The present work shows a theoretical results that have been used the functional Hybrid of three parameters Lee-Yang-Parr (B3LYP) of the quantum mechanical approach for density functional theory with (Spanish Initiative for Electronic Simulations with Thousands of Atoms) SIESTA code. All calculations were carried out employing the used method at the Gaussian 09 package of programs. It was reported the main point for research on dominance of the bandgap of elongated pi-conjugated molecules by using different chemical groups replacing hydrogen atom in the most molecules that used in this work. The side groups creates another factor that controls the value of the band gap. The dihedral angle between the two phenyl rings plays more important role in controlling the band gap in these molecules.
BixSb2-xTe3 alloys with different ratios of Bi (x=0, 0.1, 0.3, 0.5, and 2) have been prepared, Thin films of these alloys were prepared using thermal evaporation method under vacuum of 10-5 Torr on glass substrates at room temperature with different deposition rate (0.16, 0.5, 0.83) nm/sec for thickness (100, 300, 500) respectively. The X–ray diffraction measurements for BixSb2-xTe3 bulk and thin films indicate the polycrystalline structure with a strong intensity of peak of plane (015) preferred orientation with additional peaks, (0015) and (1010 ) reflections planes, which is meaning that all films present a very good texture along the (015) plane axis at different intensities for each thin film for different thickness. AFM measureme
... Show MoreResearch in Iraq has expanded in the field of material technology involving the properties of the lightweight concrete using natural aggregate. The use of the porcelinate aggregate in the production of structural light concrete has a wide objective
and requires a lot of research to become suitable for practical application. In this work metakaolin was used to improve compressive strength of lightweight porcelinate concrete which usually have a low compressive strength about 17 MPa . The effect of metakaolin on compressive, splitting tensile, flexure strengths and modulus of elasticity of lightweight porcelinate concrete have been investigated. Many experiments were carried out by replacing cement with different percentages of
met
Zinc sulfide(ZnS) thin films of different thickness were deposited on corning glass with the substrate kept at room temperature and high vacuum using thermal evaporation technique.the film properties investigated include their absorbance/transmittance/reflectance spectra,band gap,refractive index,extinction coefficient,complex dielectric constant and thickness.The films were found to exhibt high transmittance(59-98%) ,low absorbance and low reflectance in the visible/near infrared region up to 900 nm..However, the absorbance of the films were found to be high in the ultra violet region with peak around 360 nm.The thickness(using optical interference fringes method) of various films thichness(100,200,300,and 400) nm.The band gap meas
... Show MoreThis study investigates the ionic conduction dependence on the size of alkaline cations in gel polymer electrolytes based on double iodide can enhance by incorporating a salt having a bulky cation.
... Show MoreThe rheological and fusion behavior of polyvinyl chloride (PVC) compounds plays a dominant role in
the processing operations and in the development of physical properties in the processed material. A
comprehensive study was made in this work to evaluate the effect of shear and thermal history on stability, mechanical and rheological properties of rigid PVC compounds. Different samples of Rigid Poly vinyl chloride including dry blend powder, granules, and bottles molded from both were examined. A study was also made on recycled RPVC where 25% of reclaimed material was continuously blended with fresh dry blend and processed for 15 cycles. Results showed that compaction of the PVC material took place in the brabender plastograph at co
Expansive soil spreads in Iraq and some countries of the world. But there are many problems can be occurred to the structures that built on, so we must study the characteristics of these soils due to the problems that may be caused to these structures which built on these kinds of soil and then study the methods of treatment. The present study focuses on improving the geotechnical properties of expansive soils by treating it Metakaolin(M). Metakaolin (M) has never been used before as an improvement material for stabilizing the expansive soil . Metakaolin is a pozzolanic material. It’s obtained by calcination of kaolinite clay at temperatures from 700°C to 800°C. Kaolin chemical composition is
... Show MoreSynthetic anti-TB drugs are being used to treat tuberculosis (TB) as they are effective, however, they are accompanied by many side effects. The disease has remained largely uncured till date. The use of plant extracts or phytochemicals along with the anti-TB drugs is a very attractive strategy to make the treatment more effective as phytochemicals have no side-effects, are much less toxic than synthetic anti-TB drugs, are safe to use and most importantly, do not produce resistant strains as opposed to synthetic anti-TB drugs. Approximately 420,000 plant species have been identified globally and among them only a few have been explored for their therapeutic potential. Traditional medicine in different parts of the world has employed crud
... Show MoreThe effect of annealing on the structural and optical properties of Antimony trisulfide (Sb2S3) is investigated. Sb2S3 powder is vaporized on clean glass substrates at room temperature under high vacuum pressure to form thin films. The structural research was done with the aid of X-ray diffraction (XRD) and atomic force microscopy (AFM). The amorphous to the polycrystalline transformation of these thin films was shown by X-ray diffraction analysis after thermal annealing. These films' morphology is explained. The absorption coefficient and optical energy gap of the investigated films are calculated using transmission spectra. Both samples have strong absorption in the visible spectrum, according to UV-visible absorption spectra. The optical
... Show MoreA theoretical study by using computer model is presented to study the energy characteristics of the vibrational – rotational levels as a function of the vibrational and rotational quantum number, respectively. The calculations were based on the basis of a multilevel model taking into account the non-equilibrium population of the rotational levels. The computational investigation has been performed to examine the vibrational-rotational characteristics of some hydrogen halides chemical laser molecules. This program takes into account the various molecules of chemical lasers such as, Hydrogen Fluoride (HF), Deuterium Fluoride (DF), Hydrogen Chloride (HCl), and Deuterium Chloride (DCl). The practical difficulties associated with this
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