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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
Sun Jun 11 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Quantum Mechanical Study Using the DFT Method of the Structure, Stability and Vibrationalmosion of the Ketones of Cyclopropane
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  In this study a DFT calculation on cyclopropanone, cyclopropandione and cyclopropantrione molecules was performed using the basis function 6-31G ** / MP2 and exchange correlation potential B3-LYP. The results showed that the ground state of all molecules geometry belong to the point group 𝐶2𝑣where a vibronic coupling between the vibrational motion with the electronic ground state in the molecule C3O3 this leads to a reduction in symmetry of the molecule from𝐷3ℎto 𝐶2𝑣, the driving force of this process is accessing to the electronic configuration complies with Hückel aromatic systems with two electrons. Also in this, study the normal modes of vibration, frequencies, intensities and symm

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Publication Date
Sat Apr 01 2023
Journal Name
Earth And Environmental Science
Study Functional Properties of the Isolated Protein from Germinated Mung‏
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The functional properties of the defatted powder and protein isolate of germinated mung bean seeds were studied and the estimation of the amino acids was carried out. The results showed a significant increase in the values of the amino acids leucine, lysine, phenylalanine and valine. The results of studying the functional properties of the protein isolate and defatted powder showed that there were significant differences between the sample The defatted and protein isolate, if the water absorption capacity of the defatted mung powder was 2.5% water/gm protein and the water absorption capacity of the protein isolate was 3%ml water/g protein, the fat binding capacity of the defatted powder was 0.3 ml fat/g protein and the isolate The ratio was

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Publication Date
Fri Jul 05 2019
Journal Name
Digest Journal Of Nanomaterials And Biostructures
Improving sensitivity of In2O3 against NO2 toxic gas by loading tin oxide(Article)
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The paper discusses the structural and optical properties of In2O3 and In2O3-SnO2 gas sensor thin films were deposited on glass and silicon substrates and grown by irradiation of assistant microwave on seeded layer nucleated using spin coating technique. The X-ray diffraction revealed a polycrystalline nature of the cubic structure. Atomic Force Microscopy (AFM) used for morphology analysis that shown the grain size of the prepared thin film is less than 100 nm, surface roughness and root mean square for In2O3 where increased after loading SnO2, this addition is a challenge in gas sensing application. Sensitivity of In2O3 thin film against NO2 toxic gas is 35% at 300oC. Sensing properties were improved after adding Tin Oxide (SnO2) to be mo

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Publication Date
Tue Jun 23 2015
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
Preparation Gelatin from Chicken Skin and Study its Functional and sensory Properties.: Preparation Gelatin from Chicken Skin and Study its Functional and sensory Properties.
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This study was carrid out to produce animal gelatin from chicken skin. Gelatin was prepared by the chemical method using HCl 2% and extraction at the temperature degree 70, 80, 90 c° and at the period of time 4, 6, 8 hours, calculated the yield, functional and sensory characteristics were measured at. The result also demonstrated that the produced gelatin have good functional properties in solubility, viscosity, gelling capacity, water absorpation, lipid binding, emulsification. viscosity was higher in gelatin prepared at 70 c° and period of extraction 8 hours and reached 1.0846 cp. Gelatin prepared were featured by highe gelling capacity at 1% for all extraction time periods. The produced gelatin was characterized by good sensory qual

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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
Mon Jan 01 2024
Journal Name
Pharmaceutical Sciences Asia
Effect of sub-minimum inhibitory concentrations of ceftriaxone on the Pseudomonas aeruginosa adhesion to human oral mucosal epithelial cells and biofilm formation to polystyrene in vitro
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Publication Date
Sun Sep 07 2008
Journal Name
Baghdad Science Journal
Measurements of The Spectroscopic Properties of Hydrogen Iodide Molecules
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A calculation have been carried out for determination some of the spectroscopic properties of Hydrogen Iodide HI molecules such as, the intensity of the absorption spectrum as a function of the variation of the temperature ranging from 10 to 1000 K. This study shows that the populations and hence intensity of the molecule increased as the temperature increased. Another determination of the maximum rotational quantum number Jmax of N2 , CO , BrF AgCl and HI molecules has been carried out.

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Publication Date
Thu Jul 01 2010
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
NEW SUB-SPECIES OF CHUKAR PARTRIDGE ALECTORIS CHUKAR (GRAY 1830) (PHASIANIDAE, GALLIFORMES) FROM NORTH EAST OF IRAQ WITH BIOLOGICAL OBSERVATIONS
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Chukar partridge Alectoris chukar (Gray, 1830) is the only species of the 46 species of the genus Alectoris to be found in Iraq. At least there are fourteen subspecies of chukar were described from east Europe, the Middle East and west Asia, two of them were known to be found in Iraq, A.c. Kurdestanica (Meinertzhagen, 1923) from Alpine bio-geographical zone of altitude more than 2000m high, and A.c. werae Zarundny and Loudon, 1904, from the foothills of altitude not more than 400m. In between these two regions, there is another bio-geographical region known as the Irano-toranian zone 400-2000m high. Using morphological, ecological, behavioural, reproduction and hybridization criteria this study discove

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Publication Date
Sat Jan 13 2018
Journal Name
Journal Of Engineering
Comparison Between ESP and Gas Lift in Buzurgan Oil field/Iraq
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Buzurgan oil Field which is located in south of Iraq has been producing oil for five decades that caused production to drop in many oil wells. This paper provides a technical and economical comparison between the ESP and gas lift in one oil well (Bu-16) to help enhancing production and maximize revenue. Prosper software was used to build, match and design the artificial lift method for the selected well, also to predict the well behavior at different water cut values and its effect on artificial lift method efficiency. The validity of software model was confirmed by matching, where the error difference value between actual and calculated data was (-1.77%).

The ESP results showed the durability of ESP regarding th

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Publication Date
Mon Feb 14 2022
Journal Name
Journal Of Educational And Psychological Researches
Comparative between Intermediat Stage Art Education Curriculum in Iraq and Egypt Base on the Contemporary Theory
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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.

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