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Study of the Interaction Between Reduced Graphene Oxide and NO<sub>2</sub>Gas Molecules via Density Functional Theory (DFT)
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Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was employed as a supplementary software to investigate the geometrical structure of C24, C24O5and the interaction of C24O5with NO2gas molecule. It shows the energy gap of coronene C243.5 eV because the effect of quantum confinement and the Coulomb interaction geometry greatly influence the quasi-particle band gap and C24Oxwhere x = 1–7 was from 0.89 eV to 1.6862 eV a function of number of oxygen atoms and compared with the experiment value of graphene oxide which was between 1 eV and 2.2 eV. The spectroscopic properties were compared with the experiment value of graphene, graphene oxide and NO2longitudinal optical (LO) modes of 1 585, 1 582 and 1 600 cm−1, respectively. The transition state of the interaction of rGO with nitrogen dioxide and Gibbs energy, enthalpy, activation entropy and reaction at various temperatures between 25°C and 100°C were calculated. The activation energy of C24O5with nitrogen dioxide decreases with increasing temperature.

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Publication Date
Fri Jun 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
Using game theory models to determine the profit maximization policies for PepsiCo and Coca Cola in Baghdad
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(Use of models of game theory in determining the policies to maximize profits for the Pepsi Cola and Coca-Cola in the province of Baghdad)

Due to the importance of the theory of games especially theories of oligopoly in the study of the reality of competition among companies or governments and others the researcher linked theories of oligopoly to Econometrics to include all the policies used by companies after these theories were based on price and quantity only the researcher applied these theories to data taken from Pepsi Cola and Coca-Cola In Baghdad Steps of the solution where stated for the models proposed and solutions where found to be balance points is for the two companies according to the princi

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Publication Date
Tue Nov 25 2025
Journal Name
Inorganic Chemistry Communications
Synthesis, spectroscopic and single-crystal analysis, and DFT studies of N₂O₂ diamine coordination complexes: solvent-driven geometry switching and NLO properties
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The design of coordination compounds with solvent-responsive optical properties remains a central challenge in molecular photonics. Here, we describe the synthesis and full characterisation of a symmetrical tetradentate diamine ligand, 3,3′-((1,2-phenylenebis(azanediyl))- bis(methanylylidene))bis(pentane-2,4-dione) (H₂L), and its neutral square-planar complexes [M(L)] (M(II) = Co, Ni, Cu). The Cu(II) complex crystallised as [Cu(L)]⋅0.5 (pyrazine), adopting a nearly square-planar geometry (τ₄ = 0.06) in the solid state, as confirmed by single-crystal X-ray diffraction. In DMSO solution, UV–Vis spectra revealed reversible axial coordination of two solvent molecules, driving a transformation to a distorted octahedral geometry. Struc

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Publication Date
Wed Dec 24 2025
Journal Name
Baghdad Science Journal
Synthesis, Characterization, Antioxidant Content and Antibacterial Study of New Ligand and Its Complexes from Sulfonic Acid and 2-Phthalaldehyde
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The research includes preparation of a new Schiff base from the condensation of sulfonic acid with 2-phthalaldehyde by dissolving (0.2 g, 0.346 mmole) of the ligand (L) in (10 ml) of absolute ethanol, then 0.06 g of potassium hydroxide (KOH) dissolved in 10 ml of distilled water added to it and reacting the product with some binary metal salts (Mn, Co, Ni, Cu, Cd, Zn, Pt, Hg). The biological study was conducted against two types of gram-positive and gram-negative bacteria, Staphylococcus. aureus and Escherichia coli, and the fungus Candida albicans was also used. All the prepared complexes showed higher activity against bacteria and fungi than the ligand for the free Schiff base. The total antioxidant content of the ligand and the c

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Publication Date
Sun Feb 03 2019
Journal Name
Iraqi Journal Of Physics
Study of charge density distributions, elastic charge form factors and root-mean square radii for 4He, 12C and 16O nuclei using Woods- Saxon and harmonic-oscillator potentials
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The nuclear charge density distributions, form factors andcorresponding proton, charge, neutron, and matter root mean squareradii for stable 4He, 12C, and 16O nuclei have been calculated usingsingle-particle radial wave functions of Woods-Saxon potential andharmonic-oscillator potential for comparison. The calculations for theground charge density distributions using the Woods-Saxon potentialshow good agreement with experimental data for 4He nucleus whilethe results for 12C and 16O nuclei are better in harmonic-oscillatorpotential. The calculated elastic charge form factors in Woods-Saxonpotential are better than the results of harmonic-oscillator potential.Finally, the calculated root mean square radii usingWoods-Saxonpotentials ho

