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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
Thu Apr 01 2021
Journal Name
Basra Journal Of Science
Organic Field Effect Transistor Based on P3HT with Two Different Gate Dielectrics
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The electrical performance of bottom-gate/top source-drain contact for p-channel organic field-effect transistors (OFETs) using poly(3-hexylthiophene) (P3HT) as an active semiconductor layer with two different gate dielectric materials, Polyvinylpyrrolidone (PVP) and Hafnium oxide (HfO2), is investigated in this work. The output and transfer characteristics were studied for HfO2, PVP and HfO2/PVP as organic gate insulator layer. Both characteristics show a high drain current at the gate dielectric HfO2/PVP equal to -0.0031A and -0.0015A for output and transfer characteristics respectively, this can be attributed to the increasing of the dielectric capacitance. Transcondactance characteristics also studied for the three organic mater

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Publication Date
Sat Dec 17 2022
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn: 2789-3219 )
Organic Synthesis under Solvent-free Condition (Green Chemistry): A Mini Literature Review
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Solvents are important components in the pharmaceutical and chemical industries, and they are increasingly being used in catalytic reactions. Solvents have a significant influence on the kinetics and thermodynamics of reactions, and they can significantly change product selectivity. Solvents can influence product selectivity, conversion rates, and reaction rates. However, solvents have received a lot of attention in the field of green chemistry. This is due to the large amount of solvent that is frequently used in a process or formulation, particularly during the purification steps. However, neither the solvent nor the active ingredient in a formulation is directly responsible for the reaction product's composition. Because these ch

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Publication Date
Fri Apr 26 2024
Journal Name
Mathematical Modelling Of Engineering Problems
Solving Tri-criteria: Total Completion Time, Total Earliness, and Maximum Tardiness Using Exact and Heuristic Methods on Single-Machine Scheduling Problems
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Publication Date
Wed Jul 01 2015
Journal Name
Al–bahith Al–a'alami
Methods of Arab TV Programs Production
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This research investigates the methods of producing Investigative Arabic Television Programs that are able to prove its existence during a short period of time as a form of Television programs on Arab satellite channels growing in number and varied in content. The research aims to present qualitative and quantitative descriptions of the methods used in tackling the topics discussed in the program, and knowing whether they satisfy the conditions and scientific foundations for the research, investigation, analysis, and interpretation. The researcher uses the survey method and uses the tool of content analysis including a set of methodological steps that seek to discover the implied meaning of the research sample represented by the program

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Publication Date
Wed Jun 30 2021
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of Hurst exponent estimation methods
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Through recent years many researchers have developed methods to estimate the self-similarity and long memory parameter that is best known as the Hurst parameter. In this paper, we set a comparison between nine different methods. Most of them use the deviations slope to find an estimate for the Hurst parameter like Rescaled range (R/S), Aggregate Variance (AV), and Absolute moments (AM), and some depend on filtration technique like Discrete Variations (DV), Variance versus level using wavelets (VVL) and Second-order discrete derivative using wavelets (SODDW) were the comparison set by a simulation study to find the most efficient method through MASE. The results of simulation experiments were shown that the performance of the meth

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Publication Date
Sat Jul 01 2017
Journal Name
Global Journal Of Bio-science And Biotechnology
Efficiency of different denture disinfection methods
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Dentures that are not cleaning and maintained properly may prone to contamination by different microbial pathogens that result in several oral conditions. This study was design to compare the antimicrobial effect of different denture cleansers oxalic, tartaric, citric acids and alkaline peroxide with microwave irradiation on the growth of Candida albicans and Staphylococcus aureus respectively. Microwave oven used to disinfect specimens of heat-activated acrylic resin and soft linear. Oxalic, citric, tartaric acids, and alkaline peroxide were also used. Microorganisms that tested were Candida albicans and Staphylococcus aureus separately. Treatment with microwave or tartaric acid could achieve sterilization of both hot cured acrylic resins

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Publication Date
Thu Apr 04 2024
Journal Name
مجلة مركز بابل للدراسات الانسانية
The Rhetorical methods in Hebrew advertisements
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Advertisement is one of the Media most efficient persuasive communicative activities designed to marketing different ideas and products with the aim of influencing consumers' perception of goods and services. The present study sheds light on the most prominent rhetorical devices that constitute the persuasive structure of the Hebrew advertisements published in various media outlet. The study is conducted by means of analyzing the linguistic structure of the advertising texts and according to the analytic and descriptive approach to know the characteristics and the functions of the oratorical devices used in the advertising industry. The research elucidates that most of the advertisements are written in slang language, and this is due to th

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Publication Date
Sat Feb 02 2019
Journal Name
Journal Of The College Of Education For Women
Simplification of new fashion design methods
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Simplification of new fashion design methods

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Publication Date
Tue Jun 01 2021
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of Hurst exponent estimation methods
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Publication Date
Fri Feb 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Bayesian methods to estimate sub - population
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The aim of the research is to estimate the hidden population. Here، the number of drug users in Baghdad was calculated for the male age group (15-60) years old ، based on the Bayesian models. These models are used to treat some of the bias in the Killworth method Accredited in many countries of the world.

Four models were used: random degree، Barrier effects، Transmission bias، the first model being random، an extension of the Killworth model، adding random effects such as variance and uncertainty Through the size of the personal network، and when expanded by adding the fact that the respondents have different tendencies، the mixture of non-random variables with random to produce

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