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Sensitivity of SnO2 nanoparticles/reduced graphene oxide hybrid to NO2 gas: A DFT study
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Abstract<p>The sensitivity of SnO<sub>2</sub> nanoparticles/reduced graphene oxide hybrid to NO<sub>2</sub> gas is discussed in the present work using density functional theory (DFT). The SnO<sub>2</sub> nanoparticles shapes are taken as pyramids, as proved by experiments. The reduced graphene oxide (rGO) edges have oxygen or oxygen-containing functional groups. However, the upper and lower surfaces of rGO are clean, as expected from the oxide reduction procedure. Results show that SnO<sub>2</sub> particles are connected at the edges of rGO, making a p-n heterojunction with a reduced agglomeration of SnO2 particles and high gas sensitivity. The DFT results are in good agreement with the experimental characterization of both SnO<sub>2</sub> and rGO using energy gap and XPS values. Gibbs free energy, enthalpy, and entropy of the various considered reactions are calculated. Results show that the sensitivity of the rGO/SnO<sub>2 </sub>hybrid to NO<sub>2</sub> gas is the result of the interplay of the dissociation and oxidation reactions of NO<sub>2</sub> gas.</p>
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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
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
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
Mon Jun 22 2020
Journal Name
Baghdad Science Journal
Studying the Effect of Magnesium Oxide Nanoparticles Prepared on the Surface of Poly Methyl Methacrylate
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          In this paper, magnesium oxide nanoparticles (MgO NPS) have been prepared and characterized and its concentration effect has been studied on polymers surface (MgO NPS). The results showed that the degradation of poly methyl methacrylate increased when using such metal oxide. The results also showed that the metal oxide increased the degradation of poly methyl methacrylate. X-ray diffraction, scanning electron microscopy, atomic force microscopy were used to study the morphological characteristics and size of nano MgO particles analysis.  Films were prepared by mixing the different masses of MgO NPS (0.025, 0.05, 0.1, 0.2 and 0.4) % with a polymer solution ratio (W/V) 7 %. Photo-

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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Effect of Biosynthesized Zinc oxide Nanoparticles on Phenotypic and Genotypic Biofilm Formation of Proteus mirabilis
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Proteus mirabilis is considered as a third common cause of catheter-associated urinary tract infection, with urease production, the potency of catheter blockage due to the formation of biofilm formation is significantly enhanced. Biofilms are major virulence factors expressed by pathogenic bacteria to resist antibiotics; in this concern the need for providing new alternatives for antibiotics is getting urgent need, This study aimed to explore whether green synthesized zinc oxide nanoparticles (ZnO NPs) can function as an anti-biofilm agent produced by P.mirabilis. Bacterial cells were capable of catalyzing the biosynthesis process by producing reductive enzymes. The nanoparticles were synthesized from cell free

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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 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
Wed May 29 2019
Journal Name
Indian Journal Of Physics
Effect of lasing energy on the structure and optical and gas sensing properties of chromium oxide thin films
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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
Thu Nov 01 2012
Journal Name
Ijcsi International Journal Of Computer Science
Implementing a novel approach an convert audio compression to text coding via hybrid technique
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Compression is the reduction in size of data in order to save space or transmission time. For data transmission, compression can be performed on just the data content or on the entire transmission unit (including header data) depending on a number of factors. In this study, we considered the application of an audio compression method by using text coding where audio compression represented via convert audio file to text file for reducing the time to data transfer by communication channel. Approach: we proposed two coding methods are applied to optimizing the solution by using CFG. Results: we test our application by using 4-bit coding algorithm the results of this method show not satisfy then we proposed a new approach to compress audio fil

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