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.
Asphalt binder is a thermoplastic material that conducts as an elastic solid at lower service temperatures or throughout fast loading rate. At a high temperature or slow rate of loading, asphalt binder conducts as a different liquid. The classical duplication generates a required to assess the mechanical properties of asphalt concrete at the anticipated service temperature to reduce the stress cracking, which happens at lower temperatures, fatigue, and the plastic deformation at higher temperatures (rutting). In this study, an achievement was made to assess the effect of temperature on the mechanical characteristics of asphalt concrete mixes. A total of 132 asphalt concrete samples were attended utilizing two asphalt cement grades (40-50) a
... Show MoreIn this work 2-hydrazino pyrimidine (1) was prepared from 2-mercapto pyrimidine with hydrazine hydrate. Treatment of (1) with active methylene compounds gave 2-(3,5-dimethyl -1 H – Pyrazole-1-yl) pyrimidine , whereas the reaction of (1) with carboxylic anhydride namely maleic anhydride or 1,2,3,6-tetra hydro phthalic anhydride yielded 1-Pyrimidine-2-yl-1,2-dihydro pyridazine-3,6-dione (3) and 2 – Pyrimidin -2-yl -2,3,4 a ,5,8 a – hexahydro phthalazine 1,4 – dione (4) . Reaction of (1) with phenyl isothiocyanate and ethyl chloro acetate afforded 3-Phenyl-1,3-thiazolidine-2,4-dione-2( pyrimidine -2- yl hydrazone (6) Azomethine (7-10) were prepared through condensation of (1) with aromatic aldehydes or ketones, then comp
... Show MoreNew series of 2-mecapto benzoxazole derivatives (1-20) incorporated into fused to different nitrogen and suphur containing heterocyclic were prepared from 2-meracpto benzoxazole, when treated with hydrazine hydrate to afford 2-hydrazino benzoxazol (1). Compound (1) converted to a variety of pyridazinone andphthalazinone derivatives (2-4) by reaction with different carboxylic anhydride. Also, reaction of (1) with phenyl isothiocyanate and ethyl chloro acetate afforded 3-phenyl-1,3-thiazolidin-2,4-dione-2-(benzoxazole-2-yl-hydrazone) (6). Azomethines (7-10) were prepared through reaction of (1) with aromatic aldehyde, then (7, 8) converted to thaizolidinone derivatives (11, 12). Treatment of (1) with active methylene compounds afforded deriva
... Show MorePure Cu (CZTSe) and Ag dopant CZTSe (CAZTSe) thin films with Ag content of 0.1 and 0.2 were fabricated on coring glass substrate at R.T with thickness of 800nm by thermal evaporation method. Comparison between the optical characteristics of pure Cu and Ag alloying thin films was done by measuring and analyzing the absorbance and transmittance spectra in the range of (400-1100)nm. Also, the effect of annealing temperature at 373K and 473K on these characteristics was studied. The results indicated that all films had high absorbance and low transmittance in visible region, and the direct bang gap of films decreases with increasing Ag content and annealing temperature. Optical parameters like extinction coefficientrefractive index, and
... Show MoreSome metal ions (Mn+2, Fe+2, Co+2,Ni+2,Cu+2 and Cd+2) complexes of N-acetyl Tryptophan (AcetrpH) and α-Picoline (α-Pic) have been synthesized and characterized on the basis of their FTIR,UV-Vis spectroscopy , conductivety measurements , magnetic susceptibility. From the results obtained, the following general formula has suggested for the prepared complexes. [M+2(Acetrp)2(α-Pic)2]. XH2O Where M = Mn+2, Fe+2, Co+2,Ni+2,Cu+2 and Cd+2 X = 0 , 0 , &nb
... Show MoreSome metal ions (Mn+2, Co+2, Ni+2, Cu+2,Zn+2 and Cd+2) complexes of quodridentats Schiff base derived from (2-hydroxy benzaldehyde and 4,4'-methylenedianiline as primary ligand and 3-picoline (3-pic) secondary ligand have been synthesized and characterized on the basis of their 1H ,13C-NMR, FT-IR, UV-Vis spectroscopy, conductivity measurements, elemental analysis, and magnetic moments, metal to ligands ratio in all complexes has been found to be (1:1:2) (M:Schiff base:3-pic), Schiff base behaves as neutral tetra dentate ligand with (N2,O2) system from the results obtained, the following general formula has suggested for the prepared complexes [M+2(2-mbd)(3-pic)2] and octahedral stereochemistry, Where M+2 = (Mn , Co , Ni , Cu , Zn and Cd), 2
... Show MoreIn this work, the fusion cross section , fusion barrier distribution and the probability of fusion have been investigated by coupled channel method for the systems 46Ti+64Ni, 40Ca+194Pt and 40Ar+148Sm with semi-classical and quantum mechanical approach using SCF and CCFULL Fortran codes respectively. The results for these calculations are compared with available experimental data. The results show that the quantum calculations agree better with experimental data, especially bellow the Coulomb barrier, for the studied systems while above this barrier, the two codes reproduce the data.
mixtures of cyclohexane + n-decane and cyclohexane + 1-pentanol have been measured at 298.15, 308.15, 318.15, and 328.15 K over the whole mole fraction range. From these results, excess molar volumes, VE , have been calculated and fitted to the Flory equations. The VE values are negative and positive over the whole mole fraction range and at all temperatures. The excess refractive indices nE and excess viscosities ?E have been calculated from experimental refractive indices and viscosity measurements at different temperature and fitted to the mixing rules equations and Heric – Coursey equation respectively to predict theoretical refractive indices, we found good agreement between them for binary mixtures in this study. The variation of th
... Show MoreThe 3-parameter Weibull distribution is used as a model for failure since this distribution is proper when the failure rate somewhat high in starting operation and these rates will be decreased with increasing time .
In practical side a comparison was made between (Shrinkage and Maximum likelihood) Estimators for parameter and reliability function using simulation , we conclude that the Shrinkage estimators for parameters are better than maximum likelihood estimators but the maximum likelihood estimator for reliability function is the better using statistical measures (MAPE)and (MSE) and for different sample sizes.
Note:- ns : small sample ; nm=median sample
... Show MoreBackground: This study aimed to compare the mechanical properties between four groups of newly fabricated combination wires according to their method of union, according to the gauges of wires and a comparison were made between them and their originals. Materials and method: A total of 60 stainless steel combination wires were fabricated , divided into four groups according to gauge of wires and their method of union, each of them with 15 samples, the groups were welded (0.016x0.022-0.016 and 0.016x0.022-0.018) and soldered (0.016x0.022-0.016 and 0.016x0.022-0.018), samples were made according to certain parameters which were : for the welded samples: length,weight, duration of pulsation and size of copper electrode tips used; for the sold
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