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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 Dec 01 2013
Journal Name
Baghdad Science Journal
Theoretical Study of Charge Transfer in Styryl Thiazilo Quinoxaline Dyes STQ-1, STQ-2,and STQ-3 in Organic Media System
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Charge transfer in styryl dyes STQ-1, STQ-2,and STQ-3 with organic media system has been studied theoretically depending on the Franck- Condon rule and continuum dielectric model . The reorientation energies (eV) were evaluated theoretically depending on dipole momentum, dielectric constant , and refrective index n. The rate constant of charge transfer has been calculated depending on the reorientation energy (eV) ,effective free energy , potential height barrier , and coupling coefficient . A matlap program has been written to calculated the rate constant of charge transfer and other parameter. The results of calculations show that STQ-2 dye is more reaction for charge transfer compare with STQ-1 and STQ-3 dyes

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Publication Date
Wed Mar 20 2019
Journal Name
Al-khwarizmi Engineering Journal
Improvement of Mechanical and Fatigue Properties for Aluminum Alloy 7049 By Using Nano Composites Technique
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The aim of present work is to improve mechanical and fatigue properties for Aluminum alloy7049 by using Nano composites technique. The ZrO2 with an average grain diameter of 30-40 nm, was selected as Nano particles, to reinforce Aluminum alloy7049 with different percentage as, 2, 4, 6 and 7 %. The Stir casting method was used to fabricate the Nano composites materials due to economical route for improvement and processing of metal matrix composites. The experimental results were shown that the adding of zirconium oxide (ZrO2) as reinforced material leads to improve mechanical properties. The best percentage of improvement of mechanical properties of 7049 AA was with 4% wt. of ZrO2 about (7.76% ) for ultim

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Publication Date
Tue Sep 01 2020
Journal Name
Civil Engineering Journal
Assessment Resistance Potential to Moisture Damage and Rutting for HMA Mixtures Reinforced by Steel Fibers
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Rutting is mainly referring to pavement permanent deformation, it is a major problem for flexible pavement and it is a complicated process and highly observed along with many segments of asphalt pavement in Iraq. The occurrence of this defect is related to several variables such as elevated temperatures and high wheel loads. Studying effective methods to reduce rutting distress is of great significance for providing a safe and along-life road. The asphalt mixture used to be modified by adding different types of additives. The addition of additives typically excesses stiffness, improves temperature susceptibility, and reduces moisture sensitivity. For this work, steel fibres have been used for modifying asphalt mixture as they incorp

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Publication Date
Wed Jul 20 2022
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A new technique for solving fractional nonlinear equations by sumudu transform and adomian decomposition method
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A novel technique Sumudu transform Adomian decomposition method (STADM), is employed to handle some kinds of nonlinear time-fractional equations. We demonstrate that this method finds the solution without discretization or restrictive assumptions. This method is efficient, simple to implement, and produces good results. The fractional derivative is described in the Caputo sense. The solutions are obtained using STADM, and the results show that the suggested technique is valid and applicable and provides a more refined convergent series solution. The MATLAB software carried out all the computations and graphics. Moreover, a graphical representation was made for the solution of some examples. For integer and fractional order problems, solutio

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Publication Date
Mon Dec 18 2017
Journal Name
Al-khwarizmi Engineering Journal
Experimental and Theoretical Study for Performance Enhancement of Air Solar Collectors by Using Different Absorbers
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An experimental and theoretical study has been done to investigate the thermal performance of different types of air solar collectors, In this work air solar collector with a dimensions of (120 cm x90 cm x12 cm) , was tested under climate condition of  Baghdad city with a (43° tilt angel)  by using  the absorber plate (1.45 mm thickness, 115 cm height x 84 cm width), which was manufactured from iron painted with a black matt.

The experimental test deals with five types of absorber:-

 Conventional smooth flat plate absorber , Finned absorber , Corrugated absorber plate, Iron wire mesh on absorber And matrix of porous media  on absorber .

The hourly and average efficiency of the collectors

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Publication Date
Fri Mar 01 2019
Journal Name
Iraqi Journal Of Physics
Synthesized pure cobalt oxide nanostructure and doped with yttrium by hydrothermal method for photodetector applications
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In this study, pure Co3O4 nano structure and doping with 4 %, and
6 % of Yttrium is successfully synthesized by hydrothermal method.
The XRD examination, optical, electrical and photo sensing
properties have been studied for pure and doped Co3O4 thin films.
The X-ray diffraction (XRD) analysis shows that all films are
polycrystalline in nature, having cubic structure.
The optical properties indication that the optical energy gap follows
allowed direct electronic transition calculated using Tauc equation
and it increases for doped Co3O4. The photo sensing properties of
thin films are studied as a function of time at different wavelengths to
find the sensitivity for these lights.
High photo sensitivity dope

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Publication Date
Tue Oct 08 2019
Journal Name
Asa-cssa-sssa International Annual Meeting
Cover Crop Effects on Soil Health in Organic High Tunnels (2019).
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High tunnels, or unheated plastic greenhouses, are becoming increasingly popular among organic vegetable growers across the United States. However, the intensive production typical of these systems presents soil health challenges, including salinization due to high fertilizer or compost inputs coupled with lack of rainfall to leach salts. Legume cover crops may improve soil health in high tunnels by reducing the need for external inputs, while adding organic matter. We tested the soil health effects of a winter hairy vetch (Vicia villosa Roth) cover crop used to replace fertilizer N in an organic tomato cropping system in high tunnels. Studies were replicated across three sites differing in climate and soil type (Kansas, Kentucky, and Minne

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Publication Date
Sat Dec 30 2023
Journal Name
Iraqi Journal Of Science
Blue Organic-Inorganic Light Emitting Diode Based on Electroluminescence CdS Nanoparticle
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     A hybrid cadmium sulfide nanoparticles (CdSNPs) electroluminescence (EL) device was fabricated by Phase – Segregated Method and characterized. It was fabricated as layers of (ITO/poly-TPD:CdS ) and (ITO/poly-TPD:CdS /Alq3). Poly-TPD is an excellent Hole Transport Layer (HTL), CdSNPs is an emitting layer and Alq3 as electron transport layer (ETL). The EL of Organic-Inorganic Light Emitting Diode (OILED) was studied at room temperature at 26V. This was achieved according to band-to-band transition in CdSNPs. From the I-V curve behavior, the addition of Alq3 layer decreased the transfer of electrons by about 250 times. The I-V behavior for (poly-TPD/CdS) is exponential with a maximum current of 4500 µA. While, the current i

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Publication Date
Mon May 17 2021
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
Efficacy of Five Organic Acids Combination on T2- Mycotoxicosis in Rats
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Mycotoxins are secondary by-products of mold metabolism and are accountable for human and animal mycotoxicosis. The most serious trichothecenic mycotoxin is the fungal T-2 mycotoxin. T-2 mycotoxin impaired nutrient absorption, metabolism, and then, eliciting severe oxidoreductive stress. Diet plays a key role beyond the supply of nutrients in order to promote animal and human health. Organic acids have been commonly used to exert antioxidative stress capacity in the liver and gut ecosystem. This study is planned to explore, the competence of using (X-MoldCid®) during chronic T-2 mycotoxicosis course in rat. Rats were allocated into 4 main groups, (CN-Gr), negative control and was allowed for the free access to the normal rats chow and the

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Publication Date
Sat Jan 01 2022
Journal Name
Materials Science For Energy Technologies
New organic PVC photo-stabilizers derived from synthesised novel coumarine moieties
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