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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 Mar 04 2022
Journal Name
International Journal Of Research In Social Sciences & Humanities
Functional Load and Pronunciation Instruction in the Iraqi EFL Context
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MR Younus, 2022

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Publication Date
Wed Jan 01 2020
Journal Name
Annals Of Tropical Medicine And Public Health
STUDY THE EFFICACY OF TITANIUM OXIDE (TIO2) NANOPARTICLES AGAINST PROTOSCOLICES OF HYDATID CYSTS
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Publication Date
Wed Mar 01 2023
Journal Name
Journal Of Molecular Structure
Synthesis, structural investigations, XRD, DFT, anticancer and molecular docking study of a series of thiazole based Schiff base metal complexes
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A novel Schiff base (SB) ligand, abbreviated as HDMPM, resulted from the condensation of 2-amino-4-phenyl-5-methyl thiazole and 4-(diethylamino)salicyaldehyde, and its metal complexes with [Co(II), Cu(II), Ni(II), and Zn(II)] ions in high yield were formed. The physico-chemical techniques such as elemental analysis, molar conductance, IR, 1H and 13C NMR, mass spectroscopy, and electronic absorption studies were utilized to characterize the synthesized compounds. The studied compounds were examined for their possible anticancer activity against a number of human cancerous cell lines, including A549 lung carcinoma, HepG2 liver cancer, HCT116 colorectal cancer, and MCF-7 breast cancer cell lines, with doxorubicin serving as the standard. The s

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Publication Date
Tue Apr 08 2025
Journal Name
Heat Transfer
Experimental Study on the Performance of Gradient Pores Density Metal Foam in a Rectangular Channel
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ABSTRACT<p>Various approaches are employed to enhance the heat transfer coefficient and Nusselt number inside the channels. One of the techniques employed for these enhancements is the utilization of porous media. In the current article, a practical investigation of forced convection heat transfer in a rectangular cross‐section channel (0.05 × 0.1 m<sup>2</sup>) with 0.25 m length is conducted. A heater with a heat flux range (450–6000 W/m<sup>2</sup>) is imposed under a copper plate, and the other sides are covered by insulation layers. The air is considered as a working fluid with <italic>Re</italic> (600–2100). The test section is fully filled with gradient pore</p> ... Show More
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Publication Date
Thu Mar 03 2022
Journal Name
Trends In Sciences
Computational Study of Charge Density Produced in N2: H2 Plasma Actuator
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Numerical simulation of charge density produced in plasma actuators is dependent upon the development of models dealing with electrical properties. The main aim of this work is to investigate the characteristics surface charge density and space charge density of DBD plasma actuator. A simple design of surface dielectric barrier discharge plasma actuator is used in the study. The discharge gas was N2:H2 mixture with applied voltage equal to 1.5 kV. A theoretical plasma model is used to establish the charge density details. Results show that surface charge density increased in value and spread in width alone the exposed electrode as the voltage increased and reached to the amplitude value.

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Publication Date
Wed Dec 30 2015
Journal Name
College Of Islamic Sciences
Development and innovation in the theory of singing   In the Umayyad era
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The Umayyad era is characterized by the diversity of the subjects and their multiplicity in the literary phenomena. These phenomena are singing phenomena, although they were known in previous eras, they took a distinctive form in the era.
  In this light, the researcher tried to prove that singing theory in the Umayyad period was characterized by development and renewal. The research was entitled (evolution and renewal in the theory of singing in the Umayyad era).

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Publication Date
Tue Apr 30 2024
Journal Name
Iraqi Journal Of Science
Topology-Based Modularity and Modularity Density for Detecting Protein Complexes: A Comparative Study
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     Binary relations or interactions among bio-entities, such as proteins, set up the essential part of any living biological system. Protein-protein interactions are usually structured in a graph data structure called "protein-protein interaction networks" (PPINs). Analysis of PPINs into complexes tries to lay out the significant knowledge needed to answer many unresolved questions, including how cells are organized and how proteins work. However, complex detection problems fall under the category of non-deterministic polynomial-time hard (NP-Hard) problems due to their computational complexity. To accommodate such combinatorial explosions, evolutionary algorithms (EAs) are proven effective alternatives to heuristics in solvin

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Publication Date
Wed Jun 01 2022
Journal Name
Baghdad Science Journal
Preparation and study of the Structural, Morphological and Optical properties of pure Tin Oxide Nanoparticle doped with Cu
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            In this study, pure SnO2 Nanoparticles doped with Cu were synthesized by a chemical precipitation method. Using SnCl2.2H2O, CuCl2.2H2O as raw materials, the materials were annealed at 550°C for 3 hours in order to improve crystallization. The XRD results showed that the samples crystallized in the tetragonal rutile type SnO2 stage. As the average SnO2 crystal size is pure 9nm and varies with the change of Cu doping (0.5%, 1%, 1.5%, 2%, 2.5%, 3%),( 8.35, 8.36, 8.67, 9 ,7, 8.86)nm respectively an increase in crystal size to 2.5% decreases at this rate and that the crystal of SnO2 does not change with the introduction of Cu, and S

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Publication Date
Sat Feb 22 2020
Journal Name
Journal Of Economics And Administrative Sciences
The impact of time management on the performance of the functional business: Survey study at Al Salam General Company for Communications and Information Technology
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The aim of the research is to know the level of time management application and its impact on the performance of the job, a survey search in the general company for communication and information technology and provide recommendations that help employees to optimize the use of time and improve performance, which is an important element in controlling the various functions of the company. In order to achieve the objectives of the research, the questionnaire was based on two main variables and distributed to a random sample of (44) employees in the company out of (308) employees, thus the proportion of the sample (14%). After collecting the samples from the sample, there are (6) incomplete forms that have been retri

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Publication Date
Mon Feb 25 2019
Journal Name
Iraqi Journal Of Physics
The nuclear level density parameter
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The nuclear level density parameter  in non Equi-Spacing Model (NON-ESM), Equi-Spacing Model (ESM) and the Backshifted Energy Dependent Fermi Gas model (BSEDFG) was determined for 106 nuclei; the results are tabulated and compared with the experimental works. It was found that there are no recognizable differences between our results and the experimental -values. The calculated level density parameters have been used in computing the state density as a function of the excitation energies for 58Fe and 246Cm nuclei. The results are in a good agreement with the experimental results from earlier published work.

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