Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetylene over the CeO2(111) surface. Overall, we find that both activation and reaction energies positively correlate with the increase in the U value. In addition to benchmarking against more accurate theoretical methodologies, we suggest that U values are better optimized against kinetics modelling of experimentally observed profiles of products from the catalytic-assisted system of reactions.
In this research, Zinc oxide (ZnO)/epoxy nanocomposite was synthesized by simple casting method with 2wt. % ZnO concentration. The aim of this work was to study the effect of pH and composite dosage on the photocatalytic activity of ZnO/ epoxy nanocomposite. Scanning electron microscopy (SEM) technique images proof the homogeneous distribution of ZnO nanoparticles in epoxy. A synthesized nanocomposite samples were characterized by Fourier Transform Infrared spectrometer (FTIR) measurements. Two spectra for epoxy and 2wt.% ZnO/epoxy nanocomposites were similar and there are no new bonds formed from the incorporation of ZnO nanoparticles. Using HCl and NaOH were added to Methylene blue (MB) dye (5ppm) to gat pH values 3 and 8. The degradat
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سلمان، ندى نجيب. 2015. التباين المكاني السكان الأميين في الوطن العربي للمدة 1990-2009. مجلة آداب ذي قار،مج. 4، ع. 15، ص ص. 101-126.
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Computer modeling has been used to investing the Coulomb coupling parameter ?. The effects of the structure parameter K, grain charge Z, plasma density N, temperature dust grain Td, on the Coulomb coupling parameter had been studied. It was seen that the ? was increasing with increasing Z and N, and decrease with increasing K and T. Also the critical value of ? that the phase transfer of the plasma state from liquid to solid was studied.
Abstract: In this paper, a U-shaped probe with a curvature diameter of half a centimeter was implemented using plastic optical fibers. A layer of the outer shell of the fibers was removed by polishing to a D-section. The sensor was tested by immersing it in a sodium chloride solution with variable refractive index depending on solution concentrations ranging from 1.333 to 1.363. In this design, the sensor experienced a decrease in its intensity as the concentration of the solution increased. The next step The sensor was coated with a thin layer of gold with a thickness of 20 nm, and the sensor was tested with the same solutions which resulted in a shift in wavelengths where the shift in wavelength was 5.37 nm and sensiti
... Show MoreThe rotational model symmetry is a strong feature of 1d shell nuclei, where symmetry breaking spin-orbital force is rather weak. The binding energies and low-lying energy spectra of Mg (A=20,22,28 and 30) even-even isotopes have been calculated. The interaction used contains the monopole-monopole, quadrupole-quadrupole and isospin dependent terms. Interaction parameters are fixed so as to reproduce the binding of 8 nucleons in N=8 orbit for Z=12 isotope.
Abstract
Experimental work from Magnetic Abrasive Finishing (MAF) tests was carried out design parameters (amplitude, and number of cycle which are formed the shape of electromagnetic pole), and technological parameters (current, cutting speed, working gap, and finishing time) all have an influence on the mechanical properties of the surface layer in MAF process. This research has made to study the effect of design and technological parameters on the surface roughness (Ra), micro hardness (Hv) and material removal (MR) in working zone. A set of experimental tests has been planned using response surface methodology according to Taguchi matrix (36) with three levels and six factors
... Show MoreIn this contribution, density functional theory-based calculations have been carried out to assess the electronic, photocatalytic and optical properties of Ce1-xTixO2 system. Ti incorporation leads to a decrease of Ce 4f states and enhancement of Ti 3d states in the bottom of conduction band. Furthermore, it was found that doping ceria with Ti-like transition metals could evidently shift the absorption of pure CeO2 towards higher wavelength range. These findings can provide some new insights for designing CeO2-based photocatalysts with high photocatalytic performance. To the best of our knowledge, this investigation calculates Mullikan’s charge transfer of Ce1-xTixO2 system for the first time. Charge transfer reveals an ionic bond between
... Show MoreWidespread use of antihypertensive agents in clinical practice necessitates the knowledge of their pleiotropic effects. At the present time there are no sufficient evidences of positive effect of these medications on bone coming from randomized controlled trials; knowledge of additional effects of those drugs on the bone metabolism will allow doctors to choose optimal treatment of hypertension, taking into account the state of bone tissue. At the same time it will also allow to prevent osteoporosis in patients having osteoporosis risk factors or initial signs of bone loss.
Ten elderly hypertensive women age > 60 years old (64.2±3.6) treated with captopril for a 5-6 years ago while they attending Al Yarmouk Teaching Hospital i
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