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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 Aug 28 2019
Journal Name
Journal Of Engineering
     Influent Flow Rate Effect On Sewage Pump Station Performance Based On Organic And Sediment Loading
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The performance of sewage pumps stations affected by many factors through its work time which produce undesired transportation efficiency. This paper is focus on the use of artificial neural network and multiple linear regression (MLR) models for prediction the major sewage pump station in Baghdad city. The data used in this work were obtained from Al-Habibia sewage pump station during specified records- three years in Al-Karkh district, Baghdad. Pumping capability of the stations was recognized by considering the influent input importance of discharge, total suspended solids (TSS) and biological oxygen demand (BOD).  In addition, the chemical oxygen demands (COD), pH and chloride (Cl). The proposed model performanc

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Publication Date
Mon Feb 28 2022
Journal Name
Structural Chemistry
Sensitivity of SnO2 nanoparticles/reduced graphene oxide hybrid to NO2 gas: A DFT study
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Abstract<p>The sensitivity of SnO<sub>2</sub> nanoparticles/reduced graphene oxide hybrid to NO<sub>2</sub> gas is discussed in the present work using density functional theory (DFT). The SnO<sub>2</sub> nanoparticles shapes are taken as pyramids, as proved by experiments. The reduced graphene oxide (rGO) edges have oxygen or oxygen-containing functional groups. However, the upper and lower surfaces of rGO are clean, as expected from the oxide reduction procedure. Results show that SnO<sub>2</sub> particles are connected at the edges of rGO, making a p-n heterojunction with a reduced agglomeration of SnO2 particles and high gas sensitivity. The DFT results are in</p> ... Show More
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Publication Date
Thu May 18 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Theoretical Investigation of Enhanced Thermoelectric Figure of Merit of Low-Dimensional Structures
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 The power factors and electronic thermal conductivities in bismuth telluride (Bi2Te3), lead-telluride (PbTe), and gallium arsenide (GaAs) at room temperature (300K) quantum wires and quantum wells are theoretically investigated. Our formalism rigorously takes into account modification of these power factors and electronic thermal conductivities in free-surface wires and wells due to spatial confinement. From our numerical results, we predict a significant increase of the power factor in quantum wires with diameter w=20 Ã…. The increase is always stronger in quantum wires than in quantum wells of the corresponding dimensions. An unconfined phonon distribution assumed based on the bulk lattice thermal conductivity is then employed

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Publication Date
Tue Aug 15 2023
Journal Name
Al-academy
Reading the visual discourse according to the design structures of the internal environments
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The current research dealt with contrastive structures and the culture of reception in the design of interior spaces as embodying a rhetorical aspect that reveals formal values related to the meanings of beauty through the mechanisms of symbolism and interpretation that drives mental behavior and is in harmony with intellectual data and its performance function.
Hence, the research in the first chapter dealt with the research problem, the need for it, and the extent of the necessity that calls for studying contrastive structures in interior design and architecture, and touching and searching for what is the paradox and its representations for the recipient, in which the interior designer plays an active role in presenting the best cre

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Publication Date
Sat Dec 01 2012
Journal Name
Asian Journal Of Chemistry
Microwave assisted synthesis of new heterocyclic compounds: 1, 2, 3-triazoles and tetrazoles and study of their biological activity
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The work includes synthesis of 1,2,3-triazoles via click conditions and using the microwave irradiation starting from two synthesized azides: 2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl azide (5) and perfluorobutylethyl azide (10) and different terminal alkynes. It also includes microwave enhanced synthesis of tetrazoles via the reaction of two synthesized azides i.e., perfluorobutylethyl azide (10) and 1,5-diazidopentane (13) with benzoyl cyanide. Most of the prepared compounds have been characterized by: TLC, FT-IR, 1H NMR, 13C NMR, LC-MS and microelemental analysis

Publication Date
Sun Mar 13 2011
Journal Name
Baghdad Science Journal
Effects of Organic Pollution on some Fish and Benthic Macroinvertebrate Groups in Rivers Tigris and Diyala at Baghdad Area.
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Various activities taking place within the city of Baghdad have significantly contributed to organic pollution in Rivers Tigris and Diyala. The present study aimed to assess some physical, chemical and biological aspects of six sites on Rivers Tigris and Diyala as they flow through the city of Baghdad. Monthly samples were collected for the period January to December, 2005. Marked differences in the physical and chemical characteristics of water were noted between the two rivers’ sites. Average values during the study period of dissolved oxygen, biochemical oxygen demand, particulate organic matter, nitrate, phosphate and total dissolved solids for Tigris and Diyala were 7.8,4.7; 2.4,10.4; 350.1,921.4;7.8,13.9;1.2,4.8;814,2176 mg / l re

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Publication Date
Wed Dec 15 2021
Journal Name
Sustainability
Effect of Biofertilizer in Organic and Conventional Systems on Growth, Yield and Baking Quality of Hard Red Winter Wheat
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A two-year study (harvest years 2019 and 2020) was conducted to investigate the effect of a commercially available biofertilizer, in combination with variable nitrogen (N) rate, on bread baking quality and agronomic traits in hard winter wheat grown in conventional (CONV) and organic (ORG) farming systems in Kentucky, USA. The hard red winter wheat cultivar ‘Vision 45’ was used with three N rates (44, 89.6 and 134.5 kg/ha as Low, Med and High, respectively) and three biofertilizer spray regimes (no spray, one spray and two sprays). All traits measured were significantly affected by the agricultural production system (CONV or ORG) and N rate, although trends in their interactions were inconsistent between years. In Y2, yield was

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Publication Date
Tue Jan 01 2019
Journal Name
J. Pharm. Sci. & Res.
Effect of NPK and Organic Fertilizers on Increasing Medicinally Active Components and Limiting Heavy Metal Uptake in Pomegranate Trees
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Publication Date
Wed Mar 30 2022
Journal Name
College Of Islamic Sciences
The adequacy of determining the direction of Qibla by modern methods in the Islamic jurisprudence
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    This Paper aims to know the modern approaches of determining the Qiblah and its ruling in Islamic Faqah, as well as to find out the required in the identity of the Qiblah or the eye, and the care of the advanced Jurists in this matter, and to present some of their sayings on the issue. we have followed the Descriptive analytical method of the aspects of the jurists ’difference in what is required when facing the qiblah either the eye or aspect, the approach of several demands branched out from each topic, which were answered in the theoretical framework of the research, and the research concluded with the most important results: The need to receive the eye of the qiblah for the worshiper who is close to it and it is no

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Publication Date
Wed Jan 01 2020
Journal Name
Periodicals Of Engineering And Natural Sciences
Comparison between the estimated of nonparametric methods by using the methodology of quantile regression models
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This paper study two stratified quantile regression models of the marginal and the conditional varieties. We estimate the quantile functions of these models by using two nonparametric methods of smoothing spline (B-spline) and kernel regression (Nadaraya-Watson). The estimates can be obtained by solve nonparametric quantile regression problem which means minimizing the quantile regression objective functions and using the approach of varying coefficient models. The main goal is discussing the comparison between the estimators of the two nonparametric methods and adopting the best one between them

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