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.
In this research Bi2S3 thin films have been prepared on glass substrates using chemical spray pyrolysis method at substrate temperature (300oC) and molarity (0.015) mol. Structural and optical properties of the thin films above have been studied; XRD analysis demonstrated that the Bi2S3 films are polycrystalline with (031) orientation and with Orthorhombic structure. The optical properties were studied using the spectral of the absorbance and transmission of films in wavelength ranging (300-1100) nm. The study showed that the films have high transmission within the range of the visible spectrum. Also absorption coefficient, extinction coefficient and the optical energy gap (Eg) was calculated, found that the film have direct ener
... Show MoreIn this research, the effect of adding two different types of reinforcing particles was investigated, which included: nano-zirconia (nano-ZrO2) particles and micro-lignin particles that were added with different volume fractions of 0.5%, 1%, 1.5% and 2% on the mechanical properties of polymer composite materials. They were prepared in this research, as a complete prosthesis and partial denture base materials was prepared, by using cold cure poly methyl methacrylate (PMMA) resin matrix. The composite specimens in this research consist of two groups according to the types of reinforced particles, were prepared by using casting methods, type (Hand Lay-Up) method. The first group consists of PMMA resin reinforced by (nano-ZrO
... Show MoreSpatial data observed on a group of areal units is common in scientific applications. The usual hierarchical approach for modeling this kind of dataset is to introduce a spatial random effect with an autoregressive prior. However, the usual Markov chain Monte Carlo scheme for this hierarchical framework requires the spatial effects to be sampled from their full conditional posteriors one-by-one resulting in poor mixing. More importantly, it makes the model computationally inefficient for datasets with large number of units. In this article, we propose a Bayesian approach that uses the spectral structure of the adjacency to construct a low-rank expansion for modeling spatial dependence. We propose a pair of computationally efficient estimati
... Show MoreAsphalt 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 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 Moremixtures 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 new compounds synthesized by sequence reactions starting from a reaction of 4-hydroxybenzaldehyde with 1,5-dibromo pentane to produce dialdehyde)I( .Then compound )I( reacted with different aromatic amines to give schiff bases )IIIV(,thereafter added acetyl chloride to schiff bases to yield N-acyl derivatives)VVII(.While1,3-diazetine derivatives)VIII-X( were synthesized from the reaction of N-acyl derivatives with sodium azide.The reaction of thiourea with N-acyl compounds led to formation of thiourea derivatives (XI-XIII).Finally, the pyrimidine compounds )XIV-XVI( were synthesized by ring closure reaction of compounds(XIXIII) with diethyl malonate.The synthesized compounds were characterized by measurements of melting points,FTIR,1H-N
... Show MoreDiscotic liquid crystal compounds were synthesized and characterized. Liquid crystalline texture of these compounds was investigated by polarized optical microscopy (POM). The Hartree-Fock approximation (HF) was used to calculate theoretical molecular parameters for synthesized compounds such as optimization, hardness, EHOMO, ELUMO, and energy gap using the Gaussian 09W program.
Thin films of pure tin mono-sulfide SnS and tin mono-sulfide for (1,2,3,4)% fluorine SnS:F with Thicknesses of (0.85 ±0.05) ?m and (0.45±0.05) ?m respectively were prepared by chemical spray pyrolysis technique. the effect of doping of F on structural and optical properties has been studied. X-Ray diffraction analysis showed that the prepared films were polycrystalline with orthorhombic structure. It was found that doping increased the intensity of diffraction peaks. Optical properties of all samples were studied by recording the absorption and transmission spectrum in range of wave lengths (300-900) nm. The optical energy gap for direct forbidden transi
... Show MoreCarbides or nitrides thin films present materials with good mechanical properties for industrial applications as they can be coatings at low temperatures serve temperature sensitive surfaces. In this work the effect of the C percentage on the mechanical properties represented by the Young modulus (E) of combinatorial magnetron sputtered TiCx (34%x˂65%) has been studied. The structure of the produced films is TiC independent on the C concentration. The mechanical properties are increased with increasing the C concentration up to 50%, and then decreasing with further C % increasing. These results can be explained by considering the resultant residual stresses.