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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
Sun Oct 01 2017
Journal Name
International Journal Of Hydrogen Energy
Determination of best possible correlation for gas compressibility factor to accurately predict the initial gas reserves in gas-hydrocarbon reservoirs
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Gas compressibility factor or z-factor plays an important role in many engineering applications related to oil and gas exploration and production, such as gas production, gas metering, pipeline design, estimation of gas initially in place (GIIP), and ultimate recovery (UR) of gas from a reservoir. There are many z-factor correlations which are either derived from Equation of State or empirically based on certain observation through regression analysis. However, the results of the z-factor obtained from different correlations have high level of variance for the same gas sample under the same pressure and temperature. It is quite challenging to determine the most accurate correlation which provides accurate estimate for a range of pressures,

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Publication Date
Wed Jun 01 2022
Journal Name
Innovations
Proteolytics, Their Functional Role and Practical Applications
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RMK Al-Zaid, AT Al-Musawi, SJ Mohammad

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Publication Date
Tue Oct 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Determination of the lot size using the Wagner-Whitin algorithm under the Constraint Theory / Case Study of Diyala Public Company
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         International companies are striving to reduce their costs and increase their profits, and these trends have produced many methods and techniques to achieve these goals. these methods is heuristic and the other Optimization.. The research includes an attempt to adapt some of these techniques in the Iraqi companies, and these techniques are to determine the optimal lot size using the algorithms Wagner-Whitin under the theory of constraints. The research adopted the case study methodology to objectively identify the problem of research, namely determining lot size optimal for each of the products of electronic measurement laboratory in Diyala and in light of the bottlenecks in w

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Publication Date
Tue Nov 01 2022
Journal Name
Alexandria Engineering Journal
Batch and continuous study of one-step sustainable green graphene sand hybrid synthesized from Date-syrup for remediation of contaminated groundwater
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Publication Date
Sun Sep 07 2014
Journal Name
Baghdad Science Journal
Analytical Study of near Mobility Edge Density of States of Hydrogenated Amorphous Silicon
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Experimental results for the density of states of hydrogenated amorphous silicon due to Jackson et al near the valence and conduction band edges were analyzed using Levenberg-Marquardt nonlinear fitting method. It is found that the density of states of the valence band and the conduction band can be fitted to a simple power law, with a power index 0.60 near the valence band edge, and 0.55 near the conduction band edge. These results indicate a modest but noticeable deviation from the square root law (power index=0.5) which is found in crystalline semiconductors. Analysis of Jackson et al density of states integral J(E) data over about (1.4 eV) of photon energy range, showed a significant fit to a simple power law with a power index of 2.11

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Publication Date
Thu Apr 01 2021
Journal Name
Journal Of Molecular Structure
Mixed-ligand complexes of ampicillin derived Schiff base ligand and Nicotinamide: Synthesis, physico-chemical studies, DFT calculation, antibacterial study and molecular docking analysis
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A novel series of mixed-ligand complexes of the type, [ML1(L2)3]Clx [M= Cr(III), Fe(III), Co(II),Ni(II), Cu(II), Cd(II) and Hg(II), n = 2, 3], was synthesized using Schiff base (HL1) as main ligand, nicotinamide (L2) as secondary ligand, and the corresponding metal ions in 1:3:1 molar ratio. The main ligand, HL1 was prepared by the interaction of ampicillin drug and 4-chlorobenzophenone. The synthesized mixed ligand complexes were characterized by elemental analysis, UV-Vis, FT-IR,1H-NMR,13C-NMR and TG/DTG studies. In the mixed-ligand complexes, the Schiff base ligand, HL1 showed coordination to the central metal ion in tridentate manner via azomethine nitrogen, β-lactam ring oxygen and deprotonated carboxylic oxygen atoms, whereas the sec

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Publication Date
Tue Jan 03 2023
Journal Name
International Journal Of Advances In Science, Engineering And Technology
VISUAL INTERACTION TECHNOLOGY IN THE PEDIATRIC MEDICALDEPARTMENTS OF THE EDUCATIOAL HOSPITAL.
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Publication Date
Tue Apr 09 2013
Journal Name
Chemistry And Materials Research
Hydrogen Bonds Effects on the Electrical Properties of Pectin/Pva Graphene Nanocomposites
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Electrical properties were studied for Pectin/PVA graphene composites films and the effect of aqueous interaction on their properties. The conductivity and the dielectric constant of this composite are important because Polysaccharide like pectin is increasingly being used in biomedical applications and as nanoparticles coating materials. The Dielectric and conductivity of composite films were compared in dry and wet condition the differences in the results were attributed to the water molecules and the hydrogen bond which connect the three composite compounds (Pectin, PVA and Graphene) together. These connections were allowed the hydrogen and hydroxyl group’s migrations in the composite super molecules. On the other hand, graphene was pr

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Publication Date
Tue Aug 02 2022
Journal Name
Ijhs
The association between polymorphism of TCF7L2 gene rs12255372 G/T and type 2 diabetes mellitus in Iraqi women suffering from menopause
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Type 2 diabetes mellitus (T2DM) became the most prevalent health problem. Almost half of the world's people are ignorant that have diabetes. Menopause occurs as an important alteration in women through which take place the change in sex hormones, distribution in fat،s body, and metabolism, altogether which participate in the metabolism disease such as type 2 diabetes mellitus. Several studies have appeared the association between the TCF7L2 gene and different diseases like type 2 diabetes mellitus (T2DM). This study aimed to detect the relation of the genetic variation polymorphism for the TCF7L2 gene (rs12255372 G/T) in Iraqi women menopausal with T2DM. The outcomes indicated the increased levels of biochemical characteristics including H

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Publication Date
Fri Feb 08 2019
Journal Name
Journal Of The College Of Education For Women
A Unit Plan Based Upon The MI Theory: A theoretical study with an application Inside The Classroom
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This research basically gives an introduction about the multiple intelligence
theory and its implication into the classroom. It presents a unit plan based upon the
MI theory followed by a report which explains the application of the plan by the
researcher on the first class student of computer department in college of sciences/
University of Al-Mustansiryia and the teacher's and the students' reaction to it.
The research starts with a short introduction about the MI theory is a great
theory that could help students to learn better in a relaxed learning situation. It is
presented by Howard Gardener first when he published his book "Frames of
Minds" in 1983 in which he describes how the brain has multiple intelligen

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