Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.
Corrosion inhibiting admixtures are unique among other methods to protect reinforced concrete from corrosion damage. In this study, the effect of furfural on the fresh and hardened properties of concrete mixes of 35 and 45 MPa compressive strengths as well as the corrosion inhibition of furfural was evaluated. Furfural was added at different dosages (1, 2 and 3% by weight of cement) with and without superplasticizer (HRWR). Different electrochemical measurements were performed (Half-cell potential, Tafel plot and linear polarization resistance). Electrochemical measurements confirmed that furfural dramatically reduces the rate of corrosion; the inhibition efficiencies were 62.7 and 63.8 % due to 3% furfural addition to 35 and 45MPa-concr
... Show MoreFree Radical Copolymerization of Styrene/ Methyl Methacrylate were prepared chemically under Nitrogen ,which was investigated, in the present of Benzoyl Peroxide as Initiator at concentration of 2 × 10-3 molar at 70 °C, which was carried out in Benzene as solvent to a certain low conversion . FT-IR spectra were used for determining of the monomer reactivity ratios ,which was obtained by employing the conventional linearization method of Fineman-Ross (F-R) and Kelen-Tüdos (K- T). The experimental results showed the average value for the Styrene r1 / Methyl Methacrylate r2 system, Sty r1 = 0.45 , MMA r2 = 0.38 in the (F–R) Method and r1 = 0.49 , r2 = 0.35 in the (K–T) Method, The Results of this indicated show the random distri
... Show MoreVisible-light photodetectors constructed Fe2O3 were manufactured effectively concluded chemical precipitation technique, films deposited on glass substrate and Si wafer below diverse dopant (0,2,4,6)% of Cl, enhancement in intensity with X-ray diffraction analysis was showed through favored orientation along the (110) plane, the optical measurement presented direct allowed with reduced band gap energies thru variation doping ratio , current–voltage characteristics Fe2O3 /p-Si heterojunction revealed respectable correcting performance in dark, amplified by way of intensity of incident light, moreover good photodetector properties with enhancement in responsivity occurred at wavelength between 400 nm and 470 nm.
Electronic properties including (bond length, energy gap, HOMO, LUMO and density of state) as well as spectroscopic properties such like infrared, Raman scattering, force constant, reduced mass and longitu- dinal optical mode as a function of frequency are based on size and concentration of the molecular and nanostructures of aluminum nitride ALN, boron nitride BN and AlxB7-XN7 as nanotubes has calculated using Ab –initio approximation method dependent on density functional theory and generalized gradient approximation. The geometrical structure are calculated by using Gauss view 05 as a complementary program. Shows the energy gap of ALN, BN and AlxB7-XN7 as a function of the total number of atoms , start from smallest molecule to reached
... Show MoreThe compound [K1] was synthesized from the reaction of dichloromethane with linear alkyl benzene (Lab9) using ethanol as a solvent, and from(chloro methyl)-4-nonylbenzene) [K1] it was possible to synthesize the compound Z(4-(nonan-3-yl)phenyl) methane amine) [K2] containing the amine group by synthesized from [K2] reaction with appropriate phenolic aldehydes and using Ethanol as a solvent in the preparation of vinyl chloride4-(((4-nonylbenzyl)imino)methyl)phenol-4-(((4-nonylbenzyl)imino methyl)benzene-1,3diol) [K3-K4] bases has been used. Preparation of a number of Phenolic polymers4-(2- hydroxy-3.5-dimethylbenzyl)-2-methyl-6-(((4-4-(2hyroxy-3, 5-dimethylbenzyl)-2-methyl-6(((4 nonylbenzyl) imino) methyl) benzene-phenolnonylbenzyl) imino) me
... Show MoreBunium is one of the interested genus that grow in different region of Iraq, it is within the family Umbelliferae (Apiaceae), and the species within this family have a considerable fruit characteristics. The species that were chosen in this study are: B. brachyactis (Post) H. Wolff, B. caroides (Boiss.) Hausskn. Ex Bornm., B. chaerophylloides (Regel& Schmalh.) Drude, B. rectangulum Boiss. & Hausskn., B. verruculosum C.C.Towns. and B. avromanum (Boiss.& Hausskn) Drude., the study found that the fruits of these species have 5 protrusions different in size but all have the same number of vittae, but some are semiler in size and some are not, the number of vascular element are varied between these species, anatomical charact
... 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 MoreAlloy of (HgTe) has been prepared succesful in evacuated qurtz ampoule at pressure 4×10-5torr, and melting temperature equal to 823K for five days. Thin films of HgTe of thickness 1μm were deposited on NaCl crystal by thermal evaporation technique at room temperature under vacuum about 4×10-5torr as well as investiagtion in the optical porperties included (absorption coefficient , energy gap) of HgTe films and The optical measurements showed that HgTe film has direct energy gap equal to 0.05 eV. The optical constants (n, k, εr, εi) have been measured over will range (6-28)μm.
Background: Recent implant surgical approach aims to cause less trauma, invasiveness and pain as much as possible and to reduce patient and surgeon discomfort, time of surgery and time needed for functional implant loading. Flapless surgical techniques considered recently as one of the most popular techniques that may achieve these aims especially enhancing osseointegration and subsequently implant stability within less time than the traditional flapped surgical technique. So this study aimed to make a comparison between flapped and flapless surgical techniques in resulted implant stability according to resonance frequency analysis RFA and in duration of surgical operation. Materials and methods: A total of 26 patients with 41 implants (o
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