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Effect of reduced graphene oxide hybridization on ZnO nanoparticles sensitivity to NO2 gas: A DFT study
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In the present work, a density functional theory (DFT) calculation to simulate reduced graphene oxide (rGO) hybrid with zinc oxide (ZnO) nanoparticle's sensitivity to NO2 gas is performed. In comparison with the experiment, DFT calculations give acceptable results to available bond lengths, lattice parameters, X-ray photoelectron spectroscopy (XPS), energy gaps, Gibbs free energy, enthalpy, entropy, etc. to ZnO, rGO, and ZnO/rGO hybrid. ZnO and rGO show n-type and p-type semiconductor behavior, respectively. The formed p-n heterojunction between rGO and ZnO is of the staggering gap type. Results show that rGO increases the sensitivity of ZnO to NO2 gas as they form a hybrid. ZnO/rGO hybrid has a higher number of vacancies that can be used to attract oxygen atoms from NO2 and change the resistivity of the hybrid. The combined reduction of oxygen from NO2 and NO can give a very high value of the Gibbs free energy of reaction that explains the ppb level sensitivity of the ZnO/rGO hybrid. The dissociation of NO2 in the air reduces the sensitivity of the ZnO/rGO hybrid at temperatures higher than 300 ̊C.

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Publication Date
Wed Jan 01 2020
Journal Name
Indian Journal Of Forensic Medicine And Toxicology
Mouse hepatocellular carcinoma sensitivity to cisplatin and docetaxel and analysis of related proteins
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Publication Date
Wed Jan 01 2020
Journal Name
Annals Of Tropical Medicine And Public Health
Effects of ZnO NPS on Streptococcus pyogenes in vivo
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In vivo study revealed that ZnO nanoparticles treatment of Streptococcus SPP contaminated injured skin showed good prognosis and good healing process include complete regeneration of the epithelial cells of the epidermis and increase of cellulartiy of the dermal content compared with untreated group. In conclusion, treatment of S. pyogenes infected skin with Zinc oxide nanoparticles concentration (2 mg/ml) limit the skin damage and localized the lesion to the incision site with good healing process

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Publication Date
Sun Dec 31 2000
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Adsorption of NO2/N2O4 into Water and Dilute Nitric Acid in a Double Stirrer Adsorber
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Publication Date
Fri Feb 01 2019
Journal Name
Journal Of Physics: Conference Series
Study the Electronic Properties of Boron Nitride Diamondiod Nanostructure using Ab-initio DFT
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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 Mar 10 2021
Journal Name
Baghdad Science Journal
DFT Calculations and Experimental Study to Inhibit Carbon Steel Corrosion in Saline Solution by Quinoline-2-One Derivative: Carbon Steel Corrosion
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were st

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Publication Date
Tue Jun 01 2021
Journal Name
Baghdad Science Journal
Cobalt Effect on the Growth of Cadmium Oxide Nanostructure Prepared by Spray Pyrolysis Technique
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Spray pyrolysis technique (SPT) is employed to synthesize cadmium oxide nanostructure with 3% and 5% Cobalt concentrations. Films are deposited on a glass substrate at 350 ᵒC with 150 nm thickness. The XRD analysis revealed a polycrystalline nature with cubic structure and (111) preferred orientation. Structural parameters represent lattice spacing, crystallite size, lattice parameter and dislocation density. Homogeneous surfaces and regular distribution of atoms were showed by atomic force microscope (AFM) with 1.03 nm average roughness and 1.22 nm root mean square roughness. Optical properties illustrated a high transmittance more than 85% in the range of visible spectrum and decreased with Co concentration increasing. The absorption

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Publication Date
Wed Nov 08 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment, And Sustainability: Tmrees23fr
Analysis of x-ray diffraction lines of cuprous oxide nanoparticles by using variance analysis method
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In this study, the results of x-ray diffraction methods were used to determine the Crystallite size and Lattice strain of Cu2O nanoparticles then to compare the results obtained by using variance analysis method, Scherrer method and Williamson-Hall method. The results of these methods of the same powder which is cuprous oxide, using equations during the determination the crystallite size and lattice strain, It was found that the results obtained the values of the crystallite size (28.302nm) and the lattice strain (0.03541) of the variance analysis method respectively and for the Williamson-Hall method were the results of the crystallite size (21.678nm) and lattice strain (0.00317) respectively, and Scherrer method which gives the value of c

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Publication Date
Sun Dec 03 2017
Journal Name
Baghdad Science Journal
Effect of the Silver Nanoparticles on the Histology of Albino Mice Ovaries
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The aim of study is to identify the histological changes in ovaries of the albino mice exposed to silver nanoparticles. Sixty adult females were collected and exposures by 4000 p.p.m. and 50-150 nm in size, Females were divided into 3treated groups. The concentration dosage was (1, 1.5 and 2) p.p.m. of silver nanoparticles for 7, 14 and 21 days as exposure periods as well as control group which treated by normal saline. Treated groups appeared different histopathological changes, it is depending on the concentration of silver nanoparticles and the period of exposure. These changes were included congestion in the blood vessels, hemorrhage, hyaline degeneration, fatty degeneration, pyknosis, necrosis as well as fusion of cells in follicula

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Publication Date
Tue Dec 01 2009
Journal Name
Al-khwarizmi Engineering Journal
Studying the Factors Effect on the Flowability of (ZnO – CuO/ Al2O3) Catalyst with Blending of Different Lubricants through Hopper
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One of the most important problems in tablet process is to control the flow of the catalyst through the hopper; Controlling the flow can be done either by changing the size of particles or added the different lubricant (stearic acid, starch, graphite) or blending of different lubricants. The study showed that we can control (increase or decrease) on the flow of the catalyst through the hopper by blending different lubricants for the constant percentage. The flow increasing when particles size (0.6 mm) and then decrease with or without lubricants, no effect on flow when particles size lower than (0.2 mm) with use that lubricants, and good flow on (0.4 mm) when use stearic acid and starch.

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