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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 Mar 14 2013
Journal Name
Journal Of Kerbala University 11 (3)‏
Effect of chemical fertilization and gibberellic acid on the contentofsomechemical compounds of Nepali and Khudairi cultivars of olive‏
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Publication Date
Fri Mar 01 2019
Journal Name
Al-khwarizmi Engineering Journal
The Effect of Adding Carboxymethyl Cellulose and Zinc Sulfate on the Corrosion Characteristics of the Drilling Fluid
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Drilling solutions can be considered as an intricate mixture comprising of number of chemical additives which aid specific needs such as controlling the rheological properties and reducing corrosion. Inhibitors are substances that are added in small concentrations to corrosive environment to decrease the corrosion. Their applications can be found in drilling equipments. The effect of adding Zinc Sulphate and Carboxymethyl Cellulose to study their influence on the corrosion of carbon steel in Bentonite mud has been evaluated using Weight Loss Technique. This study focuses on determining rheological properties and corrosion characteristics. Results show CMC and ZnSO4 work as inhibitors when added to the Bentonite with inhibition

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Publication Date
Tue May 01 2012
Journal Name
Engineering Analysis With Boundary Elements
Radial integration boundary integral and integro-differential equation methods for two-dimensional heat conduction problems with variable coefficients
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Publication Date
Sat Dec 31 2011
Journal Name
Al-khwarizmi Engineering Journal
Effect of Mixed Corrosion Inhibitors in Cooling Water System
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The effect of mixed corrosion inhibitors in cooling system was evaluated by using carbon steel specimens and weight loss analysis. The carbon steel specimens immersed in mixture of sodium phosphate (Na2 HPO4) used as corrosion inhibitor and sodium glocunate (C6 H11 NaO7) as a scale dispersant at different concentrations (20,40, 60, 80 ppm) and at different temperature (25,50,75 and 100)ºC for (1-5) days. The corrosion inhibitors efficiency was calculated by using uninhibited and inhibited water to give 98.1%. The result of these investigations indicate that the corrosion rate decreases with the increase the corrosion inhibitors concentration at 80 ppm and at 100ºC for 5 days, (i.e,

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Publication Date
Sat Apr 20 2024
Journal Name
Int J Eng Res Technol
Effect of irrigation levels and organic matter on water use efficiency of chilli pepper
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Publication Date
Sun Mar 05 2017
Journal Name
Baghdad Science Journal
Spectrophotometric Determination of Bisacodyl in Pure and Pharmaceutical Preparation via Oxidative Coupling Organic Reaction
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A simple, accurate and sensitive spectrophotometric way is used to determine Bisacodyl in pure and pharmaceutical preparations. The proposed method depends on using 2,4-Dinitrophenylhydrazine as chromogenic reagent . The method was based on the oxidative coupling reaction of Bisacodyl with 2,4-Dinitrophenylhydrazine with Sodium periodate in the presence of sodium hydroxide as alkaline media to form red water soluble dye product , that has a maximum absorption at ?max 522nm . Beer ,s law is obeyed in the concentration of (2.00–20.00) ?g.ml -1 .The molar absorptivity is (6505) L.mol-1.cm-1,a sandall sensitivity of(0.0555) ?g.cm-2), correlation coefficient of (0.9970) , Limitof detection (LOD) (0.0312 ?g.ml-1), limit of Quantitation (LOQ) (

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Publication Date
Fri Jun 25 2021
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization, Thermal and Biological Study of New Organic Compound with Some Metal Complexes
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A new set of metal complexes by the general formula [M(P)2(H2O)2]Cl2 has been prepared through the interaction of the new Ligand [N1, N4-bis(4-methoxyphenyl)succinamide] (P) derived from succinyl chloride with p-anisidine with the transition metal ions [Cu(II), Mn(II), Cd(II), Co(II) and Ni(II)]. Compounds diagnosed by TGA, 1 H, 13CNMR and Mass spectra (for (P)), Fourier-transform infrared and Electronic spectrum, Magnetic measurement, molar conduct, (%M, %C, %H, %N). These measurements indicate that (P) is associated with the metal ion in a bi-dentate fashion by nitrogen atoms (the amide group), and the octahedral composition of these complexes is suggested. Staphylococcus Aureus (+) and Escherichia Coli (–) were studied for the antibact

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Publication Date
Mon Apr 29 2024
Journal Name
Euphrates Journal Of Agricultural Science
Effect foliar of some organic fertilizers on growth and yield of four potato cultivars
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Publication Date
Wed Jan 01 2020
Journal Name
International Journal Of Computing
Twitter Location-Based Data: Evaluating the Methods of Data Collection Provided by Twitter Api
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Twitter data analysis is an emerging field of research that utilizes data collected from Twitter to address many issues such as disaster response, sentiment analysis, and demographic studies. The success of data analysis relies on collecting accurate and representative data of the studied group or phenomena to get the best results. Various twitter analysis applications rely on collecting the locations of the users sending the tweets, but this information is not always available. There are several attempts at estimating location based aspects of a tweet. However, there is a lack of attempts on investigating the data collection methods that are focused on location. In this paper, we investigate the two methods for obtaining location-based dat

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Publication Date
Sun Feb 05 2023
Journal Name
Open Access Macedonian Journal Of Medical Sciences
Past Myocardial Infarctions and Gender Predict the LVEF Regardless of the Status of Coronary Collaterals: An AI-Informed Research
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BACKGROUND: The degree of the development of coronary collaterals is long considered an alternate – that is, a collateral – source of blood supply to an area of the myocardium threatened with vascular ischemia or insufficiency. Hence, the coronary collaterals are beneficial but can also promote harmful (adverse) effects. For instance, the coronary steal effect during the myocardial hyperemia phase and that of restenosis following coronary angioplasty. OBJECTIVES: Our study explores the contribution of coronary collaterals – if any exist – while considering other potential predictors, including demographics and medical history, toward the left ventricular (LV) dysfunction measured through the LV ejection fraction (LVEF). METH

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