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Study the Effect of Oxygen on Coronene Electronic and Spectroscopic Properties via the Density Functional Theory (DFT)
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    The electronic properties (such as energy gap HOMO levels. LUMO levels, density of state and density of bonds in addition to spectroscopic properties like IR spectra, Raman spectra, force constant and reduced masses as a function of frequency) of coronene C24 and reduced graphene oxide C24OX , where x=1-5, were studied.. The  methodology employed was  Density Functional Theory (DFT) with Hybrid function B3LYP and 6-311G** basis sets. The energy gap was calculated for C24 to be 3.5 eV and for C24Ox was from 0.89 to 1.6862 eV  for x=1-5 ,respectively.   These energy gaps values are comparable to the measured gap of Graphene (1-2.2 eV). The spectroscopic properties were  compared with experimental measurements, specifically the longitudinal optical modes which agreed well.

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Publication Date
Fri Mar 01 2019
Journal Name
Al-khwarizmi Engineering Journal
Effect of Grain and Calcinations Kaolin Additives on Some Mechanical and Physical properties on Low Density Polyethylene Composites
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In this work, a composite material was prepared from Low-density polyethylene (LDPE) with different weight percent of grain and calcinations kaolin at temperature of (850oC) using single screw extruder and a mixing machine operated at a temperature between (190-200oC). Some of mechanical and physical properties such as tensile strength, tensile strength at break, Young modulus, and elongation at break, shore hardness and water absorption were determined at different weight fraction of filler (0, 2, 7, 10 and 15%). It was found that the addition of filler increases the modulus of elasticity, elongation at break, shore hardness and impact strength; on other hand, it decreases the tensile strength and tensile strength

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study)
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The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.

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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
Sat Feb 01 2020
Journal Name
Energy Reports
Study of photoemission and electronic properties of dye-sensitized solar cells
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We have investigated the photoemission and electronic properties at the PTCDI molecules interface on TiO2 and ZnO semiconductor by means of charge transition. A simple donor acceptor scenario used to calculate the rate for electron transfer of delocalized electronics in a non-degenerately TiO2 and ZnO electrodes to redox localized acceptors in an electrolytic. The dependent of electronic transition rate on the potential at contact of PTCDI with TiO2 and ZnO semiconductors, it has been discussion using TiO2 and ZnO electrodes in aqueous solutions. The charge transfer rate is determining by the overlapping electronic coupling to the TiO2 and ZnO electrodes, the transition energy, potential and polarity media within the theoretical scenario of

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Publication Date
Sun Jul 30 2023
Journal Name
Iraqi Journal Of Science
IR Spectra of Entrance and Exit Channels of Methane Molecule and Oxygen Atom Reaction at MP2 Theory
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     IR spectra of entrance and exit channels of methane and radical oxygen reaction are predicted in the ground state energy. Ab initio calculations at perturbation theory (MP2) with Dunning correction- consistent basis set (aug-cc-pVDZ) have been used. The calculations predicted structures, vibrational frequencies and potential energy surface. Three van der Waals minima from three adiabatic potential energy surfaces have been predicted in entrance and exit channels. Vibration frequency of 3209 cm-1 and 3212 cm-1 of C-H stretching in entrance structures are predicted while O-H vibrational frequency is predicted to be at 3673 cm-1 in the other channel. The lowest energy structure in entrance

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Publication Date
Sat Jul 01 2017
Journal Name
Energy Procedia
The effect of sunlight on medium density polyethylene Water pipes
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Publication Date
Tue Dec 01 2020
Journal Name
Minar International Journal Of Applied Sciences And Technology
Electron density spectroscopic measurement in Al laser induced plasma
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Plasma generated by a 1064 nm pulsed Nd: YAG laser with pulse duration of 10 ns concentrated onto an Al solid target under vacuum pressure was examined spectroscopically. The temperature and electron density specifying the plasma were measured by time-resolved spectroscopy of neutral atom and ion line emissions in the time period range of 300–2000 ns. An echelle spectrograph is utilized to appear the plasma emission lines. The temperature was obtained using the spectral line comparison method and the electron density was calculated using the Stark Broadening (SB) method. The electron density was characterized as a function of laser pulse energy. The time range where the plasma is optically thin and is also in local thermodynamic equilibri

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Publication Date
Fri Jan 01 2021
Journal Name
Aip Conference Proceedings
Comparison effect of violet and red laser irradiation on the structural properties of mawsonite Cu6Fe2SnS8 [CFTS] thin films deposited via (SCSPT)
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Publication Date
Tue Jan 08 2019
Journal Name
Iraqi Journal Of Physics
The effect of current density on the structures and photoluminescence of n-type porous silicon
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Porous silicon (PS) layers were formed on n-type silicon (Si) wafers using Photo- electrochemical Etching technique (PEC) was used to produce porous silicon for n-type with orientation of (111). The effects of current density were investigated at: (10, 20, 30, 40, and50) mA/cm2 with etching time: 10min. X-ray diffraction studies showed distinct variations between the fresh silicon surface and the synthesized porous silicon. The maximum crystal size of Porous Silicon is (33.9nm) and minimum is (2.6nm) The Atomic force microscopy (AFM) analysis and Field Emission Scanning Electron Microscope (FESEM) were used to study the morphology of porous silicon layer. AFM results showed that root mean square (RMS) of roughness and the grain size of p

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Publication Date
Sun Sep 30 2001
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Effect of Velocity and Temperature on Mass Transfer of Oxygen in Corrosion Processes
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