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.
In this work, corrosion parameters were evaluated using potentiodynamic polarization curves. In order to determine corrosion parameters of potential and current density of the interesting metal, carbon steel, environmental conditions of external corrosion of buried carbon steel pipeline in Iraqi soil were prepared in the laboratory using simulated prepared conditions. Solutions of sodium chloride at different concentrations (300, 1100, 1900, 2700, and 3500 ppm) were used. pH of solution were acidic at pH =5, and alkaline at pH = 9. Laboratory conditions were similar to those of Iraqi soil where the pipelines were buried. Temperature was constant at 20 °C. Potentiodynamic polarization curves, of potential vs. log current density, were ob
... Show MoreIn this study we focused on the determination of influence the novel synthesized thiosemicarbazide derivative "2-(2-hydroxy-3-methoxybenzylidene) hydrazinecarbothioamide" (HMHC) influenced the corrosion inhibition of mild steel (MS) in a 1.0 M hydrochloric acid acidic solution.This is in an effort to preserve the metal material by maintaining it from corrosion.The synthesized inhibitor was characterized using elemental analysis, and NMR-spectroscopy. Then the corrosion inhibition capability of (HMHC) was studied on mild steel in an acidic medium by weight loss technique within variables [temperature, inhibitor concentration, and time]. The immersion periods were [1:00, 3:00, 5:00, 10:00, 24:00, and 72:00] hours and the tem
... Show MoreRutting in asphalt mixtures is a very common type of distress. It occurs due to the heavy load applied and slow movement of traffic. Rutting needs to be predicted to avoid major deformation to the pavement. A simple linear viscous method is used in this paper to predict the rutting in asphalt mixtures by using a multi-layer linear computer programme (BISAR). The material properties were derived from the Repeated Load Axial Test (RLAT) and represented by a strain-dependent axial viscosity. The axial viscosity was used in an incremental multi-layer linear viscous analysis to calculate the deformation rate during each increment, and therefore the overall development of rutting. The method has been applied for six mixtures and at different tem
... Show MoreOne of the costliest problems facing the production of hydrocarbons in unconsolidated sandstone reservoirs is the production of sand once hydrocarbon production starts. The sanding start prediction model is very important to decide on sand control in the future, including whether or when sand control should be used. This research developed an easy-to-use Computer program to determine the beginning of sanding sites in the driven area. The model is based on estimating the critical pressure drop that occurs when sand is onset to produced. The outcomes have been drawn as a function of the free sand production with the critical flow rates for reservoir pressure decline. The results show that the pressure drawdown required to
... Show MoreGiven the importance of possessing the digital competence (DC) required by the technological age, whether for teachers or students and even communities and governments, educational institutions in most countries have sought to benefit from modern technologies brought about by the technological revolution in developing learning and teaching and using modern technologies in providing educational services to learners. Since university students will have the doors to work opened in all fields, the research aims to know their level of DC in artificial intelligence (AI) applications and systems utilizing machine learning (ML) techniques. The descriptive approach was used, as the research community consisted of students from the University
... Show MoreIncreasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (
... Show MoreElectronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was em
... Show MoreA novel Schiff base (SB) ligand, abbreviated as HDMPM, resulted from the condensation of 2-amino-4-phenyl-5-methyl thiazole and 4-(diethylamino)salicyaldehyde, and its metal complexes with [Co(II), Cu(II), Ni(II), and Zn(II)] ions in high yield were formed. The physico-chemical techniques such as elemental analysis, molar conductance, IR, 1H and 13C NMR, mass spectroscopy, and electronic absorption studies were utilized to characterize the synthesized compounds. The studied compounds were examined for their possible anticancer activity against a number of human cancerous cell lines, including A549 lung carcinoma, HepG2 liver cancer, HCT116 colorectal cancer, and MCF-7 breast cancer cell lines, with doxorubicin serving as the standard. The s
... Show MoreMixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5-trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion ( ) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional theory (DFT) calcul
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