In the present work, the ternary compound MgxZn7-x O7Wurtzoid with variable Zn and Mg contents was analyzed using density functional theory with B3LYP 6-311G**basis set. The electronic and vibrational properties of MgxZn7-xO7 wurtzoids, were investigated, including energy gaps, bond lengths, spectral properties, such like infrared spectra and Raman. IR and Raman spectra were compared with experimental longitudinal optical modes frequency results. The theoretical results agree well with experiments and previous data. It has been found that the energy gap is increasing with the increased Mg concentration, and that the longitudinal optical position exposes a UV shift movement with an increase in the concentration.
Background: Polymers are very rarely used in their form. These modifications are carried out in order to improve the properties of polymers.Recently silver have been used successfully as antimicrobial (medical and dental) biomaterials that can prevent caries and infection of implants Purposes: The aim of the present in vitro study is to evaluate the effect of addition of silver nitrate to acrylic resin in different concentrationsthrough several tests part of these are: The effect of this additive on impact strength, transverse strength, and tensile strength of AgNO3 – loaded resin, and to assess any effect of addition of silver nitrate on coloration of acrylic resin. Materials and methods: Different concentrations of silver nitrate
... Show MoreThe topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.
The Cu2SiO3 composite has been prepared from the binary compounds (Cu2O, and SiO2) with high purity by solid state reaction. The Cu2SiO3 thin films were deposited at room temperature on glass and Si substrates with thickness 400 nm by pulsed laser deposition method. X-ray analysis showed that the powder of Cu2SiO3 has a polycrystalline structure with monoclinic phase and preferred orientation along (111) direction at 2θ around 38.670o which related to CuO phase. While as deposited and annealed Cu2SiO3 films have amorphous structure. The morphological study revealed that the grains have granular and elliptical shape, with average diameter of 163.63 nm. The electrical properties which represent Hall effect were investigated. Hall coeffici
... Show MoreBackground: Fluoridated acrylic resin material can present more stable properties when compared with conventional one.The most widely used fluoride –containing substance added to dental resin materials is sodium fluoride (Naf). This study evaluated the effect of Naf in different concentration to the acrylic resin denture base material and its effect on tensile strength ,modules of elasticity with long –term water immersion (after 4 months immersion in de-ionized water) Materials and methods: Eighty specimens from dumbbells shaped metal pattern for tensile strength test were preparedaccording to ISO 527: 1993 plastic –Determination tensile properties ,in dimensions(60mm, 12mm, 3 ± 0.2mm) length, width and depth respec
... Show MoreBackground: Polymethyl methacrylate (PMMA) is used in denture fabrication and considered as the most reliable material for the construction of removable prosthodontic appliances. The material is far from ideal in fulfilling the mechanical requirements and the effect of autoclave processing has not been fully determined. The purpose of this study was to evaluate the effect of addition of salinized (ZrO2) Nano fillers in percentages 3%, 5% and 7% by weight on some properties of heat cured acrylic processed the by autoclave and compare it with 0% (control) group . Materials and methods: The silanized(ZrO2) Nano-particles was added to PMMA powder by weight in three different percentages 3%, 5% and 7%, mixed by probe ultra-sonication machine.
... Show MoreRisperidone is an atypical antipsychotic drug that is used for treating schizophrenia, bipolar mania, and autism. Risperidone rebalances dopamine and serotonin to improve thinking, mood, and behavior by working on dopamine and serotonin α2receptor antagonism. Risperidone has poor solubility and high permeability through the intestine, so it belongs to Biopharmaceutical Classification System (BCS) class II exhibits poor oral biopharmaceutical properties.
The aim of the present work was to improve solubility and dissolution of Risperidone by preparing nanosuspension using different stabilizers and different solvents in a method known as solvent-antisolvent precipitation method. Twenty-eight formulas were prepared
... Show MoreThis study is concerned with the effect of adding two kinds of ceramic materials on the mechanical properties of (Al-7%Si- 0.3%Mg) alloy, which are zirconia with particle size (20μm > P.S ≥ 0.1μm) and alumina with particle size (20μm > P.S ≥ 0.1μm) and adding them to the alloy with weight ratios (0.2, 0.4, 0.6, 0.8 and 1%). Stirring casting method has been used to make composite material by using vortex technique which is used to pull the particles to inside the melted metals and distributed them homogenously.
After that solution treatment was done to the samples at (520ºC) and artificial ageing at (170ºC) in different times, it has been noticed that the values of hardness is increased with the aging time of the o
... Show MorePure cadmium oxide films (CdO) and doped with zinc were prepared at different atomic ratios using a pulsed laser deposition technique using an ND-YAG laser from the targets of the pressed powder capsules. X-ray diffraction measurements showed a cubic-shaped of CdO structure. Another phase appeared, especially in high percentages of zinc, corresponding to the hexagonal structure of zinc. The degree of crystallinity, as well as the crystal size, increased with the increase of the zinc ratio for the used targets. The atomic force microscopy measurements showed that increasing the dopant percentage leads to an increase in the size of the nanoparticles, the particle size distribution was irregular and wide, in addition, to increase the surfac
... Show MoreThe ZnO nanoparticles were synthesized at various precursor concentrations i.e. 0.05, 0.1, and 0.5 M by biosynthesis method based on Pometia pinnata Leaf Extracts. Initial nanoparticle concentration influenced the optical bandgap, shape, and structure of nanoparticles. The photodegradation process was carried out under UV illumination. The efficiency of MB degradation was determined by measuring the decrease in MB concentration and by analyzing the optical absorption at 663 nm recorded by UV-Vis spectroscopy. Results showed that the biosynthesized ZnO nanoparticles exhibited efficient photodegradation of MB, with a maximum degradation rate of 80% after 90 minutes of exposure to UV-C light. The study highlights the potential of Pometia pi
... Show MoreA nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN na
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