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.
Abstract
The human mind knew the philosophy and logic in the ancient times, and the history afterwards, while the semiotics concept appeared in the modern time, and became a new knowledge field like the other knowledge fields. It deals, in its different concepts and references, with the processes that lead to and reveals the meaning through what is hidden in addition to what is disclosed. It is the result of human activity in its pragmatic and cognitive dimensions together. The semiotic token concept became a knowledge key to access all the study, research, and investigation fields, due to its ability of description, explanation, and dismantling. The paper is divided into two sections preceded by a the
... Show MoreInfrastructure, especially wastewater projects, plays an important role in the life of residential communities. Due to the increasing population growth, there is also a significant increase in residential and commercial facilities. This research aims to develop two models for predicting the cost and time of wastewater projects according to independent variables affecting them. These variables have been determined through a questionnaire distributed to 20 projects under construction in Al-Kut City/ Wasit Governorate/Iraq. The researcher used artificial neural network technology to develop the models. The results showed that the coefficient of correlation R between actual and predicted values were 99.4% and 99 %, MAPE was
... Show MoreCyclophosphamide which acts as cytotoxic alkylating agent can induce a renal damage through the toxic metabolites which result from metabolic activation of Cyclophosphamide by cytochrome P-450 inside hepatocyte and develop renal toxicity by direct binding with cellular organelles in the urinary tract cells. Guggulsterone is a sterol derived from plant has ability to bind to farsenoid X receptor, mineral corticosteroid receptor, androgen receptor, glucocorticoid receptor and estrogen receptor.
The main work of this paper is devoted to a new technique of constructing approximated solutions for linear delay differential equations using the basis functions power series functions with the aid of Weighted residual methods (collocations method, Galerkin’s method and least square method).
In this study used three methods such as Williamson-hall, size-strain Plot, and Halder-Wagner to analysis x-ray diffraction lines to determine the crystallite size and the lattice strain of the nickel oxide nanoparticles and then compare the results of these methods with two other methods. The results were calculated for each of these methods to the crystallite size are (0.42554) nm, (1.04462) nm, and (3.60880) nm, and lattice strain are (0.56603), (1.11978), and (0.64606) respectively were compared with the result of Scherrer method (0.29598) nm,(0.34245),and the Modified Scherrer (0.97497). The difference in calculated results Observed for each of these methods in this study.