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.
The current study uses the flame fragment deposition (FFD) method to synthesize carbon nanotubes (CNTs) from Iraqi liquefied petroleum gas (LPG), which is used as a carbon source. To carry out the synthesis steps, a homemade reactor was used. To eliminate amorphous impurities, the CNTs were sonicated in a 30 percent hydrogen peroxide (H2O2) solution at ambient temperature. To remove the polycyclic aromatic hydrocarbons (PAHs) generated during LPG combustion, sonication in an acetone bath is used. The produced products were investigated and compared with standard Multi-walled carbon nanotube MWCNTs (95%), Sigma, Aldrich, using X-ray diffraction (XRD), thermo gravimetric analysis (TGA), Raman spectroscopy, scanning el
... Show MoreNano-silver oxide thin films with high sensitivity for NH3 gas were deposited on glass substrates by the chemical bath deposition technique. The preparations were made under different values of pH and deposition time at 70áµ’ C, using silver nitrate AgNO3 and triethanolamine. XRD analysis showed that all thin films were
polycrystalline with several peaks of silver oxides such as Ag2O, AgO and Ag3O4, with an average crystallite size that ranged between 31.7 nm and 45.8 nm, depending on the deposition parameters. Atomic force microscope (AFM) technique illustrated that the films were homogenous with different surface roughness and the
grain size ranged between 55.69 nm and 86.23 nm. The UV-Vis spectrophotometer showed that the op
The current research aims to analyze the content and and make a comparison based on the theory of art education as an organized cognitive area D.B.A.E. The researcher started by making a comparison followed by analysing the content to design a philosophical framework for content. He used these steps as starting point to study the comparison and some elements of art education due to the modern theories at the third intermediate stage in both Iraq and Egypt in light of the art education trend as an organizing cognitive area.
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
... Show MorePolluted water has been considered a critical issue nowadays, threatening the environment and lives of living creatures. Because of technological and industrial advancements, as well as increased social activities of humans in various countries, pollution sources have multiplied. To reduce the impact of this problem, many techniques have been developed in order to reach zero discharge pollution. In the last decade, graphene oxide (GO) - a member of the graphene nanomaterials family, has been the focus of many research efforts in the water treatment sector because of its extraordinary properties. This review highlights the research efforts conducted to investigate GO as a novel adsorbent for water treatment applications and recen
... Show MoreThe corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surfa
... Show MoreEvery 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
... Show MoreBackground: dyspepsia is a common complaint, affecting about 26-41% of the general population. Investigations fail to identify organic cause in 50%–60% of functional dyspepsia. Little informations are available about whether quick eating is one of the risk factors for functional dyspepsia (FD).
Objectives: To study the association between quick eating and FD.
Materials and methods: The study was performed on 132 resident doctors in the medical city/Baghdad, by introducing a questionnaire derived from the Rome III criteria for diagnosis of FD and its subtypes and calculating the average daily meal duration for each one. The subjects were all Arabian, Iraqi, white resident doctors sharing the same type and amount of food. We exclud
In this paper, the deterministic and the stochastic models are proposed to study the interaction of the Coronavirus (COVID-19) with host cells inside the human body. In the deterministic model, the value of the basic reproduction number determines the persistence or extinction of the COVID-19. If , one infected cell will transmit the virus to less than one cell, as a result, the person carrying the Coronavirus will get rid of the disease .If the infected cell will be able to infect all cells that contain ACE receptors. The stochastic model proves that if are sufficiently large then maybe give us ultimate disease extinction although , and this facts also proved by computer simulation.