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.
This work includes preparing of some new derivatives of 1,2,4-Triazoles and oxazoles from the reaction between 3,5-dimethyl phenol and chloroethyl acetate in the presence of potassium carbonate and dry acetone to obtain the ester ethyl 3,5- dimethyl phenoxy acetate , then converted this ester to Thiosemicarbazone and Semicarbazone. Then ,the Triazoles were prepared from the cyclization of these Thiosemcarbazones and Semicarbazones in alkaline media( potassium hydroxide solution) . The prepared compounds were characterized by spectral methods FT-IR ,1H-NMR and measurement of some of its physical properties and evaluation of the biological activity for some of them.
Abstract:
The models of time series often suffer from the problem of the existence of outliers that accompany the data collection process for many reasons, their existence may have a significant impact on the estimation of the parameters of the studied model. Access to highly efficient estimators is one of the most important stages of statistical analysis, And it is therefore important to choose the appropriate methods to obtain good estimators. The aim of this research is to compare the ordinary estimators and the robust estimators of the estimation of the parameters of
... Show MoreThe 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 1H, 13CNMR (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
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
... Show MoreIn 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
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.
... Show MoreIn 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
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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