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.
The structural properties of the CuO nanopowder oxide prepared reflux technique
without any templates or surfactant, using copper nitrate hydrate (Cu(NO)3 3H2O) in deionized
water with aqueous ammonia solution are reported. The Xrd analysis data and processing in origin
pro program used to get FWHM and integral width to study the effect of different synthesis times
was studied on the structural properties. It was found that values of crystal sizes are 17.274nm,
17.746nm, and 18.560nm, the size of nanoparticles is determined by Halder-Wagner, and 15.796
nm, 15.851nm, and 16.52nm, were calculated by Size-Strain Plot (SSP) method. The Sample was
considered to determine physical and microstructural paramete
PVC/Kaolinite composites were prepared by the melt intercalation method. Mechanical properties, thermal properties, flammability and water absorption percentage of prepared samples were tested. Mechanical characteristic such as tensile strength, elongation at break; hardness and impact strength (charpy type) were measured for all samples. It was found that the tensile strength and elongation at break of PVC composites decreased with increasing kaolinite loading. Also, the hardness of the composites increases with increase in filler content .The impact strength of the composites at the beginning increases at lower kaolinite loadings is due to the lack of kaolin adhesion to the matrix. However, at higher kaolin loadings. This severe agglom
... Show MoreCoal fines are highly prone to be generated in all stages of Coal Seam Gas (CSG) production and development. These detached fines tend to aggregate, contributing to pore throat blockage and permeability reduction. Thus, this work explores the dispersion stability of coal fines in CSG reservoirs and proposes a new additive to be used in the formulation of the hydraulic fracturing fluid to keep the fines dispersed in the fluid. In this work, bituminous coal fines were tested in various suspensions in order to study their dispersion stability. The aggregation behavior of coal fines (dispersed phase) was analyzed in different dispersion mediums, including deionized-water, low and high sodium chloride solutions. Furthermore, the effect of Sodium
... Show MoreIn this work, MWCNT in the epoxy can be prepared at room temperature and thickness (1mm) at different concentration of CNTs powder. Optical properties of multi-walled carbon nanotubes (CNTs) reinforced epoxy have been measured in the range of (300-800)nm. The electronic transition in pure epoxy and CNT/epoxy indicated direct allowed transition. Also, it is found that the energy gap of epoxy is 4.1eV and this value decreased within range of (4.1-3.5)eV when the concentration of CNT powder increased from (0.001-0.1)% respectively.
The optical constants which include (the refractive index (n), the extinction coefficient (k), real (ε1) and imaginarily (ε2) part of dielectric constant calculated in the of (300-800)nm at different concent
Nanoparticles of copper sulfide have been prepared by simple reaction between using copper nitrate with different concentrations ratio 0.1, 0.3, and 0.5 mM, thiourea by a simple chemical route. The prepared Nano powders have been deposited onto glass substrates by casting method at 60°C. The structure of the product Nano- films has been studied by x-ray diffraction, where the patterns showed that all the samples have a hexagonal structure of covellite copper sulfide with the average crystalline sizes 14.07- 16.51 nm. The morphology has been examined by atomic force microscopy, and field emission scan electron microscopy. The AFM images showed particles with almost spherical and rod shapes with average diameter sizes of 49.11- 90.64 nm.
... Show MoreThe CdSe pure films and doping with Cu (0.5, 1.5, 2.5, 4.0wt%) of thickness 0.9μm have been prepared by thermal evaporation technique on glass substrate. Annealing for all the prepared films have been achieved at 523K in vacuum to get good properties of the films. The effect of Cu concentration on some of the electrical properties such as D.C conductivity and Hall effect has been studied.
It has been found that the increase in Cu concentration caused increase in d.c conductivity for pure CdSe 3.75×10-4(Ω.cm)-1 at room temperatures to maximum value of 0.769(Ω.cm)-1 for 4wt%Cu.All films have shown two activation energies, where these value decreases with increasing doping ratio. The maximum value of activation energy was (0.319)eV f
CuAlTe2 thin films were evaporation on glass substrates using the technique of thermal evaporation at different range of thickness (200,300,400and500) ±2nm. The structures of these films were investigated by X-ray diffraction method; showing that films possess a good crystalline in tetragonal structure. AFM showed that the grain size increased from (70.55-99.40) nm and the roughness increased from (2.08-3.65) nm by increasing the thickness from (200-500) nm. The optical properties measurements, such as absorbance, transmtance, reflectance, and optical constant as a function of wavelength showed that the direct energy gap decreased from (2.4-2.34) eV by the gain of the thickness.
The present work studies the mechanical properties of SiO2 μPs, and NPs in St/PVA blends. The samples were prepared by casting method as PVA, St/PVA blends at different concentrations (30, 40, 50, and 60 %). DSC and TGA tests were carried out to the samples evolved. The result showed a single glass transition temperature (Tg) for all St /PVA blends that was attributed to the good miscibility of the blends involved. It was found that (Tg) decrease with starch ratio increase. It was seen that (PVA) of (Tg=105 oC); The glass transition temperature which was decrease with starch ratio that was attributed to glass transition relaxation process due to micro-Brownian motion of the main chain back bond. The endothermic peak at 200 oC was attrib
... Show MoreAntimony (Sb) films are fabricated by depositing (Sb) on glass substrates at room
temperature by the method of vacuum evaporation with thickness (0.25 and 0.51m),
with rate of deposition equal to (2.77Å/sec), the two samples are annealed in a
vacuum for one hour at 473K. The optical constants which are represented by the
refractive index (n), extinction coefficient (k) were determined from transmittance
spectram in the near Infrared(2500-3500 )nm regions. The tests have been shown
that the optical energy gap increases with increasing of annealing temperature for
the two samples.
Bulk polycrystalline samples have been prepared by the two-step solid state reaction process. It has been observed that as grown Tl2-xHgxSr2Ca2Cu3O10+δ (with x = 0, 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.8, 1) corresponds to the 2223 phase. It has been found that Tc varies with Hg content .The optimum Tc is about 120K for the composition Tl1.6Hg0.4Sr2Ca2Cu3O10+δ.The microstructure for Tl1.6Hg0.4Sr2Ca2Cu3O10+δ observed to be most dense and this phase exhibits the highest stability.