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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 Oct 25 2018
Journal Name
Al-nahrain Journal Of Science
Synthesis of some New 3-Substituted Heterocyclic Compounds Containing Bridgehead Nitrogen from 2-Amino Pyridine with Study Their Biological Activity
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Publication Date
Mon Aug 01 2016
Journal Name
Enzyme And Microbial Technology
In Search of the E. coli Compounds that Change the Antibiotic Production Pattern of Streptomyces coelicolor During Inter-species Interaction
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Publication Date
Mon Oct 16 2023
Journal Name
Nano And Medical Materials
Preparation and analysis of silver Nanoparticles (Ag Nps) by plant extract techniques of green tea and study optical and structural properties
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Aqueous root extract has been used to examine the green production of silver nanoparticles (AgNPs) by reducing the Ag+ ions in a silver nitrate solution. UV-Vis spectroscopy, X-ray diffraction, field emission scanning electron microscopy, and Fourier transform infrared spectroscopy (FTIR) were used to analyze the produced AgNPs. The AgNPs that were created had a maximum absorbance at 416 nm, were spherical in form, polydispersed in nature, and were 685 nm in size.The AgNPs demonstrated antibacterial efficacy against Escherichia coli and Staphylococcus. The dengue vector Aedes aegypti's second instar larvae were very susceptible to the AgNPs' powerful larvicidal action.

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Publication Date
Tue Jul 18 2023
Journal Name
Research On Chemical Intermediates
Effectual and rapid synthesis of bis(pyrazolyl)methanes and pyrazolopyranopyrimidines catalyzed by nano-[TSPSED][Cl]2 and investigating their biological activity
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This investigation reports application of a mesoporous nanomaterial based on dicationic ionic liquid bonded to amorphous silica, namely nano-N,N,N′,N′-tetramethyl-N-(silican-propyl)-N′-sulfo-ethane-1,2-diaminium chloride (nano-[TSPSED][Cl]2), as an extremely effectual and recoverable catalyst for the generation of bis(pyrazolyl)methanes and pyrazolopyranopyrimidines in solvent-free conditions. In both synthetic protocols, the performance of this catalyst was very useful and general and presented attractive features including short reaction times with high yields, reasonable turnover frequency and turnover number values, easy workup, high performance under mild conditions, recoverability and reusability in 5 consecutive runs without lo

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Publication Date
Fri May 01 2020
Journal Name
Journal Of Engineering
Shrinkage and Strength Behavior of Highly Plastic Clay Improved by Brick Dust
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Highly plastic soils exhibit unfavorited properties upon saturation, which produce different defects in engineering structures. Attempts were made by researchers to proffer solutions to these defects by experimenting in practical ways. This included various materials that could possibly improve the soil engineering properties and reduce environmental hazards. This paper investigates the strength behavior of highly plastic clay stabilized with brick dust. The brick dust contents were 10%, 20%, and 30% by dry weight of soil. A series of linear shrinkage and unconfined compression tests were carried out to study the effect of brick dust on the quantitative amount of shrinkage experienced by highly plastic clay and the undra

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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Photo Degradation of Solochrom Violet Dye by ZnO: Experimental and Theoretical Study
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The present project involves photodegrading the dye solochrom violet under advanced oxidation techniques at (25 oC) temperature and UV light. Zinc Oxide (ZnO) and UV radiation at a wavelength of 580 nm were used to conduct the photocatalytic reaction of the solochrom violet dye. One of the factors looked into was the impact of the starting conditions. pH, the amount of original hydrogen peroxide, and the dye concentration time radiation were used. For hours, the kinetics and percentages of degradation were examined at various intervals. In general, it has been discovered that the photodegradation rates of the dye were greater when H2O2 and ZnO were combined with UV light. The best wavelength to use was determined. Modern oxidation techni

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Publication Date
Sun Aug 25 2019
Journal Name
Journal Of University Of Babylon For Engineering Sciences
Observation of Consolidation and Permeability Parameters of Soil Stabilized By Cutback Asphalt
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For design purposes, it`s necessary to know the compression rate of soil layers which might be happened when it`s subjected to effective stresses. Also, it`s essential to know the rate of flow through soil mass specially for the design of marine structures or earth embankment. These two important behavior could be predicted from the coefficient of consolidation (Cv) and the coefficient of permeability (k). This study shows the effect of cutback asphalt stabilization on Cv and k and other compressibility factors, the investigation was done for silty clay samples, specimens were prepared by mixing the soil with different percentage of asphalt from (0-10)% and subjected to one-dimensional consolidation test of 50mm diameter and 20mm height wer

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Publication Date
Wed Aug 29 2018
Journal Name
Journal Of Engineering
Desalting of RO Waste and Drainage Water by Direct Contact Membrane Distillation
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Direct contact membrane distillation is an effective method for production of fresh water from saline water. In this study two samples were used as feed solutions; the first one was RO waste from Al-Hilla Coca-Cola Factory (TDS= 2382 mg/l) and the other was Haji Ali drainage water (TDS= 4127 mg/l). Polytetrafluoroethylene (PTFE) hydrophobic membrane supported with polypropylene (PP) was used as flat sheet form with plate and frame cell. Results proved that membrane distillation is an effective technique to produce fresh water with high quality from brine with low salinity content. With membrane area of 8x8 cm2, the volume of treated water decreased from 34.97 ml at first half hour to 33.02 ml after 180 min of

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Publication Date
Tue Jun 30 2015
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Preparation and Characterization of Y2O3, Sio2 Doped By Eu2O3 as Luminescent Ink
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   This article includes the preparation of luminescence materials from rare earth (Eu ) ion doping Yttrium Oxide (Y2O3) 70% and SiO2 25% and study the characteristics of phosphors for ultraviolet to visible conversion. The phosphor materials have been synthesized by two steps: Preparing the powder by solid state method using Y2O3, SiO2 and Eu2O3 with doping materials concentration (70%, 25% and 5%) respectively and different calcination temperature (1000, 1200 and 1400 oC).

   The second step is to prepare the colloid solution by dispersing the produced powder in a polyvinyl alcohol solution (4%) .

Powde

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Comparison of HF and HCl Chemical Laser Parameters by using Mathematical Model
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A simplified theoretical comparison of the hydrogen chloride (HCl) and hydrogen fluoride (HF) chemical lasers is presented by using computer program. The program is able to predict quantitative variations of the laser characteristics as a function of rotational and vibrational quantum number. Lasing is assumed to occur in a Fabry-Perot cavity on vibration-rotation transitions between two vibrational levels of hypothetical diatomic molecule. This study include a comprehensive parametric analysis that indicates that the large rotational constant of HF laser in comparison with HCl laser makes it relatively easy to satisfy the partial inversion criterion. The results of this computer program proved their credibility when compared with th

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