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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 Jan 01 2020
Journal Name
Aip Conference Proceedings
Corrosion behavior of mild-steel in cooling towers using high salinity solution
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Cooling towers is one of the most important unit in industry, they are used to dispose heat from cooling media used in the integrated units. The choice of the cooling media plays recently an important rule due to fresh-water scarcity. The use of saline as a cooling media become of growing interest, but the corrosion problem has to be taken in consideration. In this study the simultaneous effect of cooling tower operation parameters on the corrosion rate of mild-steel is considered. The role of NaCl content is found to be pronounced more than the working solution temperature and flowrate. The corrosion of mild-steel in these studied factors had shown an interesting result especially with the NaCl% content. Firstly, there was an increase in t

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Publication Date
Sat Mar 01 2008
Journal Name
Al-khwarizmi Engineering Journal
Corrosion of Carbon Steel Pipeline in Flow System of water Sweetening Plant
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The electrochemical behavior of carbon steel in water sweetening station in Libya has been studied in the range of ( 293–333 oC) using weight loss technique. Measurements were carried out over a range of Reynolds number (5000 – 25000).An apparatus was designed for studying the corrosion process in the turbulent regime, which is of industrial significance. It was found that The corrosion rate of carbon steel in water sweetening station is under diffusion control and increases with increasing Reynolds number. On the other hand the variation of corrosion rate with temperature in the range of (293–333 oC) was found to follow Arrhenius equation and the activation energy approximately the same except at low Reynolds

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Publication Date
Mon Aug 01 2022
Journal Name
Journal Of Molecular Liquids
Study to amino acid-based inhibitors as an effective anti-corrosion material
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The inhibitory behavior of L-Cysteine (Cys) and its derivatives towards iron corrosion through density functional theory (DFT) was investigated. The current research study undertakes a rigorous evaluation of global as well as local reactivity descriptors of the Cys in protonated as well as neutral forms and the changes in reactivity after the combination of Cys into di- and tripeptides. The inhibitory effect of di- and tri-peptides increases since, in the molecular structure, the number of reaction centers increase. We computed the adsorption energies (Eads) and low energy complexes with most stability for the adsorption of small peptides and Cys amino acids onto the surfaces of Fe (1 1 1). We found that the adsorption of tri-peptides onto

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Publication Date
Sat Jan 20 2024
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Enhanced Support Vector Machine Methods Using Stochastic Gradient Descent and Its Application to Heart Disease Dataset
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Support Vector Machines (SVMs) are supervised learning models used to examine data sets in order to classify or predict dependent variables. SVM is typically used for classification by determining the best hyperplane between two classes. However, working with huge datasets can lead to a number of problems, including time-consuming and inefficient solutions. This research updates the SVM by employing a stochastic gradient descent method. The new approach, the extended stochastic gradient descent SVM (ESGD-SVM), was tested on two simulation datasets. The proposed method was compared with other classification approaches such as logistic regression, naive model, K Nearest Neighbors and Random Forest. The results show that the ESGD-SVM has a

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Publication Date
Fri Oct 28 2022
Journal Name
Political Sciences Journal
The Difficulties of Teaching Political Science Research Methods: A Comparative Study between Western and Arab Universities
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This research aims to identify the reality of teaching political science research methods curriculum, to observe practices, and differences in teaching and learning between the Arab and Western universities. Moreover, it focuses on the difficulties that face students' acquisition of the course skills. The research uses the course model of some Western and Arab universities as case study.

This research shows that the curriculum do not reach yet the final form as other political science curriculums, and its upcoming changes will reflect the needs of stakeholders. The best method to teach this curriculum is to use applied learning in groups, learning by doing, and finally problem-based learning approach. Using optimal assessment deep

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Publication Date
Fri Dec 30 2022
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Permeability Prediction in One of Iraqi Carbonate Reservoir Using Statistical, Hydraulic Flow Units, and ANN Methods
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   Permeability is an essential parameter in reservoir characterization because it is determined hydrocarbon flow patterns and volume, for this reason, the need for accurate and inexpensive methods for predicting permeability is important. Predictive models of permeability become more attractive as a result.

   A Mishrif reservoir in Iraq's southeast has been chosen, and the study is based on data from four wells that penetrate the Mishrif formation. This study discusses some methods for predicting permeability. The conventional method of developing a link between permeability and porosity is one of the strategies. The second technique uses flow units and a flow zone indicator (FZI) to predict the permeability of a rock mass u

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Publication Date
Tue Oct 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of some robust methods in the presence of problems of multicollinearity and high leverage points
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Abstract

The multiple linear regression model of the important regression models used in the analysis for different fields of science Such as business, economics, medicine and social sciences high in data has undesirable effects on analysis results . The multicollinearity is a major problem in multiple linear regression. In its simplest state, it leads to the departure of the model parameter that is capable of its scientific properties, Also there is an important problem in regression analysis is the presence of high leverage points in the data have undesirable effects on the results of the analysis , In this research , we present some of

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Publication Date
Tue Jun 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Using The Maximum Likelihood And Bayesian Methods To Estimate The Time-Rate Function Of Earthquake Phenomenon
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In this research, we dealt with the study of the Non-Homogeneous Poisson process, which is one of the most important statistical issues that have a role in scientific development as it is related to accidents that occur in reality, which are modeled according to Poisson’s operations, because the occurrence of this accident is related to time, whether with the change of time or its stability. In our research, this clarifies the Non-Homogeneous hemispheric process and the use of one of these models of processes, which is an exponentiated - Weibull model that contains three parameters (α, β, σ) as a function to estimate the time rate of occurrence of earthquakes in Erbil Governorate, as the governorate is adjacent to two countr

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Publication Date
Wed Oct 17 2018
Journal Name
Journal Of Economics And Administrative Sciences
Comparison Between the Methods Estimate Nonparametric and Semiparametric Transfer Function Model in Time Series Using Simulation
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Publication Date
Sat Dec 01 2012
Journal Name
Annals Of Agricultural Sciences
Water use efficiency of potato (Solanum tuberosum L.) under different irrigation methods and potassium fertilizer rates
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