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.
The basic analytical formula for particle-hole state densities is derived based on the non-Equidistant Spacing Model (non-ESM) for the single-particle level density (s.p.l.d.) dependence on particle excitation energy u. Two methods are illustrated in this work, the first depends on Taylor series expansion of the s.p.l.d. about u, while the second uses direct analytical derivation of the state density formula. This treatment is applied for a system composing from one kind of fermions and for uncorrected physical system. The important corrections due to Pauli blocking was added to the present formula. Analytical comparisons with the standard formulae for ESM are made and it is shown that the solution reduces to earlier formulae providing m
... Show MoreObjectives: The current study aims to evaluate parents' knowledge towards diabetes mellitus (type I); to identify the association between parents' knowledge and their demographic characteristics; and to identify the association between parents' knowledge and demographic characteristics of their children. Methodology: Descriptive study carried out during the period from January to April 2015 on purposive sample of 100 parents with their children with diabetes mellitus who attending diabetes and endocrine treatment center. An evaluation tool is constructed by the researcher based on previous literature regarding
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 biggest problem of structural materials for fusion reactor is the damage caused by the fusion product neutrons to the structural material. If this problem is overcomed, an important milestone will be left behind in fusion energy. One of the important problems of the structural material is that nuclei forming the structural material interacting with fusion neutrons are transmuted to stable or radioactive nuclei via (n, x) (x; alpha, proton, gamma etc.) reactions. In particular, the concentration of helium gas in the structural material increases through deuteron- tritium (D-T) and (n, α) reactions, and this increase significantly changes the microstructure and the properties of the structural materials. T
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The extremes effects in parameters readings which are BOD (Biological Oxygen Demands) and DO(Dissolved Oxygen) can caused error estimating of the model’s parameters which used to determine the ratio of de oxygenation and re oxygenation of the dissolved oxygen(DO),then that will caused launch big amounts of the sewage pollution water to the rivers and it’s turn is effect in negative form on the ecosystem life and the different types of the water wealth.
As result of what mention before this research came to employees Streeter-Phleps model parameters estimation which are (Kd,Kr) the de oxygenation and re oxygenation ratios on respect
... Show MoreThe estimation of the parameters of linear regression is based on the usual Least Square method, as this method is based on the estimation of several basic assumptions. Therefore, the accuracy of estimating the parameters of the model depends on the validity of these hypotheses. The most successful technique was the robust estimation method which is minimizing maximum likelihood estimator (MM-estimator) that proved its efficiency in this purpose. However, the use of the model becomes unrealistic and one of these assumptions is the uniformity of the variance and the normal distribution of the error. These assumptions are not achievable in the case of studying a specific problem that may include complex data of more than one model. To
... Show MoreBackground: This study aimed to determine whether there is a relationship among the bite force with facial dimensions and dental arches in a sample of Iraqi adults with Class I skeletal and dental relations. Materials and methods: Forty dental students (20 males and 20 females) were selected under certain criteria. For those individuals, dental impressions, frontal facial photographs and maximum bite force at molar and incisor regions were taken. The dental arches widths and facial dimensions were measured using the AutoCAD program 2007, while the bite force was determined using special device. Descriptive statistics for the measured variables were performed and gender difference was determined using independent sample t-test, while the rel
... Show MoreAbstract: Two different shapes of offset optical fiber was studied based on coreless fiber for refractive index (RI)/concentration (con.) measurement, and compare them. These shapes are U and S-shapes, both shapes structures were formed by one segment of coreless fiber (CF) was joined between two single mode (SMF) lead in /lead out with the same displacement (12.268µm) at both sides, the results shows the high sensitive was achieved in a novel S-shape equal 98.768nm/RIU, to our knowledge, no one has ever mentioned or experienced it, it’s the best shape rather than the U-shape which equal 85.628nm/RIU. In this research, it was proved that the offset form has a significant effect on the sensitivity of the sensor. Addi
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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
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