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.
Receipt date: 12/28/2020 accepted date: 20/1/2021 Publication date: 12/31/2021
This work is licensed under a Creative Commons Attribution 4.0 International License.
Russia has emerged as a rising and influential power in the international arena, especially with Vladimir Putin's assumption of power and his desire for the rise of Russia and the end of the "unipolarism" represented by the hegemony of the United States of
... Show MoreThe current research aims to reveal the strength of education and the direction of the relationship between the formal thinking and learning methods of Kindergarten department students. To achieve this objective, the researcher developed a scale of formal thinking according to the theory of (Inhelder & Piaget 1958) consisting of (25) items in the form of declarative phrases derived from the analysis of formal thinking skills based on a professional situation that students are expected to interact with in a professional way. The research sample consisted of (100) female students selected randomly who were divided into four groups based on the academic stages, the results revealed that The level of formal thinking of the main sample is
... Show MoreThe Caputo definition of fractional derivatives introduces solution to the difficulties appears in the numerical treatment of differential equations due its consistency in differentiating constant functions. In the same time the memory and hereditary behaviors of the time fractional order derivatives (TFODE) still common in all definitions of fractional derivatives. The use of properties of companion matrices appears in reformulating multilevel schemes as generalized two level schemes is employed with the Gerschgorin disc theorems to prove stability condition. Caputo fractional derivatives with finite difference representations is considered. Moreover the effect of using the inverse operator which tr
The aim of this work is to evaluate the onc-electron expectation values < r > from the radial electronic density funetion D(r) for different wave ?'unctions for the 2s state of Li atom. The wave functions used were published in 1963,174? and 1993 , respectavily. Using " " ' wave function as a Slater determinant has used the positioning technique for the analysis open shell system of Li (Is2 2s) State.
Objective(s): To determine the quality of life for adults with a chronic obstructive pulmonary disease.
Methodology: A descriptive study was carried out on (80) patients with a chronic obstructive pulmonary disease from
December 2008 through October 2009 with special inclusion criteria (adult paƟents from 18 years and above exclude
the patients who suffer complication related of disease and from psychological problems and other chronic illnesses.
The data were analyzed through the application of descriptive data analysis approach and inferential data approach.
Result: The study indicated that the determination of QoL for COPD depended on the level of effect .The grades
according to R.S are: "high" effect of disease in
This paper applies the Modified Adomian Decomposition Method (MADM) for solving Integro-Differential Inequality, this method is one of effective to construct analytic approximate solutions for linear and nonlinear integro-differential inequalities without solving many integrals and transformed or discretization. Several examples are presented, the analytic results show that this method is a promising and powerful for solving these problems.
The present study was conducted with a view to determine whether focal laser therapy result in visual recovery and regression of macular edema in patients with non proliferative diabetic retinopathy and maculopathy ,and whether combined focal and scatter laser therapy in patients with proliferative diabetic retinopathy and maculopathy results in visual recovery ,regression of macular edema and regression of the risk factors. In the present work, a frequency doubled Nd: YAG laser was used for the treatment of diabetic retinopathy. The study evaluates 41 eyes of 33 diabetic patients both with Insulin Dependent Diabetes Mellitus IDDM, (n=16) and Non Insulin Dependent Diabetes Mellitus NIDDM, (n=17) with diabetic retinopathy divided into two
... Show MoreThe constructed building in the urban area is subject to wind characteristics due to the influence of surrounding buildings. The residential complexes currently being built in Iraq represent a case study for the subject of this research. Therefore, the objective of this study is to identify the interference effect because of adjacent buildings effects on the mid-rise building. The speed and pressure of the wind have been numerically simulated as well as wind load has been simulated by using a virtual wind tunnel which is available in Autodesk Robot Structural Analysis, RSA, software. Two identical adjacent buildings have been simulated and many coefficients were included in this study such as the spacing, directionality,
... Show MoreThe Elliptic Curve Cryptography (ECC) algorithm meets the requirements for multimedia encryption since the encipher operation of the ECC algorithm is applied at points only and that offer significant computational advantages. The encoding/decoding operations for converting the text message into points on the curve and vice versa are not always considered a simple process. In this paper, a new mapping method has been investigated for converting the text message into a point on the curve or point to a text message in an efficient and secure manner; it depends on the repeated values in coordinate to establish a lookup table for encoding/ decoding operations. The proposed method for mapping process is&
... Show More