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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
Tue Jan 01 2019
Journal Name
Open Access Journal Of Chemistry
Gas Storage and Separation in Metal Organic Frameworks
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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of Engineering
Gas Adsorption and Storage at Metal-Organic Frameworks
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Dry gas is considered one of the most environmentally friendly sources of energy. As a result, developing an efficient strategy for storing this gas has become essential. In this work, MOF-199 was synthesized and characterized in order to investigate the MOF-199 in dry gas adsorption using a built-in volumetric system (methane, ethane, and propane from Basrah gas company). The MOF-199 (metal organic framework) was synthesized using the solvothermal method at 373K for 24h, and then it was characterized. The dry gas adsorption on MOF-199 was studied under various conditions (adsorbent dosage, contact time, temperature, and pressure). The isothermal adsorption of the dry gas had been studied on MOF-199 using two types of mo

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Publication Date
Tue Jan 01 2019
Journal Name
Open Access Journal Of Chemistry
Gas Storage and Separation in Metal Organic Frameworks
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Publication Date
Sun Nov 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Pump-Probe Technique to Study of the All-Optical Switching Properties of Copper Phthalocyanine Thin Film prepared via Pulsed laser deposition
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Abstract<p>Z-scan has been utilized for studying the non-linear properties and optical limiting behaviors of the dye Copper Phthalocyanine thin films. The refractive index is negative, which indicates a self-defocusing behavior and non-linear absorption coefficient (<italic>β</italic>) of CuPc is a positive sign is a result of RSA. The optical switching behaviors of dye have been researched with the use of the method of the pump-probe with 9ns Q-Switched Nd: YAG laser at pump beam equal to 532 nm and a probe beam equal to 630nm Diode laser. The thin films of copper Phthalocyanine also reflect a significant limiting of the optical power of CW laser with an adequate threshold of the opt</p> ... Show More
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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Synthesis and Characterization of N-((6-substituted - Benzothiazol-2-Y)succunamic acid.3-(6-substituted-benzothiazol-2-Y1)-Carbamoyl Prorionyl Chloride and study of thier Biological effects
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Twelve N-(6-sustirured benzothanol-2-y1) succinamic acids and 3-(6-substitted benzonathol-2-y1)-carbamoyl propionyl chloride were synthesized in good yields from reaction of benzonathol2-yl)

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Publication Date
Wed Jun 27 2018
Journal Name
Iraqi Journal Of Science
The Transition Tectonic Zone Between the Two Parts of the Platform in Iraq: A Review Study
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The changes of the tectonic boundary locations between the stable and unstable shelf on different version of the tectonic maps of Iraq is discussed. It is found that the location of the boundary varies due to philosophy and the type of the geological parameters. It is used the stratigraphic, geophysical, structural, geochemical, hydrological and others information in delineating the boundary. The deep crustal structures obtained by using gravity data show that the boundary shifted toward the west by about 100 km in southern Iraq. According to the review, and when taking in consideration all the geological and geophysical parameters from the lower crust to the earth surface, it is believed that the boundary is not a line but it is a tecto

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Publication Date
Mon Feb 04 2019
Journal Name
Journal Of The College Of Education For Women
The effectiveness of teaching the theory of TRIZ in expressive performance and the development of creative thinking among preparatory school students
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The current research aims to find out (the effectiveness of teaching TRIZ theory in the expressive performance and the development of creative thinking among preparatory school students)
To achieve this, the researcher adopted on an experimental design is located in women with partial seizure experimental designs field in order to achieve the goals of the research, has sample consisted of two divisions seminars Mentzmtin in junior high school Diyala for Boys, and divided the sample of (60) called on the two groups, the first pilot of ( 30) student, and the other officer and number (30), student, and studied researchers experimental group theory TRIZ, while he studied the officer in the traditional manner, the researcher conducted a pa

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Publication Date
Wed Mar 01 2023
Journal Name
Baghdad Science Journal
Momentum Ranking Function of Z-Numbers and its Application to Game Theory
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After Zadeh introduced the concept of z-number scientists in various fields have shown keen interest in applying this concept in various applications. In applications of z-numbers, to compare two z-numbers, a ranking procedure is essential.  While a few ranking functions have been already proposed in the literature there is a need to evolve some more good ranking functions.  In this paper, a novel ranking function for z-numbers is proposed- "the Momentum Ranking Function"(MRF). Also, game theoretic problems where the payoff matrix elements are z-numbers are considered and the application of the momentum ranking function in such problems is demonstrated.

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Publication Date
Sun Dec 01 2002
Journal Name
Iraqi Journal Of Physics
Preparation of thin films of SiCN from gas-phase reaction induced by TEA-CO2 laser and study of their optical properties
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In this paper, silicon carbonitried thin films were prepared by the method of photolysis of the silane (SiH4) and ethylene (C2H4) gases, with and without ammonia gas (NH3), which is represented by the ratio between the (PNH3) and (PSiH4 + PC2H4 + PNH3), (which assign by the letter X), X has the values (0, 0.13, 0.33). This method carried out by using TEA-CO2 laser, on glass substrate at (375 oC), deposition rate (0.416-0.833) nm/pulse thin film thickness of (500-1000) nm. The optical properties of the films were studied by using Absorbance and Transmittance spectrums in wavelength range of (400-1100) nm, the results showed that the electronic transitions is indirect and the energy gap for the SiCN films increase with increasing of nitrog

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Publication Date
Sun Nov 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
The effect of using Nano iron oxide in radiological shielding
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Abstract<p>In this study, some attenuation parameters of gamma shields were studied. This shields consisting of composite materials of Unsaturated polyester as a base material and Nano iron oxide (Fe<sub>2</sub>O<sub>3</sub>) and, micro iron (Fe) as reinforcement materials at different percentages (1, 3,5,7and 9)wt%, and with different thickness (1, 1.5, 2, 2.5, 3, 3.5and 4) cm. The results showed that the use of nanoparticles is better than the microparticales in the field of radiation shielding. It has been shown that the values of attenuation parameters of gamma it bitter in the case of nanoparticles than case of the use of micro material.</p>
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