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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
Wed Feb 01 2023
Journal Name
Journal Of Medicinal And Chemical Sciences
Highly Thermally Stable and Biologically Active Compounds Prepared To Be Polymer Stabilizers Consisting Of a Schiff Base and Its Complexes Derived From 2-Hydroxynaphthaldehyde
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Antibiotic resistance has been a growing worldwide public health issue. The World Health Organization (WHO) has stated that the search for new antibiotics is slow, while antibiotic resistance is growing. WHO has also declared that antibiotic resistance is one of the top 10 global public health threats facing humanity in the 21st century. Therefore, this review discusses the potential of metal-based drugs as antibacterial agents from the period of the early 2000s to date. The review reveals that a lot of preliminary work has been done to assess these as potential drugs. However, their mode of action is faintly described. Furthermore, a few examples of metal-based drugs assessed for their modes of action are described. These compounds are ide

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Publication Date
Tue Jun 05 2018
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, experimental and theoretical structure of novel Dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-ylkN3] pyridine-kN})metal(II) compounds, metal ¼ Mn, Co and Ni
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The syntheses, characterizations and structures of three novel dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II), [M(L)2Cl2], complexes (metal = Mn, Co and Ni) are presented. In the solid state the molecules are arranged in infinite hydrogen-bonded 3D supramolecular structures, further stabilized by weak intermolecular π…π interactions. The DFT results for all the different spin states and isomers of dichloro(bis{2-[1-phenyl-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) complexes, [M(L1)2Cl2], support experimental measurements, namely that (i) d5 [Mn(L1)2Cl2] is high spin with S = 5/2; (ii) d7 [Co(L1)2Cl2] has a spin state of S = 3/2, (iii) d8 [Ni(L1)2Cl2] has a spin state of S =

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Publication Date
Sun Oct 30 2022
Journal Name
Iraqi Journal Of Science
Electropolymerization of [N-(1, 3-thiazo-2-yl)] maleamic acid and their Nanocomposite with Graphene Oxide as Protective Coating against Corrosion and Antibacterial Action
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     Poly [N-(1, 3-thiazo-2yl)]maleamic acid synthesized from corresponding monomer N-(1, 3-thiazo-2yl)maleamic acid (NTM) by using the process of electrochemical polymerization in aqueous solution at room temperature. The structure of the polymeric layer generated on the surface of (Low Carbon Steel (L.C.S)) (working electrode) was investigated by Fourier Transmission Infrared [FT-IR] and a scanning electron microscope [SEM]. The anticorrosion ability of a polymeric layer on low carbon steel (L.C.S) was investigated using a method of electrochemical polarization at temperatures ranging from (293 to 323) K, in a 3.50 percent NaCl solution. The activation parameters, both kinetic and thermodynamic for the L.C.S corrosion process were

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Publication Date
Tue Jun 30 2020
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Using Artificial Neural Network to Predict Rate of Penetration from Dynamic Elastic Properties in Nasiriya Oil Field
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   The time spent in drilling ahead is usually a significant portion of total well cost. Drilling is an expensive operation including the cost of equipment and material used during the penetration of rock plus crew efforts in order to finish the well without serious problems. Knowing the rate of penetration should help in speculation of the cost and lead to optimize drilling outgoings. Ten wells in the Nasiriya oil field have been selected based on the availability of the data. Dynamic elastic properties of Mishrif formation in the selected wells were determined by using Interactive Petrophysics (IP V3.5) software based on the las files and log record provided. The average rate of penetration and average dynamic elastic propert

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Publication Date
Fri Oct 02 2009
Journal Name
Noise And Health
Expert system to predict effects of noise pollution on operators of power plant using neuro-fuzzy approach
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Ration power plants, to generate power, have become common worldwide. One such one is the steam power plant. In such plants, various moving parts of heavy machines generate a lot of noise. Operators are subjected to high levels of noise. High noise level exposure leads to psychological as well physiological problems; different kinds of ill effects. It results in deteriorated work efficiency, although the exact nature of work performance is still unknown. To predict work efficiency deterioration, neuro-fuzzy tools are being used in research. It has been established that a neuro-fuzzy computing system helps in identification and analysis of fuzzy models. The last decade has seen substantial growth in development of various neuro-fuzzy systems

