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.
في هذا البحث، تم تنفيذ الطريقة الحسابية الفعالة (ECM) المستندة إلى متعددة الحدود القياسية الأحادية لحل مشكلة تدفق جيفري-هامل غير الخطية. علاوة على ذلك، تم تطوير واقتراح الطرق الحسابية الفعالة الجديدة في هذه الدراسة من خلال وظائف أساسية مناسبة وهي متعددات الحدود تشيبشيف، بيرنشتاين، ليجندر، هيرمت. يؤدي استخدام الدوال الأساسية إلى تحويل المسألة غير الخطية إلى نظام جبري غير خطي من المعادلات، والذي يتم حله بع
... Show MoreIn this article, we will present a quasi-contraction mapping approach for D iteration, and we will prove that this iteration with modified SP iteration has the same convergence rate. At the other hand, we prove that the D iteration approach for quasi-contraction maps is faster than certain current leading iteration methods such as, Mann and Ishikawa. We are giving a numerical example, too.
In this paper, the effective computational method (ECM) based on the standard monomial polynomial has been implemented to solve the nonlinear Jeffery-Hamel flow problem. Moreover, novel effective computational methods have been developed and suggested in this study by suitable base functions, namely Chebyshev, Bernstein, Legendre, and Hermite polynomials. The utilization of the base functions converts the nonlinear problem to a nonlinear algebraic system of equations, which is then resolved using the Mathematica®12 program. The development of effective computational methods (D-ECM) has been applied to solve the nonlinear Jeffery-Hamel flow problem, then a comparison between the methods has been shown. Furthermore, the maximum
... Show MoreThe clutch system is essential for gently transmitting power from the engine to the gearbox, in addition to other tasks such as absorbing vibration, inertia reducing, and working as a protector against the overload for the motor and the components of power transmission. A new approach is developed for this research paper, to find a dry clutch system’s optimal design and operational parameters to improve performance and thermal behavior. Three design factors were selected to design the numerical tests based on the Taguchi method which are the friction material, the applied pressure function, and the dimensionless radius ratio R. A three-dimensional finite element model was developed, and the numerical cases were designed using the Taguchi
... Show MoreIn this research, a new 1, 3, 4-Thiadiazole derivatives have been synthesized by many heterocyclic reactions. Starting from (2, 5 – dimercapto -1, 3, 4-Thiadiazole) a variety of derivatives have been synthesis. Compound (1) was synthesized by the reaction of hydrazine hydrate with carbon disulphide in absolute ethanol. The compound (1) was reacted with 1, 2-dibromoethane in presence of alkali ethanol to give the compound (2). The compound (3) was formed from the reaction of compound (2) with hydrazine hydrate. Schiff base (4) was obtained by reacting of compound (3) with the compound (p-hydroxybenzaldehyde) in absolute ethanol. A variety of phenolic Schiff base (Methylolic, Etheric, and Epoxy) derivatives have been synthesized. Methylol
... Show MoreThis study proposed using color components as artificial intelligence (AI) input to predict milk moisture and fat contents. In this sense, an adaptive neuro‐fuzzy inference system (ANFIS) was applied to milk processed by moderate electrical field‐based non‐thermal (NP) and conventional pasteurization (CP). The differences between predicted and experimental data were not significant (
A new set of metal complexes by the general formula [M(P)2(H2O)2]Cl2 has been prepared through the interaction of the new Ligand [N1, N4-bis(4-methoxyphenyl)succinamide] (P) derived from succinyl chloride with p-anisidine with the transition metal ions [Cu(II), Mn(II), Cd(II), Co(II) and Ni(II)]. Compounds diagnosed by TGA, 1 H, 13CNMR and Mass spectra (for (P)), Fourier-transform infrared and Electronic spectrum, Magnetic measurement, molar conduct, (%M, %C, %H, %N). These measurements indicate that (P) is associated with the metal ion in a bi-dentate fashion by nitrogen atoms (the amide group), and the octahedral composition of these complexes is suggested. Staphylococcus Aureus (+) and Escherichia Coli (–) were studied for the antibact
... Show MoreA simple, accurate and sensitive spectrophotometric way is used to determine Bisacodyl in pure and pharmaceutical preparations. The proposed method depends on using 2,4-Dinitrophenylhydrazine as chromogenic reagent . The method was based on the oxidative coupling reaction of Bisacodyl with 2,4-Dinitrophenylhydrazine with Sodium periodate in the presence of sodium hydroxide as alkaline media to form red water soluble dye product , that has a maximum absorption at ?max 522nm . Beer ,s law is obeyed in the concentration of (2.00–20.00) ?g.ml -1 .The molar absorptivity is (6505) L.mol-1.cm-1,a sandall sensitivity of(0.0555) ?g.cm-2), correlation coefficient of (0.9970) , Limitof detection (LOD) (0.0312 ?g.ml-1), limit of Quantitation (LOQ) (
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