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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 Jun 01 2023
Journal Name
Iraqi Journal Of Physics
Design and Analysis of the Hexagonal-Shaped Antenna with Multi-Band Feature for WLAN, WiMAX, and LTE Applications
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Developing and researching antenna designs are analogous to excavating in an undiscovered mine. This paper proposes a multi-band antenna with a new hexagonal ring shape, theoretically designed, developed, and analyzed using a CST before being manufactured. The antenna has undergone six changes to provide the best performance. The results of the surface current distribution and the electric field distribution on the surface of the hexagonal patch were theoretically analyzed and studied. The sequential approach taken to determine the most effective design is logical, and prevents deviation from the work direction. After comparing the six theoretical results, the fifth model proved to be the best for making a prototype. Measured results rep

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Publication Date
Tue Jan 01 2019
Journal Name
Abu Dhabi International Petroleum Exhibition & Conference
Influence of pressure and temperature on CO2-nanofluid interfacial tension: Implication for enhanced oil recovery and carbon geosequestration
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Nanoparticles (NPs) based techniques have shown great promises in all fields of science and industry. Nanofluid-flooding, as a replacement for water-flooding, has been suggested as an applicable application for enhanced oil recovery (EOR). The subsequent presence of these NPs and its potential aggregations in the porous media; however, can dramatically intensify the complexity of subsequent CO2 storage projects in the depleted hydrocarbon reservoir. Typically, CO2 from major emitters is injected into the low-productivity oil reservoir for storage and incremental oil recovery, as the last EOR stage. In this work, An extensive serious of experiments have been conducted using a high-pressure temperature vessel to apply a wide range of CO2-pres

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Publication Date
Tue Jan 01 2019
Journal Name
Revista De Chimie
Synthesis, Characterization and Antibacterial Activity from Mixed Ligand Complexes of 8-Hydroxyquinoline and Tributylphosphine for Some Metal Ions
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Co+2, Ni+2, Cu+2 as well Zn+2 compounds mixed ligand from 8-hydroxyquinoline(8-HQ) also tributylphosphine (PBu3) have been attended at aquatic ethyl alcohol for (1:2:2) (M:8-HQ:PBu3). Produced complexes have been identified by utilizing atomic absorption flame, FT-IR as well UV-Vis spectrum manners also magnetic susceptibility as well as conductivity methods. At addendum antibacterial efficiency from the ligands as well complexes oboist three species about bacteria have been as well examined. Ligands and their complexes show good bacterial efficiencies. Of the gained datum the octahedral geometry was proposed into whole prepared complexes

Publication Date
Tue Apr 01 2025
Journal Name
Materials Today Communications
Engineered Composition and Morphology: Unveiling 2D Bi₂(W₁₋ₓMox)O₆ Nanosheets for Enhanced Optical and Ionizing Protection Applications
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Publication Date
Sat Jun 01 2024
Journal Name
Results In Engineering
Electrochemical preparation and characterization of a new configuration SnO2 anode and its application for treating petroleum refinery wastewater
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Publication Date
Tue Jun 30 2020
Journal Name
Research On Crops
Studies on growth and yield indicators for kohlrabi (Brassica oleracea) plant treated with mineral fertilizers and root enhancers
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Publication Date
Thu Oct 06 2022
Journal Name
Pakistan Journal Of Medical & Health Sciences
Synthesis, Characterization, and Biological Activity of Mixed ligand Complexes from 8-Hydroxyquinoline and new Ligand for β-Enaminone
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The synthesized ligand [4-chloro-5-(N-(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)sulfamoyl)-2-((furan-2-ylmethyl)amino)benzoic acid] (H2L1) was identified utilizing Fourier transform infrared spectroscopy (FT-IR), 1 H, 13 C – NMR, (C.H.N), Mass spectra, UVVis methods based on spectroscopy. To detect mixed ligand complexes, analytical and spectroscopic approaches such as micro-analysis, conductance, UV-Visible, magnetic susceptibility, and FT-IR spectra were utilized. Its mixed ligand complexes [M(L1)(Q)Cl2] [ where M= Co(II), Ni(II) , and Cd(II)] and complexes [Pd(L1)(Q)] and [Pt(L1)(Q)Cl2]; [H2L1] =β-enaminone ligand =L1 and Q= 8-Hydroxyquinoline = L2]. The results showed that the complexes were synthesised utilizing the molar ratio M: L1

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Publication Date
Sat Sep 30 2017
Journal Name
Al-khwarizmi Engineering Journal
Anaerobic Digestion and Codigestion of Chlorella Vulgaris Microalgae Biomass with Wastewater Sludge and Dairy Manure for Biogas Production
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Abstract

 

Anaerobic digestion process of organic materials is biochemical decomposition process done by two types of digestion bacteria in the absence of oxygen resulting in the biogas production, which is produced as a waste product of digestion. The first type of bacteria is known as acidogenic which converts organic waste to fatty acids. The second type of bacteria is called methane creators or methanogenic which transforms the fatty acids to biogas (CH4 and CO2). The considerable amounts of biodegradable constitutes such as carbohydrates, lipids and proteins present in the microalgae biomass make it a suitable substrate for the anaerobic digestion or even c

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Publication Date
Fri Nov 03 2023
Journal Name
Karbala International Journal Of Modern Science
Synthesis and characterization of zirconium oxide nanoparticles using Z. officinale and S. aromaticum plant extracts for antibacterial application
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Publication Date
Sun Dec 01 2019
Journal Name
Plant And Archeaf
EFFECT OF SPRAYING IRON AND ZINC CONCENTRATIONS IN GRAIN AND LEAF CONTENT FOR TWO VARIETIES OF WHEAT CROP
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EFFECT OF SPRAYING IRON AND ZINC CONCENTRATIONS IN GRAIN AND LEAF CONTENT FOR TWO VARIETIES OF WHEAT CROP

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