.S.) technique for processing imbalanced dataset and redistributing it and converting it into balanced dataset. These techniques are (Improved Synthetic Minority Over-Sampling Technique (Improved SMOTE),  Border

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Publication Date
Fri Feb 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of Some Methods for Estimating the Scheff'e Model of the Mixture
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Because of the experience of the mixture problem of high correlation and the existence of linear MultiCollinearity between the explanatory variables, because of the constraint of the unit and the interactions between them in the model, which increases the existence of links between the explanatory variables and this is illustrated by the variance inflation vector (VIF), L-Pseudo component to reduce the bond between the components of the mixture.

    To estimate the parameters of the mixture model, we used in our research the use of methods that increase bias and reduce variance, such as the Ridge Regression Method and the Least Absolute Shrinkage and Selection Operator (LASSO) method a

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Publication Date
Sun Sep 01 2024
Journal Name
Green Analytical Chemistry
Green methods for determination of paracetamol in drug samples: A comparative study
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Publication Date
Wed Jan 01 2020
Journal Name
Journal Of King Saud University - Science
Three iterative methods for solving second order nonlinear ODEs arising in physics
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Publication Date
Sun May 15 2022
Journal Name
Revistabionatura
Synthesis and characterization of azo liquid crystal compounds based on 5H-Thiazolo [3,4-b][1,3,4] thiadiazole unit
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A calamitic symmetric liquid crystalline consisting of an azo group containing 5H-Thiazolo[3,4-b][1,3,4]thiadiazole moiety compound[III] was synthesized via sequence reactions starting from reaction terephthaldehyde with mercaptoacetic acid and thiosemicarbazide in the presence of concentrated sulfuric acid to synthesized 5,5'-(1,4-phenylene)bis(5Hthiazolo[4,3-b][1,3,4]thiadiazol-2-amine)[I] then the azo compound [II] synthesized by coupling between diazonium salt of the compound [I] with phenol at (0-4) ̊C., after that the compound [III] was synthesized by the reaction of the compound [II] with methyl bromide in alkaline media. The compounds are characterized by melting points, FTIR and 1HNMR spectroscopy. The mesomorphic behavior was stu

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Publication Date
Thu Jan 22 2015
Journal Name
مجلة التربية الاساسية
Synthesis and Characterization of Some New Heterocyclic Compounds Via Unsaturated Ketone with Evaluating of Their biological Activity
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Publication Date
Thu Jun 08 2017
Journal Name
International Journal Of Applied Chemistry
Synthesis and characterization of some New Oxazepine Compounds Containing 1,3,4-Thiadiazole Ring Derived form D-Erythroascorbic Acid
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This search include the synthesis of some new 1,3-oxazepine derivatives have been prepared, starting from reaction of L-ascorbic acid with dry acetone in presence of dry hydrogen chloride afforded the acetal (I). Treatment of the latter with p-nitrobenzoyl chloride in dry pyridine yielded the ester (II) which was dissolved in (65%) acetic acid in absolute ethanol yielded the glycol (III). The reaction of the glycol (III) with sodium periodate in distilled water at room temperature produced the aldehyde (IV). The compound (V) [2-amino-5-mercapato-1,3,4-thiadiazole] was prepared through the reaction of thiosemicarbazide with carbon disulphide (CS2) in entity of anhydrous (Na2CO3) in (abs. ethanol ). Compound (VI) [2-(5-mercapto-1,3,4-thiadiaz

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Publication Date
Mon Jun 01 2020
Journal Name
Journal Of Engineering
Artificial Neural Network (ANN) for Prediction of Viscosity Reduction of Heavy Crude Oil using Different Organic Solvents
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The increase globally fossil fuel consumption as it represents the main source of energy around the world, and the sources of heavy oil more than light, different techniques were used to reduce the viscosity and increase mobility of heavy crude oil. this study focusing on the experimental tests  and modeling with Back Feed Forward Artificial Neural Network (BFF-ANN) of the dilution technique to reduce a  heavy oil viscosity that was collected from the south- Iraq oil fields using organic solvents, organic diluents with different weight percentage  (5, 10 and  20 wt.% )  of  (n-heptane, toluene, and a mixture of  different ratio

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Publication Date
Thu May 25 2023
Journal Name
Results In Chemistry
Synthesis and characterization of (E)-4-(((4-(5-mercapto-1, 3, 4-oxadiazol-2-yl) phenyl) amino) methyl)-2-methoxyphenol as a novel corrosion inhibitor for mild-steel in acidic medium
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Metal corrosion is a destructive process for many industrial operations, including oil well acidizing and acid pickling. Therefore, numerous efforts made by many researchers to control the steel corrosion. In the present work, A (E)-4-(((4-(5-mercapto-1,3,4-oxadiazol-2-yl) phenyl) amino) methyl)-2-methoxyphenol (MOPM) has been synthesized and characterized as a new corrosion inhibitor for mild steel in 0.1 M hydrochloric acid. FTIR and 1 HNMR were used in the diagnosis of MOPM, while electrochemical polarization technique was employed to test the performance of inhibitor at various temperatures and inhibitor concentrations. Electrochemical studies showed that MOPM acts as a mixed-type inhibitor with a maximum inhibition efficiency of

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