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Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Engineering
Modified Grid Clustering Technique to Predict Heat Transfer Coefficient in a Duct of Arbitrary Cross Section Area
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A simple straightforward mathematical method has been developed to cluster grid nodes on a boundary segment of an arbitrary geometry that can be fitted by a relevant polynomial. The method of solution is accomplished in two steps. At the first step, the length of the boundary segment is evaluated by using the mean value theorem, then grids are clustered as desired, using relevant linear clustering functions. At the second step, as the coordinates cell nodes have been computed and the incremental distance between each two nodes has been evaluated, the original coordinate of each node is then computed utilizing the same fitted polynomial with the mean value theorem but reversibly.

The method is utilized to predict

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Publication Date
Sun Mar 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Identify the main factors affecting labor productivity within different organizational structures in the Iraqi construction sector
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Abstract<p>The construction sector in Iraq has faced many challenges. One of the major challenges is the lack of productivity of laborers who are working construction sites. Although research studies have been conducted to investigate, explore, and identify factors influencing labor productivity in the Middle-east region, the lack of such research studies to address these challenges in Iraq. This motivates the researcher to explore and identify the key factors affecting labor productivity in construction sites across different organizational structures (Matrix, Projectized, and functional). A survey questionnaire has been conducted using Delphi technique in order to achieve a concrete and reliab</p> ... Show More
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Publication Date
Sun Jun 01 2014
Journal Name
International Journal Of Physics And Research (ijpr)
CALCULATIONS OF MOLTIPOLE MIXING RATIOS FOR GAMMA TRANSITIONS OF Yb POPULATED FROM Yb REACTION USING -RATIO, CONSTANT STATISTICAL TENSOR AND LEAST SQUARES FITTING METHODS
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The - mixing ratios of -transitions from levels in populated in the reactions are calculated in present work using - ratio, constant statisticalTensor and least squares fitting methods The results obtained are in general, in good agreement or consistent, within the associated uncertainties, with these reported in Ref.[9],the discrepancies that occurs are due to inaccuracy existing in the experimental data The results obtained in the present work confirm the –method for mixed transitions better than that for pure transition because this method depends only on the experimental data where the second method depends on the pure or those considered to be pure -transitions, the same results occur in – method

Publication Date
Fri Feb 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of estimations methods of the entropy function to the random coefficients for two models: the general regression and swamy of the panel data
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In this study, we focused on the random coefficient estimation of the general regression and Swamy models of panel data. By using this type of data, the data give a better chance of obtaining a better method and better indicators. Entropy's methods have been used to estimate random coefficients for the general regression and Swamy of the panel data which were presented in two ways: the first represents the maximum dual Entropy and the second is general maximum Entropy in which a comparison between them have been done by using simulation to choose the optimal methods.

The results have been compared by using mean squares error and mean absolute percentage error to different cases in term of correlation valu

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Publication Date
Sun Jul 09 2023
Journal Name
Journal Of Engineering
Corrosion Study of the Injection Equipments in Water in Al-Ahdeb Wells ‐Iraq
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Water injection equipments such as pipelines, which are used in the second recovery of oil in the Al-Ahdeb wells, suffer from the corrosion in water during maintaining vacuum deoxygenated tower that used to decrease concentration of the dissolved oxygen gas in the water from 6.2-9.1 ppm to o.5 ppm. This study involved calculation the corrosion rates of the internal surfaces of the
pipelines either during operation of the vacuum unit or when the tower out of operation. Finally, find the solution by one of the following suggestions. In the first suggestion removal of the dissolved O2 from water is achieved by increasing the dosage of the oxygen scavenger (sodium sulphite). The second suggestion involves removing the dissolved O2 from w

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