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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 15 2024
Journal Name
International Journal Of Religion
The Theory of Quantity in Measures and Scales a Comparative Jurisprudential Study
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Every body has a size and mass that distinguishes it from others and makes it different from others. Some of these bodies are huge and large in size, and some are small and light in weight. Among these masses and bodies are some that are dealt with by their size and weight, each according to its quantity, weight, and cheapness. This is why they created quantities by which these weights and quantities could be estimated, so they used measures and weights for that. Objectives: The research aims to know some measures and weights, such as the wife’s maintenance, the amount of zakat, etc.I found it to be a widely spread topic, and widely used in the folds of jurisprudence. During my reading of jurisprudence books, I found jurists using many qu

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Publication Date
Mon Nov 08 2021
Journal Name
Physica Scripta
Adsorption of the eosin yellow dye by nickel oxide nanoparticles catalyzes via oxalate co-precipitation method: isotherm, kinetic and thermodynamic studies
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Publication Date
Mon Jul 01 2019
Journal Name
Ceramics International
Surface structural features and optical analysis of nanostructured Cu-oxide thin film coatings coated via the sol-gel dip coating method
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Publication Date
Fri Dec 23 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Plant-derived Molecules for the Treatment of Tuberculosis: A Review
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Synthetic anti-TB drugs are being used to treat tuberculosis (TB) as they are effective, however, they are accompanied by many side effects. The disease has remained largely uncured till date. The use of plant extracts or phytochemicals along with the anti-TB drugs is a very attractive strategy to make the treatment more effective as phytochemicals have no side-effects, are much less toxic than synthetic anti-TB drugs, are safe to use and most importantly, do not produce resistant strains as opposed to synthetic anti-TB drugs. Approximately 420,000 plant species have been identified globally and among them only a few have been explored for their therapeutic potential. Traditional medicine in different parts of the world has employed crud

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Publication Date
Mon Jun 04 2018
Journal Name
Baghdad Science Journal
Disturbance of Arginase Activity and Nitric Oxide Levels in Iraqi Type 2 Diabetes Mellitus
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This study is an attempt to find whether arginine metabolism dysregulation by arginase activity is related to hyperglycemia, followed by changes in nitric oxide (NO) generation in type 2 diabetic patients. This study includes 42 control subjects (Group I), and 92 Iraqi patients with type 2 diabetes mellitus (T2DM). The patient group was subdivided into two groups: Group II (54) with T2DM only and Group III (38) with T2DM and dyslipidemia (who were treating with atorvastatin along with diabetes treatment). The samples were obtained to measure arginase activity and NO levels. Serum arginase activity increased significantly in patients(groupII and groupIII) compared to control group. While serum NO level was significantly lower in diabetic pa

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Publication Date
Wed Jan 28 2026
Journal Name
Journal Of Physical Education
Analyzing the Reality of the Human and Financial Capabilities of Managing Basketball Sports Tournaments in Iraq from the Central Iraqi Federation, sub-federations, Referees, Premier League teams’ Point of View
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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
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
Wed Jun 01 2022
Journal Name
Canadian Journal Of Chemistry
Hydrogenation of pyridine and hydrogenolysis of piperidine over $γ$-Mo2N catalyst: a DFT study
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Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (–45.3 kcal/mol). Over a nitr

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Publication Date
Thu Mar 15 2018
Journal Name
Journal Of Baghdad College Of Dentistry
In vitro Performance of Polymethyl–methacrylate with Ultra High Density Poly Ethylene Fiber and Nano Zirconium Oxide Particles Composite
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Background: Poly (methyl methacrylate) has been widely utilized for fabrication of dentures for many years as it has good advantages but not achieved all demands of the mechanical properties such as low transverse strength, low impact strength, low surface hardness, high water solubility and high water sorption. Material and method: To provide bonding between ZrO2 nanoparticles and PMMA matrix, the ZrO2 Nano-fillers were surface-treated with a saline coupling agent. Plasma surface treatment of polyethylene (PE) fiber was done to change surface fiber by using DC- glow discharge system. For characterization of interring any functional groups, the (FTIR) spectrum were done .then the mechanical properties studied to choose the appropriate perc

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