Density Functional Theory (DFT) method of the type (B3LYP) and a Gaussian basis set (6-311G) were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) at the equilibrium geometry of the Di and Tetra-rings layer (6, 0) zigzag single wall carbon nanotubes (SWCNTs) by using Gaussian-09 program. Both were found to have the same symmetry of D6d point group with C--C bond alternation in all tube rings (for axial bonds, which are the vertical C--Ca bonds in rings layer and for circumferential bonds C—Cc in the outer and mid rings bonds). Assignments of the modes of vibration IR active and inactive vibration frequencies (symmetric and asymmetric modes) based on the image modes applied by the Gaussian 09 display. The whole relations for the vibration modes were also done including nCH stretching, nC--C stretching, δCH, δring (δC--C--C) deformation in plane of the molecule) and gCH, gring (gC--C--C) deformation out of plane of the molecule. The assignment also included modes of puckering, breathing and clock-anticlockwise bending vibrations.
Iraqi siliceous rocks were chosen to be used as raw materials in this study which is concern with the linear shrinkage and their related parameters. They are porcelinite from Safra area (western desert) and Kaolin Duekla, their powders were mixed in certain percentage, to shape compacts and sintered. The study followed with thermal and chemical treatments, which are calcination and acid washing. The effects on final compact properties such as linear shrinkage were studied. Linear shrinkage was calculated for sintered compacts to study the effects of calcination processes, chemical washing, weight percentage, sintering processes, loading moment were studied on this property where the compacts for groups is insulating materials.
Linear
Synthesis of new nucleoside analogues of the type : 3¢ , 3¢ - gem – di – C – nitromethly , expected to have useful application in the chemotherapeutic treatment of AIDS , cancer and microbial infections. The synthesis involved the condensation of the appropriate sugar derivative ( i.e . 3¢ , 3¢ – gem – di – C – nitromethly – 1– ribofuranose ) with nitrogen bases , such as , uracil and theophllin following a multi step scheme starting from diacetone golucose (1) (scheme 1) .The prepared compound were identified by spectroscopic methods ; ir , mass , 1H and 13C nmr.
An experimental investigation of the variation of argon discharge current with a glow and afterglow time intervals of a square discharge voltage was carried out at low pressure (6-11 mbar). The discharge was created between two circular metal electrodes of diameter (7.5 cm), separated horizontally by a distance (10 cm) at the two ends of a Pyrex cylindrical tube. A composite of two Gaussian functions has been suggested to fit and explain the variation graphs clearly. It is shown that the necessary times of glow and afterglow needed to attain a maximum discharge current are (70 us) and (60 us), respectively. The discharge current is observed to drop to the lowest value when the two times are serially longer than (85 us) and (72 u
... Show MoreDouble-layer micro-perforated panels (MPPs) have been studied extensively as sound absorption systems to increase the absorption performance of single-layer MPPs. However, existing proposed models indicate that there is still room for improvement regarding the frequency bands of absorption for the double-layer MPP. This study presents a double-layer MPP formed with two single MPPs with inhomogeneous perforation backed by multiple cavities of varying depths. The theoretical formulation is developed using the electrical equivalent circuit method to calculate the absorption coefficient under a normal incident sound. The simulation results show that the proposed model can produce absorption coefficient with wider absorption bandwidth compared w
... Show MoreMaximum values of one particle radial electronic density distribution has been calculated by using Hartree-Fock (HF)wave function with data published by[A. Sarsa et al. Atomic Data and Nuclear Data Tables 88 (2004) 163–202] for K and L shells for some Be-like ions. The Results confirm that there is a linear behavior restricted the increasing of maximum points of one particle radial electronic density distribution for K and L shells throughout some Be-like ions. This linear behavior can be described by using the nth term formula of arithmetic sequence, that can be used to calculate the maximum radial electronic density distribution for any ion within Be like ions for Z<20.
Algae have been used in different applications in various fields such as the pharmaceutical industry, environmental treatments, and biotechnology. Studies show that the preparation of nanoparticles by a green synthesis method is a promising solution to many medical and environmental issues. In the current study, the green alga Stigeoclonium attenuatum (Hazen) F.S. Collins 1909 was isolated and identified from the Al-Hillah River (Governorate of Babylon) in the middle of Iraq. The green synthesis by the aqueous extract of algae was used to prepare the nanoflakes of ZnO. Nanoflakes of ZnO are characterized by X-Ray diffraction (XRD) and scanning electron microscope (SEM) with flakes shape and dimensions ranging be
... Show MoreThe study involved preparing a new compound by combining Schiff bases generated from compounds for antipyrine, including lanthanide ions (lanthanum, neodymium, erbium, gadolinium, and dysprosium). The preparation of the ligand from condensation reactions (4-antipyrinecarboxaldehyde with ethylene di-amine) at room temperature, and was characterization using spectroscopic and analytical studies ( FT-IR, UV-visible spectra, 1H-NMR, mass spectrometry, (C.H.N.O), thermogravimetric analysis (TGA), in addition to the magnetic susceptibility and conductivity measurement of the synthesis complexes, among the results we obtained from the tests, we showed that the ligand behaves with the (triple Valence) lanthanide ions, the multidentate
... Show MoreThe 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, specificall
... Show MoreA total of 37 Staphylococcus epidermidis isolates, isolated from corneal scraping of patients with bacterial keratitis and 20 isolates from healthy eyes (as control) (all isolates, isolated from, Ibn Al- Haietham eye hospital / Baghdad), were tested for slime production, 52.63% of all isolates were positive-slime production (23 isolates from patients and 7 isolates from controls). It was found that positive-slime producing S. epidermidis were exhibited a high resistance to antibiotics as compared to negative-slime producing isolates.