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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
Wed May 10 2023
Journal Name
Journal Of Planner And Development
the Planning and Management of Services in Rural Areas, AL-Gharraf sub-district in Dhi Qar Governorate, a case study.
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         Bringing about urban, economic, and social changes in rural areas similar to those occurring in urban areas aims to reduce urban-rural disparities by providing services in those areas, decentralizing the management of these services, expanding citizen participation in local governance (decentralized administration), and achieving comprehensive development, developing and empowering localities, and keeping pace with new transformations and their impacts on the functions of the center and localities. In fact, the lack of clarity of the role of local government in planning and managing services has hindered development plans, and declined the level of services in rural areas, and has negative

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Publication Date
Sun Jun 25 2017
Journal Name
Biomedical And Pharmacology Journal
The Impact of Toxoplasma gondii on Mitochondrial DNA of Sub-fertile Men Sperms
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Toxoplasmosis is the most common, widespread disease in the world which is caused by Toxoplasma gondii.The objective of the current study is to determine the effect of the Toxoplasma gondii infection on male sperm, especially on the mitochondria of sperm for men who suffer infertility and the possibility of a hereditary mutation. Sixty seminal fluid and serum samples were taken from sub- fertile patients who attended Teba center for in vitro fertilization / Babylon and similarly samples were also obtained from healthy individuals as a control group, their ages ranged from 20 to 60 years old during the period from 1st may /2016 till 25th January/2017. All samples subjected to the tests included Macroscopic and microscopic examination, molecu

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Publication Date
Tue Mar 01 2022
Journal Name
The International Journal Of Nonlinear Analysis And Applications
Improved optimality checkpoint for decision making by using the sub-triangular form
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Decision-making in Operations Research is the main point in various studies in our real-life applications. However, these different studies focus on this topic. One drawback some of their studies are restricted and have not addressed the nature of values in terms of imprecise data (ID). This paper thus deals with two contributions. First, decreasing the total costs by classifying subsets of costs. Second, improving the optimality solution by the Hungarian assignment approach. This newly proposed method is called fuzzy sub-Triangular form (FS-TF) under ID. The results obtained are exquisite as compared with previous methods including, robust ranking technique, arithmetic operations, magnitude ranking method and centroid ranking method. This

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Publication Date
Fri Sep 17 2021
Journal Name
Canadian Journal Of Physics
Synthesis, characterization, photoluminescence, and antibacterial activities of silica-graphene oxide composites
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In this research, a novel thin film Si-GO10 and nanopowders Si-GO30 of silica-graphene oxide (GO) composite were prepared via the sol–gel method and deposited on glass substrates using spray pyrolysis. X-ray diffraction (XRD) results showed a relatively strong peak in the graphite layer that corresponds to the (002) plane. Transmission electron microscope (TEM) images showed that SiO2 nanoparticles were randomly distributed on the surface of GO plates, and the particle size in these nanopowders was below 50 nm. Field emission scanning electron microscopy (FESEM) analysis demonstrated that silica nanoparticles on the surface of GO plates exhibited almost spherical and rod-like nanoparticle shape, which in turn confirmed the formation of Si

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Publication Date
Wed Dec 01 2021
Journal Name
Canadian Journal Of Physics
Synthesis, characterization, photoluminescence, and antibacterial activities of silica-graphene oxide composites
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In this research, a novel thin film Si-GO10 and nanopowders Si-GO30 of silica-graphene oxide (GO) composite were prepared via the sol–gel method and deposited on glass substrates using spray pyrolysis. X-ray diffraction (XRD) results showed a relatively strong peak in the graphite layer that corresponds to the (002) plane. Transmission electron microscope (TEM) images showed that SiO2 nanoparticles were randomly distributed on the surface of GO plates, and the particle size in these nanopowders was below 50 nm. Field emission scanning electron microscopy (FESEM) analysis demonstrated that silica nanoparticles on the surface of GO plates exhibited almost spherical and rod-like nanoparticle shape, which in tur

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Publication Date
Fri Jan 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Improving the Mechanical Properties of Epoxy by Adding Sub-micron Cantaloupe Peel Fibers
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The use of bio-fruit waste has more attention in recent years because of the low cost of bio-fibers and the protection of the environment. In this study, the epoxy was reinforced with fruit residues (cantaloupe peel powder) in proportions (1%, 2%, 3%, 4%, 5%, 7.5%, and 10% by weight) as results of mechanical tests such as impact, hardness, flexural and compression.

Adding sub microns particle size cantaloupe peels particles with a weight ratio of 7.5% improves the epoxy mechanical properties, like impact strength, hardness, flexural strength, and compression strength by 59.43%, 5.8%, 45.7%, and 118.2%, respectively.

Using X-ray diffraction, the crystallite size ( D) of cantaloupe peel the powder was about (3 nm).

In

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Publication Date
Tue Sep 29 2020
Journal Name
Iraqi Journal Of Science
Synthesis of Graphene Oxide Nanoparticles by Laser Ablation System
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In this study, graphene oxide (GO) and reduced graphene oxide were synthesized by pulsed Nd:YAG laser with a fundamental wavelength (1064 nm) focused on the pure graphite target which was immersed in distilled water. Different pulse energies were applied in two cases; with and without magnetic field. The synthesized GO and rGO nanoparticles were characterized by UV-visible spectroscopy, X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy and atomic force microscopy (AFM) with and without magnetic field. The data show the presence of a magnetic field which illustrated increasing oxygen functional groups of GO. This caused a change in the morphology of the surface of GO, increasing crystallite size from 12.19 nm to 71.2

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Publication Date
Mon Oct 30 2023
Journal Name
Digest Journal Of Nanomaterials And Biostructures
Concentration effect on the vibrational and electronic properties of MgXZn7-XO7 wurtzoids nanostructure via DFT
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In the present work, the ternary compound MgxZn7-x O7Wurtzoid with variable Zn and Mg contents was analyzed using density functional theory with B3LYP 6-311G**basis set. The electronic and vibrational properties of MgxZn7-xO7 wurtzoids, were investigated, including energy gaps, bond lengths, spectral properties, such like infrared spectra and Raman. IR and Raman spectra were compared with experimental longitudinal optical modes frequency results. The theoretical results agree well with experiments and previous data. It has been found that the energy gap is increasing with the increased Mg concentration, and that the longitudinal optical position exposes a UV shift movement with an increase in the concentration.

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Publication Date
Sat Jan 01 2022
Journal Name
The 2nd Universitas Lampung International Conference On Science, Technology, And Environment (ulicoste) 2021
Investigation of the vibrational spectral and electronic properties for ZnxBe7-xO7 wurtzoid via DFT approximation
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Publication Date
Wed Oct 01 2014
Journal Name
2014 44th European Microwave Conference
A low magnetic bias sub-millimetre wave semiconductor junction circulator
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