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Publication Date
Sun Feb 03 2019
Journal Name
Iraqi Journal Of Physics
Study of charge density distributions, elastic charge form factors and root-mean square radii for 4He, 12C and 16O nuclei using Woods- Saxon and harmonic-oscillator potentials
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The nuclear charge density distributions, form factors and
corresponding proton, charge, neutron, and matter root mean square
radii for stable 4He, 12C, and 16O nuclei have been calculated using
single-particle radial wave functions of Woods-Saxon potential and
harmonic-oscillator potential for comparison. The calculations for the
ground charge density distributions using the Woods-Saxon potential
show good agreement with experimental data for 4He nucleus while
the results for 12C and 16O nuclei are better in harmonic-oscillator
potential. The calculated elastic charge form factors in Woods-Saxon
potential are better than the results of harmonic-oscillator potential.
Finally, the calculated root mean square

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Publication Date
Sun Mar 30 2003
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Simulation of Radial, Real Gas Flow
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Publication Date
Mon Jan 13 2020
Journal Name
Day 3 Wed, January 15, 2020
Numerical Simulation of Gas Lift Optimization Using Genetic Algorithm for a Middle East Oil Field: Feasibility Study
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<p>Gas-lift technique plays an important role in sustaining oil production, especially from a mature field when the reservoirs’ natural energy becomes insufficient. However, optimally allocation of the gas injection rate in a large field through its gas-lift network system towards maximization of oil production rate is a challenging task. The conventional gas-lift optimization problems may become inefficient and incapable of modelling the gas-lift optimization in a large network system with problems associated with multi-objective, multi-constrained, and limited gas injection rate. The key objective of this study is to assess the feasibility of utilizing the Genetic Algorithm (GA) technique to optimize t</p> ... Show More
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Publication Date
Sun Mar 29 2020
Journal Name
Energy & Fuels
Stable Dispersion of Coal Fines during Hydraulic Fracturing Flowback in Coal Seam Gas Reservoirs—An Experimental Study
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In subterranean coal seam gas (CSG) reservoirs, massive amounts of small-sized coal fines are released during the production and development stages, especially during hydraulic fracturing stimulation. These coal fines inevitably cause mechanical pump failure and permeability damage due to aggregation and subsequent pore-throat blockage. This aggregation behavior is thus of key importance in CSG production and needs to be minimized. Consequently, such coal fines dispersions need to be stabilized, which can be achieved by the formulation of improved fracturing fluids. Here, we thus systematically investigated the effectiveness of two additives (ethanol, 0.5 wt % and SDBS, 0.001 and 0.01 wt %) on dispersion stability for a wide range of condit

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Publication Date
Sun Feb 03 2019
Journal Name
Journal Of The College Of Education For Women
New Trends in Teaching and Learning Theory Dr. Jasim Muhammad Abdul- Slamy
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New trends in teaching and learning theory are considered a theoretical axis
from which came the background that depends on any source, or practice sample or
teaching plane, accuracy and simplicity prevent the development of the teaching
process. Many attempts have come to scene to illuminate the teaching background,
but they have not exceed those remarkable patterns and methods. Thus, the
appearance of the teaching theory have been hindered.
This led to the need for research and development in the field of teaching to
find out a specific teaching theory according to the modern trends and concepts.
Teaching is regarded a humanitarian process which aims at helping those who
want to acquire knowledge, since teach

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Publication Date
Fri May 17 2024
Journal Name
Annals Of Applied Sport Science
Psychological Well-being and Its Relationship with the Functional Creativity of Female Professors of Gymnastics in the Colleges of Physical Education and Sports Sciences in Iraq
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Background. Teaching quality in gymnastics is influenced by teachers' performance and attitudes, leading to increased functional creativity and psychological well-being. This, in turn, contributes to the success of the sports institution by enhancing the overall performance and overall well-being of the students. Objectives. The research aims to assess the psychological well-being and functional creativity of female gymnastics professors in Iraqi colleges of physical education and sports sciences, focusing on their level of well-being and the relationship between these factors. Methods. The researchers used a descriptive survey method to survey female gymnastics professors at 16 colleges in Iraq's physical education and sports science

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