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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 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
Mon Jan 02 2012
Journal Name
Karbala Journal Of Medicine
Open Tibial Shaft Fractures Treated By Primary External Fixation And Bone Graft
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Eprospective study undertaken between January 2007 and January 2011, 58 consecutive cases with compound tibial shaft fractures. All fractures were stabilized by external fixator device AO/ASIF type after failed the manipulation under anesthesia (MUA) to restore the osseous alignment. In 32 patients cancellous bone graft were used from the upper part of the tibia to enhance healing process, all these patients were followed for an average of 8–12 months. Our findings showed that stabilization of the fracture shaft tibia by external fixation with cancellous bone graft had significantly better result, than external fixation alone. We conclude that unilateral, uniplanar external fixation with early bone grafting from upper part of the tibia is

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Publication Date
Tue Nov 17 2020
Journal Name
Journal Of Physics: Conference Series
A trial treatment of Hydatidosis in white mice by Immunization and Chemicals
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The present study was conducted as atrial to treat secondary hydatidosis in white mice of species Mus musculus. (Balb/c strain), experimentally infected with secondary hydatid cysts of sheep origin. The immunization process was carried by using CF/PS antigen which consist hydatid cyst fluid (CF) antigen, and protoscolices (PS) antigen mixed together and by using two concentrations 7.5, 15 mg/ml. Then derivatives of Benzimidazole, Mebendazole (M) and drugs Albendazole (A) were used 10 and 40 μm/gm body weight respectively. The mixture of drugs was used one week after challenged dose. Criteria taken into consideration to define the activity of the immunization and chemotherapy in this study were reduction in the numeral of cysts, the coeffic

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Publication Date
Sat Oct 01 2011
Journal Name
Iraqi Journal Of Physics
The Structure and Electrical Properties of Porous Silicon Prepared by Electrochemical Etching
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Porous silicon was prepared by using electrochemical etching process. The structure, electrical, and photoelectrical properties had been performed. Scanning Electron Microscope (SEM) observations of porous silicon layers were obtained before and after rapid thermal oxidation process. The rapid thermal oxidation process did not modify the morphology of porous layers. The unique observation was the pore size decreased after oxidation; pore number and shape were conserved. The wall size which separated between pore was increased after oxidation and that effected on charge transport mechanism of PS

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Comparative Bioequivalence Studies of doxysam and doxycycline (Pfizer) by reversed phase HPLC.
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Isocratic high performance liquid chromatography on reversed phase a (150x 4.6 mm I.D), 5 ?m ?-Bondapak RP-8 column (with acidic mobile phase allow the separation of doxcycycline hydrochloride with low detection limit of 0.2 µg/ml detected by UV set at 226 nm. The method was validated for Doxycycline between 0.156- to 5 µg/ml. The concentration of doxycycline was assessed in two single dose randomized crossover studies with intervals of one week between two period. In sera of 20 adults healthy male volunteers with average age of (42 + 10) year, body weight 48-85 kg, body height of (160-185cm) after a single dose of doxycycline hydrochoride 100 mg in form of capsules were orally administrated for both formulations. The blood sa

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Publication Date
Wed Dec 30 2009
Journal Name
Iraqi Journal Of Physics
Preparation and characterization of nanostructure high efficient CdS/Si hetrojunction by CBD
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In this paper, CdS/Si hetrojunction solar cell has been made by
Chemical Bath Deposition (CBD) of CdS thin film on to
monocrystalline silicon substrate. XRD measurements approved that
CdS film is changing the structure of CdS films from mixed
hexagonal and cubic phase to the hexagonal phase with [101]
predominant orientation. I-V characterization of the hetrojunction
shows good rectification, with high spectral responsivity of 0.41
A/W, quantum efficiency 90%,and specific detectivity 2.9*1014
cmHz1/2W -1 .

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Publication Date
Sun Apr 23 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Structural and Electrical Properties of InSb Films Prepared By Flash Evaporation Technique
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 Indium antimony (InSb) alloy were prepared successfully. The InSb films were prepared by flash thermal evaporation technique on glass and Si p-type substrate at various substrate temperatures (Ts= 423,448,473, and 498 K).       The compounds concentrations for prepared alloy were examined by using Atomic Absorption Spectroscopy (AAS) and X-ray fluorescence (XRF). The structure of prepared InSb alloy and films deposited at various Ts were examined by X-ray diffraction (XRD).It was found that all prepared InSb alloy and films were polycrystalline with (111) preferential direction .       The electrical properties of the films are studied with the varying Ts. It is found that

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Publication Date
Tue Dec 30 2014
Journal Name
College Of Islamic Sciences
Memorizer Keeper      And his method in his masterpiece      Supervision by the parties
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What has reached us from this great heritage left by our scientists book ((masterpiece of honor by knowing the parties)) to the conservative privilege, which Imam Safadi said ((Sheikh of time, and the preservation of the era, and critic of the time, if his son Ibn Makola had a drink and eaten, and make it to him So, after trusting in God, I thought that I should write a paper highlighting the life of this great world and explaining its methodology in this useful book in which Imam Ibn Hajar al-Asqalani said: `` The use of it took place east and west, and the scholars competed in collecting it after. And soon)).

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Publication Date
Mon Oct 06 2014
Journal Name
Plos One
Hepatic Carboxylesterase 1 Is Induced by Glucose and Regulates Postprandial Glucose Levels
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Publication Date
Fri Mar 14 2014
Journal Name
Arabian Journal Of Geosciences
Wetting and drying collapse behaviour of collapsible gypseous soils treated by grouting
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