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 study was conducted in a lath house, Dept of Hort. and Landscape, College of Agricultural Engineering Sciences, Univ. During the 2021 growing season, Baghdad will investigate the influence of organic and Biological fertilizers on three Citrus rootstocks' growth and leaf mineral content. The first factor is the addition of liquid organic fertilizers Vit-Org (O) at three levels without addition (O0), soil addition at 10 ml.L-1 (O10) and soil addition at 20 ml.L-1 (O20). The second factor is the addition of nitrogen-fixing bacteria without addition (N1), add 30 ml.Transplant-1 of Azotobacter chroococcum (N2) and add 30 ml.Transplant-1 of Azospirillum brasilemse (N3). The third factor is three citrus rootstocks: sour orange (R1), R
... Show MoreWeibull distribution is considered as one of the most widely distribution applied in real life, Its similar to normal distribution in the way of applications, it's also considered as one of the distributions that can applied in many fields such as industrial engineering to represent replaced and manufacturing time ,weather forecasting, and other scientific uses in reliability studies and survival function in medical and communication engineering fields.
In this paper, The scale parameter has been estimated for weibull distribution using Bayesian method based on Jeffery prior information as a first method , then enhanced by improving Jeffery prior information and then used as a se
... Show MoreIdentifying phenolic compounds in some genera belonging in the Amaranthaceae family by HPLC technique
Discotic liquid crystal compounds were synthesized and characterized. Liquid crystalline texture of these compounds was investigated by polarized optical microscopy (POM). The Hartree-Fock approximation (HF) was used to calculate theoretical molecular parameters for synthesized compounds such as optimization, hardness, EHOMO, ELUMO, and energy gap using the Gaussian 09W program.
A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namely 7-Ethyl-4-methyl-1-[(4-nitro-benzylidene)-amino]-1H-quinolin-2-one (EMNQ2O). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G/ 2d, 2p level was carried out to calculate the geometrical structure, physical properties and chemical inhibition chemical parameters, with the local reactivity in order to predict both the reactive centers and to know the possible sites of nucleophilic and electrophilic attacks, in vacuum and two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in (3.5% NaCl)
... Show MoreThe condition of Islam and Muslims and what their political, social, cultural and educational status, and even religious and faith status, has led to whoever feels his belonging to this great religion and that middle nation, to try as much as he can to fix what has been corrupted as much as he can, and perhaps in diagnosing illness and illness as It was said half the way to treatment, and from this standpoint I liked to occupy thought, work consideration and harness part of the youth’s life in order to reach what contributes to reforming the situation and the safety of generations, and this is only in seeking knowledge and learning it by following the guidance of the Messenger (r) and his companions ( y) Therefore, the subject of my re
... Show MoreIn this research, an experimental study was conducted to high light the impact of the exterior shape of a cylindrical body on the forced and free convection heat transfer coefficients when the body is hold in the entrance of an air duct. The impact of changing the body location within the air duct and the air speed are also demonstrated. The cylinders were manufactured with circular, triangular and square sections of copper for its high thermal conductivity with appropriate dimensions, while maintaining the surface area of all shapes to be the same. Each cylinder was heated to a certain temperature and put inside the duct at certain locations. The temperature of the cylinder was then monitored. The heat transfer coefficient were then cal
... Show MoreThe contemporary development applications on scientific areas of acyclic and cyclic Schiff bases and their complexes.