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 research deals with the problem of visual pollution, as it is one of the most important urban problems that cities suffer from. The concept of visual pollution has recently emerged to describe the deformation and degradation of the urban environment. Visual pollution is defined as any component of the surrounding environment that is inconsistent and not homogeneous with its natural and human components. The volume of visual pollution has doubled due to the non-compliance with the laws, regulations and controls set by the Municipality of Baghdad by the citizens, and to the weak municipal role that the municipality plays in implementing these laws. Therefore, it has become necessary to know the manifestations of visual pollution and th
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Variation orders are an on-going phenomenon in construction and industry projects worldwide, particularly in the province of Sulaimani, where the project's damage from cost and schedule overrun because of variation orders. However, the effect on project costs and time overrun of variation order has yet to be identified. This study evaluates the impact of variation orders on the cost and time off in the Sulaimani governorate. Two hundred twenty-eight projects from various construction sectors built between 2007-2012 were adopted to calculate the contract cost and schedule overruns due to variation orders. Data analysis was applied in the study were descriptive statistics. One-way ANOVA was also applied to determine w
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Formed a decoration element Tzeigna important holidays linear, since regulating mechanism of vocabulary and formative elements Btnoatha through activation design with space linear in order to add value expressionistic, and achieve career goals and aesthetic, has promised these diversities and one of the finest artistic achievements that excelled the designer patterned through expertise and skill in the output of the design artwork beautiful image to fit with the importance degree in the field of calligraphy and set the rules, and was questionably basic research problem is the following:
What are the variations in the design of linear motifs Vacations?
In order to solve these problems and to reach the desired outcomes research ai
The tax exemption, whether wholly or partially, and for an unlimited duration of the investment or for a limited period of few years, is one of the encouraging things to the flow of foreign capital. And if necessary, impose tax on the profits of the invested capital, the promotion requires that not be discriminatory taxes or payments in the amount of money with the need to avoid double taxation. The tax exemption is granted by the government and the feature according to the law of a natural person or legal entity seeking from the government purports to achieve a set of political goals, economic and social development. The reduction of taxes or grants partial exemption is one of the factors that encourage attract of direct foreign i
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The nuclear level density parameter in non Equi-Spacing Model (NON-ESM), Equi-Spacing Model (ESM) and the Backshifted Energy Dependent Fermi Gas model (BSEDFG) was determined for 106 nuclei; the results are tabulated and compared with the experimental works. It was found that there are no recognizable differences between our results and the experimental -values. The calculated level density parameters have been used in computing the state density as a function of the excitation energies for 58Fe and 246Cm nuclei. The results are in a good agreement with the experimental results from earlier published work.
The use of heavy ions in the treatment of cancer tumors allows for accurate radiation of the tumor with minimal collateral damage that may affect the healthy tissue surrounding the infected tissue. For this purpose, the stopping power and the range to which these particles achieved of Nitrogen (N) in the skin tissue were calculated by programs SRIM (The Stopping and Range of Ions in Matter),(SRIM Dictionary) [1],(CaSP)(Convolution approximation for Swift Particles )[2]which are famous programs to calculate stopping power of material and Bethe formula , in the energy range (1 - 1000) MeV .Then the semi - empirical formulas to calculate the stopping power and range of Nitrogen io
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the main of this paper is to give a comprehensive presentation of estimating methods namely maximum likelihood bayes and proposed methods for the parameter