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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
Fri Feb 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
A Novel Invasive Weed Optimization Algorithm (IWO) by Whale Optimization Algorithm(WOA) to solve Large Scale Optimization Problems
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Abstract  

  In this work, two algorithms of Metaheuristic algorithms were hybridized. The first is Invasive Weed Optimization algorithm (IWO) it is a numerical stochastic optimization algorithm and the second is Whale Optimization Algorithm (WOA) it is an algorithm based on the intelligence of swarms and community intelligence. Invasive Weed Optimization Algorithm (IWO) is an algorithm inspired by nature and specifically from the colonizing weeds behavior of weeds, first proposed in 2006 by Mehrabian and Lucas. Due to their strength and adaptability, weeds pose a serious threat to cultivated plants, making them a threat to the cultivation process. The behavior of these weeds has been simulated and used in Invas

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Study the influence of Annealing upon electrical properties of The prepared films ZnSe by Thermal evaporation in Vacuum
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Thin films of ZnSe arc deposited on glass substrates by thermal evaporation in vacuum with different thickness (1000, 2700, 4000) A° temperature (293-373) °K are studies the electrical properties before and after annealing. The result show decrease D.0 conductivity and increasing the activation energy Eat.

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Publication Date
Tue Jan 01 2019
Journal Name
Research Journal Of Pharmacy And Technology
New Mode Semi-Automated Turbidimetric Determination of Mefenamic Acid by Ayah 6SX1-ST-2D Solar cell-CFI Analyser
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Publication Date
Tue Dec 01 2009
Journal Name
Iraqi Journal Of Physics
Study the Effect of the High Voltage on The preparation of Polyvinyl Alcohol/ Tio2 Nano Fiber by Electrospinning
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Abstract:In this research we prepared nanofibers by electrospinning from poly (Vinyl Alcohol) / TiO2. The spectrum of the solution (Emission) was studied at 772 nm. Several process parameter were Investigated as concentration of PVA, the effect of distance from nozzle tip to the grounded collector (gap distance), and final the effect of high voltage. We find the optimum condition to prepare a narrow nanofibers is at concentration of PVA 16gm, the fiber has 20nm diameter.

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Publication Date
Tue Aug 01 2023
Journal Name
Chemical Engineering Research And Design
Improvements in hydrogen evolution through a new design of coupling inexpensive nanocomposite electrocatalysts driven by high-voltage electrolysis
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Publication Date
Wed Jan 01 2020
Journal Name
Journal Of Biotech Research
Bacteriocin Production by Staphylococcus Epidermidis the Normal Flora of Outer Ear: A Potential Probiotic Against Outer Ear Infections
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Publication Date
Wed Dec 28 2016
Journal Name
Environmental Technology
Remediation of groundwater contaminated with the lead–phenol binary system by granular dead anaerobic sludge-permeable reactive barrier
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Publication Date
Wed May 10 2023
Journal Name
Journal Of Engineering
DOUBLE DIFFUSIVE FREE CONVECTION IN A PACKED BED SQUARE ENCLOSURE BY USING LOCAL THERMAL NON-EQUILIBRIUM (LTNE) MODEL
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In the present study, free convection heat and mass transfer of fluid in a square packed bed enclosure is numerically investigated. For the considered geometrical shape, the left vertical wall of enclosure was assumed to be kept at high temperature and concentration while the opposite wall was kept at low temperature and concentration with insulating both the top and bottom walls of enclosure. The Brinkman– Forchheimer extended Darcy model was used to solve the momentum equations, while the energy equations for fluid and solid phases were solved by using the local thermal non-equilibrium (LTNE) model.Computations are performed for a range of the Darcy number from 10-5 to 10-1, the porosity from 0.5 to 0.9, and buoyancy ratio from -15 t

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Publication Date
Fri Oct 04 2013
Journal Name
International Journal Of Scientific Research
therapeutic effect of aqueous extract of vitis vinifera L. againts thyrotoxicosis induced by Levothyroxine sodium in rabbit females
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Publication Date
Fri Jan 25 2019
Journal Name
Journal Of Al-qadisiyah For Computer Science And Mathematics Vol
Predicate the Ability of Extracorporeal Shock Wave Lithotripsy (ESWL) to treat the Kidney Stones by used Combined Classifier
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Extracorporeal Shock Wave Lithotripsy (ESWL) is the most commonplace remedy for kidney stone. Shock waves from outside the body frame are centered at a kidney stone inflicting the stone to fragment. The success of the (ESWL) treatment is based on some variables such as age, sex, stone quantity stone period and so on. Thus, the prediction the success of remedy by this method is so important for professionals to make a decision to continue using (ESWL) or tousing another remedy technique. In this study, a prediction system for (ESWL) treatment by used three techniques of mixing classifiers, which is Product Rule (PR), Neural Network (NN) and the proposed classifier called Nested Combined Classi

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