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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
Sun Jun 26 2022
Journal Name
International Journal Of Corrosion And Scale Inhibition
Synthesis of polysulfanilamide by electro polymerization and its corrosion protective properties on 316L stainless steel in 0.2 M HCl
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The electrochemical polymerization of the monomer sulfanilamide (SAM) in an aqueous solution at room temperature produces polysulfanilamide (PSAM). The Fourier Transform Infrared spectroscopy (FTIR) was used to investigate the properties of the prepared polymer layer that generated on the stainless steel (St.S) surface (working electrode) and Atomic Force Microscope (AFM) was used to characterize the morphology, topology, and detailed surface structure of polymer layer that generated on the surface. The corrosion behavior of uncoated and coated St.S were evaluated by using the electrochemical polarization method in a 0.2 M HCl solution and a temperature range of 293–323 K, the anticorrosion action of the polymer coating on stainless steel

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Publication Date
Sat Dec 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Compare Estimate Methods of Parameter to Scheffʼe Mixture Model By Using Generalized Inverse and The Stepwise Regression procedure for Treatment Multicollinearity Problem
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Mixture experiments are response variables based on the proportions of component for this mixture. In our research we will compare the scheffʼe model with the kronecker model for the mixture experiments, especially when the experimental area is restricted.

     Because of the experience of the mixture of high correlation problem and the problem of multicollinearity between the explanatory variables, which has an effect on the calculation of the Fisher information matrix of the regression model.

     to estimate the parameters of the mixture model, we used the (generalized inverse ) And the Stepwise Regression procedure

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Publication Date
Thu Aug 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Some Estimation methods for the two models SPSEM and SPSAR for spatially dependent data
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ABSTRUCT

In This Paper, some semi- parametric spatial models were estimated, these models are, the semi – parametric spatial error model (SPSEM), which suffer from the problem of spatial errors dependence, and the semi – parametric spatial auto regressive model (SPSAR). Where the method of maximum likelihood was used in estimating the parameter of spatial error          ( λ ) in the model (SPSEM), estimated  the parameter of spatial dependence ( ρ ) in the model ( SPSAR ), and using the non-parametric method in estimating the smoothing function m(x) for these two models, these non-parametric methods are; the local linear estimator (LLE) which require finding the smoo

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Publication Date
Tue Jan 01 2019
Journal Name
Open Access Journal Of Chemistry
Gas Storage and Separation in Metal Organic Frameworks
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Publication Date
Tue Jan 01 2019
Journal Name
Open Access Journal Of Chemistry
Gas Storage and Separation in Metal Organic Frameworks
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Publication Date
Wed Apr 10 2024
Journal Name
Euphrates Journal Of Agriculture Science
Effect of irrigation levels and organic matter on quality chracteristics of chilli pepper under organic farming system
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Publication Date
Mon Dec 23 2019
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Inhibition of NF-kB Pathway by Gggulsterone in the Protective Effects of Cyclophosphamide-Induced Renal Toxicity
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Cyclophosphamide which acts as cytotoxic alkylating agent can induce a renal damage through the toxic metabolites which result from metabolic activation of Cyclophosphamide by cytochrome P-450 inside hepatocyte and develop renal toxicity by direct binding with cellular organelles in the urinary tract cells. Guggulsterone is a sterol derived from plant has ability to bind to farsenoid X receptor, mineral corticosteroid receptor, androgen receptor, glucocorticoid receptor and estrogen receptor.

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Publication Date
Sat Sep 23 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Inhibition of Mico.nazole --resistant mutants o'f Candida al:J,lcalts; by aqueous extract of Matric aria chamomile
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fhe  .rudy has shad a light on the abi_ lity Qf  aq,ueous. extract of

Mairlr:aria chamomile ibr eliminating growth of miconazole. .resistant

muta.nt of Candida   albk·afzy. whi-ch  i:,solated  from . human. ruiil and vagina ;Tfl- inimJ.tJTI  inhibition  cohc!:lhtra_tion  (MIC) is l6 Jrl'g/n: l. Spon-taneous tesistant  .mutatiqns-.fot mic-onazole were also is:ola ed by using sp 1-f.g/ml of rni:comlzoJeThis   ::onc ntrf}:ti:o:n  is five times more than   the  MIC .Different c<:n'lcentnrtlo·ns.  of  aqu pus   e trac.t   of Mchr:ztno}Jiile'Â

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Publication Date
Sat Jun 30 2012
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Phenyl Thiourea as Corrosion Inhibitor for Mild Steel in Strong Hydrochloric Acid
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The inhibitive action of Phenyl Thiourea (PTU) on the corrosion of mild steel in strong Hydrochloric acid, HCl, has been investigated by weight loss and potentiostatic polarization. The effect of PTU concentration, HCl concentration, and temperature on corrosion rate of mild steel were verified using 2 levels factorial design and surface response analysis through weight loss approach, while the electrochemical measurements were used to study the behavior of mild steel in 5-7N HCl at temperatures 30, 40 and 50 °C, in absence and presence of PTU. It was verified that all variables and their interaction were statistically significant. The adsorption of (PTU) is found to obey the Langmuir adsorption isotherm. The effect of temperature on th

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Publication Date
Thu Dec 01 2011
Journal Name
Journal Of Engineering
ESTIMATION THE 7 AND 28- DAY NORMAL COMPRESSIVE STRENGTH BY ACCELERATED TEST METHODS IN CONCRETE
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Curing of concrete is the maintenance of a satisfactory moisture content and temperature for a
period of time immediately following placing so the desired properties are developed. Accelerated
curing is advantages where early strength gain in concrete is important. The expose of concrete
specimens to the accelerated curing conditions which permit the specimens to develop a significant
portion of their ultimate strength within a period of time (1-2 days), depends on the method of the
curing cycle.Three accelerated curing test methods are adopted in this study. These are warm water,
autogenous and proposed test methods. The results of this study has shown good correlation
between the accelerated strength especially for

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