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.
Objectives: The purpose of this in vitro study was to compare the effect of adding poloxamer surfactant to irrigant solutions on the penetration de..
Background: White spot lesions (WSLs) are subsurface enamel demineralization manifested as white opacities which had an esthetic problem. The purpose of this in-vitro study was to evaluate the lesion depth improvement of WSLs following application of fluoride varnish, tooth mousse and resin infiltration (ICON). Materials and methods: Artificial WSLs were created on 120 premolar teeth using demineralization solution with pH (4-4.5). Samples randomly allocated into four groups; fluoride varnish, tooth mousse, ICON and untreated group. Groups were discolored in Cola and orange juice for 24 hours. Teeth were ground sectioned by longitudinal cutting then these sections examined and photographed under stereomicroscope at 12X magnification then an
... Show MoreGenerally the a.c. conductivity shows a power law in frequency s () where the exponent s ≤ 1. As the frequency goes to zero the conductivity become frequency independent. The a.c. conductivity was studied for the Ge1-xSex thin films to see how the selenium contents affect the permittivity and the permeability for the Ge1-x Sex. The thin films prepared by thermal evaporation at room temperature and under vacuum (~2 x10-5toor) using Edward coating unit model 306A. From the relation between ln conductivity and ln w, the effect of selenium contents in Ge1-x Sex thin films on the exponent value, the relaxation time and the maximum barrier height. An algebric fitting method for circles and circular arcs was used to find the permit
... Show MoreThe research aims to determine optimal urban planning and design indicators of the urban clusters form in hot arid zones through studying of three urban areas in Baghdad, analyzing their urban indicators which include floor area ratio (FAR), urban clusters height, building density or land coverage, green areas, paved areas, shading ratio and how they affect urban temperature. The research reached the conclusion that air outdoor temperature on urban areas affected primarily by shadows casted on the ground, the effect of shaded area equals (5) times the effect of paved areas and (3.7) times the effect of green areas, this means that increasing urban clusters height in hot arid zones could minimize air outdoor temperature, building
... Show MoreBackground: This in vitro study measure and compare the effect of light curing tip distance on the depth of cure by measuring vickers microhardness value on two recently launched bulk fill resin based composites Tetric EvoCeram Bulk Fill and Surefil SDR Flow with 4 mm thickness in comparison to Filtek Z250 Universal Restorative with 2 mm thickness. In addition, measure and compare the bottom to top microhardness ratio with different light curing tip distances. Materials and Method: One hundred fifty composite specimens were obtained from two cylindrical plastic molds the first one for bulk fill composites (Tetric EvoCeram Bulk Fill and Surefil SDR Flow) with 4 mm diameter and 4 mm depth, the second one for Filtek Z250 Universal Restorative
... Show MoreThe ceramic compound Mg1-xSixAl2O4 (x= 0, 0.1, 0.2, 0.3, 0.4) was prepared from nano powder of Al2O3 and MgO doped with Nano powder of SiO2 at different molar ratios. The specimens were prepared by standard chemical solid reaction technique and sintered at 1450 oC. Structure of the specimens was analyzed by using X-ray diffraction (XRD). The X-ray patterns of the specimens showed the formation of pure simple cubic spinel structure MgAl2O4 phase with space group of ̅ . The average grain size and surface topology were studied by atomic force microscopy. The results showed that the average grain size was about 73-90 nm. The DC electrical properties of the specimen were measured. The apparent density was found to increase and the porosity a
... Show MoreThe current study aims at identifying the impact of using learning acceleration model on the achievement of mathematics for third intermediategrade students. Forachieving this, the researchers chose the School (Al-Kholood Secondary School for Girls) affiliated to the General Directorate of Babylon Education / Hashemite Education Department for the academic year (2021/2021), The sample reached to (70) female students from the third intermediate grade, with (35) female students for each of the two research groups. The two researchers prepared an achievement test consisting of (25) objective items of multiple choice type, The psychometric properties of the test were confirmed, and after the completion of the experiment, the achievement test wa
... Show MoreOil is considered the most important source for providing the funds for the national economic sectors. The revenues of oil constitute %95 of the GPD. Therefore, the development of the remaining sectors depend on oil..
The Iraqi Oil Marketing Organization (SOMO) depended on the a unified price for all the buyers, That may not reflect the real value of market and did not contribute in marketing the type of heavy oil. Then, to what extent had SOMO been able to market the light and heavy crude oil in a way that contains the expected increase in the crude oil production.
The effect of short range correlations on the inelastic Coulomb form factors for excited +2 states (1.982, 3.919, 5.250 and 8.210MeV) and +4 states (3.553, 7.114, 8.960 and 10.310 MeV) in O18 is analyzed. This effect (which depends on the correlation parameterβ) is inserted into the ground state charge density distribution through the Jastrow type correlation function. The single particle harmonic oscillator wave function is used with an oscillator size parameter .b The parameters β and b are adjusted for each excited state separately so as to reproduce the experimental root mean square charge radius of .18O The nucleusO18 is considered as an inert core of C12 with two protons and four neutrons distributed over 212521211sdp−− activ
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