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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
Thu Apr 28 2022
Journal Name
Iraqi Journal Of Science
Dielectric and optical behaviors for pure potassium sulfate and doped with copper and iron
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Dielectric measurements were carried on pure and doping potassium sulfate with copper and iron ions samples at 1wt.% and 3wt.% for both of copper and iron. The dielectric constant (ε') decreases exponentially from 2.8 to 1.5 as frequency increase for both dopant which is attributed to the space charge and structural distortion. The dielectric loss (ε") for Cu dopant decrease gradually with frequency. The same behavior for 1%Fe dopant while its 3%Fe doping started from 0.27 then decrease exponential. Band gaps for all samples almost constant around 6 eV.

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Publication Date
Tue Feb 05 2019
Journal Name
Journal Of The College Of Education For Women
Nouniya for Ibn Zaidoun and Andalusia for Ahmed Shawqi, study balancing
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The present paper talks about balance between two poems which are the Nouniya for Ibn Zaidoun and Andalusia for Ahmed Shawqi. This study is not claimed to be the first of its kind but we found some artistic aspects that deserve to stop at them. This what makes the two the focus of critics and scholars as well in addition to their emphasis on the unity of the human feelings and immortality through the poet's ability to employ those feelings and emotions in a way that it can express the human soul in every time and place. That is what we believe Ibn Zaidoun had reached in his poem. Therefore, the present paper has come into the conclusion that Ibn Zaydoon's Nouniya is better than Shawqi's Andalusia due to what we got through reading and an

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Publication Date
Mon Sep 16 2019
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Adsorption of Methyl Violet Dye from Aqueous Solution by Iraqi Bentonite and Surfactant – Modified Iraqi Bentonite
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Natural bentonite (B) mineral clay was modified by anionic surfactant sodium dodecyl sulfate (SDS) and characterized using different techniques such as: FTIR spectroscopy, scanning electron microscopy (SEM) and X-Ray diffraction (XRD). The bentonite and modified bentonite were used as adsorbents for the adsorption of methyl violet (MV) from aqueous solutions. The adsorption study was carried out at different conditions such as: contact time, pH value and adsorbent weight. The adsorption kinetic described by pseudo– first order and pseudo – second order equilibrium experimental data described by Langmuir, Freundlich and Temkin isotherm models. The thermodynamic parameters standard free energy ( ), standard entropy ( ) standa

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Publication Date
Thu Mar 30 2023
Journal Name
Iraqi Journal Of Science
Determination concentrations of cesium -137 in soil and aerosol of city of Ramadi and surrounding areas and the radiation doses caused by inhalation
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Concentrations of P137PCs were measured in 40 samples that have been selected from the surface soil in cities of Ramadi, Fallujah, Heet and surrounding areas. The activity of P137PCs in seven dust storms that hit the area western of city of Ramadi within the period 1/3/2013-1/10/2013 was measured also. The concentration in soil ranges between (below detection level-14.5) Bq.kgP-1P, while it ranges between (7.5-8.8) Bq/kg in the dust storms. The dose due to exposure to the cesium in surface soil was estimated to be ranged between (0.4-7.7) *10P-2P mSv.yP-1P while the effective doses due to inhalation of resuspended P137PCs was about 1.61*10P-8P and the doses caused by inhalation of P137PCs in dust storms is ranging between (8.13-9.54)*10P

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Publication Date
Thu Feb 16 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Qualitative and Quantitative Estimation or Chemical Constituents from Leaves and Roots of Iraqi Agave Attenuata by GC-MS and RP-HPLC(Conference Paper) #
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This research concentrate on cultivated Iraqi Agave attenuata dried leaves and roots, because of little studies on this plant especially on the root that lead to the eager of study and comparison of phytochemical constituents between leaves and root. Extraction of bioactive constituents was carried out using several solvents with increasing polarity (n-hexane, ethyl acetate and methanol) by soxhlet apparatus. Steroidal saponins in Agave genus is well documented in many species, lightening the minds in this research on extraction method which is specific for steroidal saponins. Phytochemical screening was done by GC/MS for n-hexane fraction, qualitative and quantitative estimation of several bioactive constituents (caffe

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Publication Date
Wed Dec 20 2017
Journal Name
New Visions In Plant Science
Improving Nitrogen and Phosphorus Efficiency for Optimal Plant Growth and Yield
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Nitrogen (N) and phosphorus (P) are the most important nutrients for crop production. The N contributes to the structural component, generic, and metabolic compounds in a plant cell. N is mainly an essential part of chlorophyll, the compound in the plants that is responsible for photosynthesis process. The plant can get its available nitrogen from the soil by mineralizing organic materials, fixed-N by bacteria, and nitrogen can be released from plant as residue decay. Soil minerals do not release an enough amount of nitrogen to support plant; therefore, fertilizing is necessary for high production. Phosphorous contributes in the complex of the nucleic acid structure of plants. The nucleic acid is essential in protein synthesis regulation; t

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Publication Date
Wed Jan 01 2020
Journal Name
Arab Journal Of Basic And Applied Sciences
Analytic and numerical solutions for linear and nonlinear multidimensional wave equations
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Publication Date
Sat Oct 29 2022
Journal Name
Current Trends In Geotechnical Engineering And Construction
Assessment of Bearing Capacity and Settlement Characteristics of Compacted Clay Soil Reinforced by Sand Dune and Sodium Silicate Columns
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Abstract The present work aims to study the performance of reinforced compacted clay soil by sand columns stabilized with sodium silicate to obtain more solid columns than the surrounding soil. The experimental work was carried out by using a lab model to evaluate the performance of both the floating and end bearing sand columns. The results showed that the improvement ratio for the soil reinforced with sand columns stabilized with sodium silicate reached 390% for the type of floating columns and 438% for end bearing columns.

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Publication Date
Fri Jan 01 2021
Journal Name
Aip Conference Proceedings
Synthesis and characterizations of core-shell SiO2/Au/Ag nano-particles by exploding of wire and pulsed laser plasmas
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Publication Date
Tue May 23 2023
Journal Name
Journal Of Engineering
Modeling and Simulation of Copper Removal from the Contaminated Soil by a Combination of Adsorption and Electro-kinetic Remediation
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Electro-kinetic remediation technology is one of the developing technologies that offer great promise for the cleanup of soils contaminated with heavy metals. A numerical model was formulated to simulate copper (Cu) transport under an electric field using one-dimensional diffusion-advection equations describing the contaminant transport driven by chemical and electrical gradients in soil during the electro-kinetic remediation as a function of time and space. This model included complex physicochemical factors affecting the transport phenomena, such as soil pH value, aqueous phase reaction, adsorption, and precipitation. One-dimensional finitedifference computer program successfully predicted meaningful values for soil pH profiles and Cu

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