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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 26 2021
Journal Name
Chemical Papers
DFT, anticancer, antioxidant and molecular docking investigations of some ternary Ni(II) complexes with 2‑[(E)‑[4‑(dimethylamino) phenyl]methyleneamino]phenol
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The biological activities of some ternary nickel complexes with a Schiff base obtained from 4-dimethylaminobenzaldehyde and 2-aminophenol have been reported. The Schiff base ( HL1) acts as a primary ligand whereas, anthranilic acid ( HL2), 2-nitroaniline ( HL3), alanine ( HL4) and histidine ( HL5) act as secondary ligand or co-ligand. The anticancer activity of these compounds was studied against human colon carcinoma (HCT-116), human hepatocellular liver carcinoma (HEPG-2) and human breast carcinoma (MCF-7) cell lines. As per the results, the compounds were active against the cell lines. The antioxidant activity of the same compounds was evaluated using DPPH (1,1-diphenyl-2-picryl-hydrazyl) radical scavenging and compared with ascorbic aci

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Publication Date
Fri Dec 01 2023
Journal Name
Iraqi Journal Of Physics
Gas Sensor for Hazardous Nitrogen Dioxide Based on TiO2 Nanotube Synthesis via Electrochemical Method
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Because of the quick growth of electrical instruments used in noxious gas detection, the importance of gas sensors has increased. X-ray diffraction (XRD) can be used to examine the crystal phase structure of sensing materials, which affects the properties of gas sensing. This contributes to the study of the effect of electrochemical synthesis of titanium dioxide (TiO2) materials with various crystal phase shapes, such as rutile TiO2 (R-TiO2NTs) and anatase TiO2 (A-TiO2NTs). In this work, we have studied the effect of voltage on preparing TiO2 nanotube arrays via the anodization technique for gas sensor applications. The results acquired from XRD, energy dispersion spectro

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Publication Date
Fri Dec 01 2023
Journal Name
Iraqi Journal Of Physics
Gas Sensor for Hazardous Nitrogen Dioxide Based on TiO2 Nanotube Synthesis via Electrochemical Method
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Because of the quick growth of electrical instruments used in noxious gas detection, the importance of gas sensors has increased. X-ray diffraction (XRD) can be used to examine the crystal phase structure of sensing materials, which affects the properties of gas sensing. This contributes to the study of the effect of electrochemical synthesis of titanium dioxide (TiO2) materials with various crystal phase shapes, such as rutile TiO2 (R-TiO2NTs) and anatase TiO2 (A-TiO2NTs). In this work, we have studied the effect of voltage on preparing TiO2 nanotube arrays via the anodization technique for gas sensor applications. The results acquired from XRD, energy dispersion spectroscopy (EDX), and field emission scanning electron microscopy

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Publication Date
Fri Apr 21 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees22fr
Modified x-ray analysis size strain plot method to determine the lattice stress and strain energy density of calcium titan oxide (CaTiO3) nanoparticles
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In this research, the size strain plot method was used to estimate the particle size and lattice strain of CaTiO3 nanoparticles. The SSP method was developed to calculate new variables, namely stress, and strain energy, and the results were crystallite size (44.7181794 nm) lattice strain (0.001211), This method has been modified to calculate new variables such as stress and its value (184.3046308X10-3Mpa) and strain energy and its value (1.115833287X10-6 KJm-3).

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Publication Date
Mon Oct 07 2024
Journal Name
Semiconductor Science And Technology
A facile method of deriving solar selective nickel-cobalt oxide thin films via spraying process
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Abstract<p>The present study focuses on synthesizing solar selective absorber thin films, combining nanostructured, binary transition metal spinel features and a composite oxide of Co and Ni. Single-layered designs of crystalline spinel-type oxides using a facile, easy and relatively cost-effective wet chemical spray pyrolysis method were prepared with a crystalline structure of M<sub>x</sub>Co<sub>3−x</sub>O<sub>4</sub>. The role of the annealing temperature on the solar selective performance of nickel-cobalt oxide thin films (∼725 ± 20 nm thick) was investigated. XRD analysis confirmed the formation of high crystalline quality thin films with a crystallite si</p> ... Show More
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Publication Date
Tue Feb 18 2025
Journal Name
Proceedings Of The 3rd International Conference On Engineering And Innovative Technology
Study the effect of nano vibration amplitude on the electromagnetic interaction of CMC structure
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Vibration is a source of energy that can be beneficial or harmful based on the application. Vibration can affect the function of any structure; however, Ceramic matrix composite (CMC) is one of these structures. Whereby less studies have been concentrated on study its function specially when electromagnetic wave (microwave) exposed on its surface to perform its designed function. To address this concept, SiC composite has been fabricated which is designed to have a transparent characteristics to microwave. External vibration had been applied on its surface to monitor how much influence could nanoscale amplitude vibration damage the microwave interaction. The source of vibration was applied from piezoelectric and the vibration was monitored

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Publication Date
Sat Oct 01 2016
Journal Name
International Communications In Heat And Mass Transfer
Study of synthesis, stability and thermo-physical properties of graphene nanoplatelet/platinum hybrid nanofluid
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In the present study a new synthesis method has been introduced for the decoration of platinum(Pt) on the functionalized graphene nanoplatelet (GNP) and also highlighted the preparation method of nanofluids. GNP–Pt uniform nanocomposite was produced from a simple chemical reaction procedure, which included acid treatment for functionalization of GNP. The surface characterization was performed by various techniques such as XRD, FESEMand TEM. The effective thermal conductivity, density, viscosity, specific heat capacity and stability of functionalized GNP–Pt water based nanofluids were investigated in different instruments. The GNP–Pt hybrid nanofluids were prepared by dispersing the nanocomposite in base fluid without adding any surfac

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Study of Density Distribution in Entrained Plasma
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A theoretical investigation is carried out to study the effect of a pencil electron beam propagating inside the plasma region determining the hydrodynamic densities distribution with the aid of numerical analysis finite deference method (FDM).The plasma is generated and trapped by annular electron beams of fixed electron density 1x1014 m-3. The result of the study shows that the hydrodynamic density behaves as the increase in pencil electron beam. The hydrodynamic density ratio goes to more than double as the increase in pencil electron beam density to 1x1018 m-3.

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Publication Date
Fri Oct 11 2019
Journal Name
Journal Of The College Of Education For Women
The Symbolic Interaction of the Kindergarten
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The Symbolic Interaction of the Kindergarten

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Publication Date
Sat Dec 15 2018
Journal Name
Journal Of Baghdad College Of Dentistry
Comparative evaluation of the radiographic density of GuttaFlow® 2 in different obturation techniques using Spiral Computed Tomography
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Background: Ideal root canal obturation depends on many factors; one of them is good sealing of root canal without pores. The aim of this study was to determine the radiographic density of GuttaFlow® 2 with different obturation techniques using spiral computed tomography. Materials and Methods: Forty palatal roots of permanent maxillary first molar were used in this study. Following working length determination, root canal was prepared using rotary PROTAPER universal system. They were randomly divided into four groups of 10 roots each, the groups are Conventional lateral condensation with Apexit Plus sealer, Conventional lateral condensation with GuttaFlow® 2 as a sealer, Soft Core Regular with GuttaFlow® 2 as a sealer and singl

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