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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
Wed Sep 09 2020
Journal Name
Frontiers In Plant Science
Red Light Controls Adventitious Root Regeneration by Modulating Hormone Homeostasis in Picea abies Seedlings
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Publication Date
Sun Dec 07 2008
Journal Name
Baghdad Science Journal
Spectrophotometric micro determination of drug promethazine hydrochloride in some pharmaceutical by chelating with Rhodium
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The drug promethazine hydrochloride (PRZH) forms with rhodium (II) a colored chelate (?max = 472 nm) complex at (pH = 2.1) which is extractable with benzyl alcohol as organic solvent. Under the appropriate experimental conditions a calibration plot was set up from which some analytical parameter were derived and deduced by regression. Standard addition procedure was also adopted. It has been estimated that the concentration of the drug PRZH to be 24.89 mg per unit and 24.19 mg per unit for both calibrations. Under optimal conditions, the developed method has been achieved the following characteristics: LDR (30 – 150 µg ml-1 ) PRZH , RSD % ( 0.6 – 2.47 ) , sandell sensitivity( 0.0844 µg. cm -2 ) , LOD ( 1.66 µgml-1 ) , recovery

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Publication Date
Thu Jun 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
Using Genetic Algorithm to Estimate the Parameters of the Gumbel Distribution Function by Simulation
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In this research, the focus was on estimating the parameters on (min- Gumbel distribution), using the maximum likelihood method and the Bayes method. The genetic algorithmmethod was employed in estimating the parameters of the maximum likelihood method as well as  the Bayes method. The comparison was made using the mean error squares (MSE), where the best  estimator  is the one who has the least mean squared error. It was noted that the best estimator was (BLG_GE).

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Publication Date
Mon Aug 01 2022
Journal Name
International Journal Of Modern Physics E
The ground state properties of some exotic nuclei studied by the two-body model
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The ground state properties including the density distributions of the neutrons, protons and matter as well as the corresponding root mean square (rms) radii of proton-rich halo candidates 8B, 12N, 23Al and 27P have been studied by the single particle Bear– Hodgson (BH) wave functions with the two-body model of (core+p). It is found that the rms radii of these proton-rich nuclei are reproduced well by this model and the radial wave functions describe the long tail of the proton and matter density distributions. These results indicate that this model achieves a suitable description of the possible halo structure. The plane wave Born approximation (PWBA) has been used to compute the elastic charge form factors.

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Publication Date
Tue Nov 01 2022
Journal Name
Inorganic Chemistry Communications
Sarin chemical warfare agent detection by Sc-decorated XN nanotubes (X = Al or Ga)
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In order to scrutinize the impact of the decoration of Sc upon the sensing performance of an XN nanotube (X = Al or Ga, and XNNT) in detecting sarin (SN), the density functionals M06-2X, τ-HCTHhyb, and B3LYP were utilized. The interaction of the pristine XNNT with SN was a physical adsorption with the sensing response (SR) of approximately 5.4. Decoration of the Sc metal into the surface of the AlN and GaN led to an increase in the adsorption energy of SN from −3.4 to −18.9, and −3.8 to −20.1 kcal/mol, respectively. Also, there was a significant increase in the corresponding SR to 38.0 and 100.5, the sensitivity of metal decorated XNNT (metal@XNNT) is increased. So, we found that Sc-decorating more increases the sensitivity of GaNN

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Publication Date
Sun Mar 13 2011
Journal Name
Baghdad Science Journal
The Mutagenic Effect of water Extracts of Malva parviflora by Bacterial System (part II )
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This study was carried out in order to determine the toxic, mutagenic and antimutagenic effects for Mallow (Malva parviflora) in comparison to its mutagenic effect of Ultraviolet (UV) because it is consider physical mutagen by using parameters for the extract pri , with , post UV exposure by using bacterial system (G-system). The used system consisted of three isolates G3 Bacillus spp., G12 Arthrobacter spp. and G27 Brevibacterium spp.. The study depended on recording survival fraction (Sx) for studying the effects and induction of Streptomycin and Refampicin resistance mutants as a genetic markers.Water Extract was prepared from fresh and dry mallow leaves, stems, flowers and roots, in optimum concentration equal to (125µg/ml) which is

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Publication Date
Tue Nov 01 2022
Journal Name
Iraqi Journal Of Applied Physics
Highly-Pure Nanostructured Metal Oxide Multilayer Structure Prepared by DC Reactive Magnetron Sputtering Technique
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In this work, metal oxides nanostructures, mainly, copper oxide (CuO), nickel oxide (NiO), titanium dioxide (TiO2), and multilayer structure were synthesized by dc reactive magnetron sputtering technique. The structural purity and nanoparticle size of the prepared nanostructures were determined. The individual metal oxide samples (CuO, NiO and TiO2) showed high structural purity and minimum particle sizes of 34, 44, 61 nm, respectively. As well, the multilayer structure showed high structural purity as no elements or compounds other than the three oxides were founds in the final sample while the minimum particle size was 18 nm. This reduction in nanoparticle size can be considered as an advantage for the dc reactive magnetron sputtering tec

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Publication Date
Sun Feb 24 2019
Journal Name
Iraqi Journal Of Physics
Laser energy effect on the properties of ZnS thin films prepared by PLD technique
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Zinc sulfide (ZnS) thin films were deposited on glass substrates using pulsed laser deposition technique. The laser used is the Q-switched Nd: YAG laser with 1064nm wavelength and 1Hz pulse repetition rate and varying laser energy 700mJ-1000mJ with 25 pulse. The substrate temperature was kept constant at 100°C. The structural, morphological and optical properties of ZnS thin films were characterized with X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscope (AFM) and UV-VIS spectrophotometer.

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Publication Date
Mon Jan 01 2018
Journal Name
Matec Web Of Conferences
Effect of internal curing on performance of self-compacting concrete by using sustainable materials
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This paper is devoted to investigate the effect of internal curing technique on the properties of self-compacting concrete. In this study, self-compacting concrete is produced by using limestone powder as partial replacement by weight of cement with percentage of (5%), sand is partially replaced by volume with saturated fine lightweight aggregate which is thermostone aggregate as internal curing material in three percentages of (5%, 10%, 15%) for self-compacting concrete, and the use of two external curing conditions which are water and air. The experimental work was divided into three parts: in the first part, the workability tests of fresh self-compacting concrete were conducted. The second part included conducting compressive str

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Publication Date
Thu Dec 01 2011
Journal Name
Journal Of Economics And Administrative Sciences
Eliminate harmful side – effects of Controls System by designing Activity – Based Responsibility Accounting model
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This research has come out with that, function-based responsibility accounting system has harmful side – effects preventing it of achieving its controlling objective, that is, goal congruence, which are due to its un integrated measures, its focus on measuring measurable behaviors while neglecting behaviors that are hardly measured, and its dependence on standard operating procedures.

In addition, the system hypotheses and measures are designed to fit previous business environment, not the current environment.

The research has also concluded that the suggestive model, that is, activity-based responsibility accounting is designed to get ride of harmful side – effects of functi

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