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.
Abstract
This study aims to identify the repercussions of the Corona pandemic (Covid 19) and its impact on the educational and psychological functions of the Omani family from the point of view of a number of fathers and mothers. Drive for a group of fathers and mothers, some of whom work in the government sector and others are mothers enrolled in graduate studies programs at the university, their ages range between (30-50 years) totally (28) mothers and fathers: 22 mothers and 6 fathers. The results showed that the repercussions of the transformation of e-learning, home quarantine, social distancing, and the challenges associated with them were among the most frequent responses that posed a real challenge to the
... Show MoreMany of the Iraqi agricultural researches are used spraying technique to add chemical products including pesticides and growth regulators. Various studies were performed to study the effect of these substances at different concentrations to improve plant production. In order to adopt specific criteria of spraying researches and to replicate them easily, it is a necessary to mention all information related to the spraying processes and regulations for improving sprayer’s performance by increasing the amount of pesticide deposited on the target. The current study aims to survey Iraqi researches in details and analyse them randomly. Also, to highlight on the importance of information applied in sprayi
Background: The success and maintenance of indirect dental restorations is closely related to the marginal accuracy, which is affected by many factors like preparation design, using of different fabrication techniques, and the time of taking final impression and pouring it. The purpose of this in vitro study was to evaluate the effect of different pouring time of conventional impression on the vertical marginal gap of full contour zirconia crowns in comparison with digital impression technique. Materials and Methods: Forty sound recently extracted human permanent maxillary first premolar teeth of comparable size and shape were collected. Standardized preparation of all teeth samples were carried out to receive full contour zirconia crown re
... Show MoreBackground: The success and maintenance of indirect dental restorations is closely related to the marginal accuracy, which is affected by many factors like preparation design, using of different fabrication techniques, and the time of taking final impression and pouring it. The purpose of this in vitro study was to evaluate the effect of different pouring time of conventional impression on the vertical marginal gap of full contour zirconia crowns in comparison with digital impression technique. Materials and Methods: Forty sound recently extracted human permanent maxillary first premolar teeth of comparable size and shape were collected. Standardized preparation of all teeth samples were carried out to receive full contour zirconia crown re
... Show MoreThis qualitative study was conducted on eight types of commercial baking yeast which available in local markets to estimate their fermentation activity as affecting the Bread industry and the impact of the salt added to DoughLeavening, The results showed a great variation in the fermentation capacity of yeast samples (their role in swelling the dough), most notably the sample value Y3 and least sample Y7 and reached 80% and 20% respectively, and the value of Leavening by using the two types of yeast with addition of three levels of salt (0 , 1 and 2%) have 20.0 , 19.7 and 15.7 of the sample Y3, compared with 10.5 , 10.3 and 8.8 of the sample Y7 for each of the levels of salt respectively, reflect
... Show MoreDoctrinal responses
On the fabrications of succor
Tamimi
The aim of the present investigation was to develop a microsponge delivery system of acyclovir to control its release when applied topically thereby reducing dosing frequency and enhancement patient compliance. The microsponges were produced by the oil in oil emulsion solvent diffusion method. The effect of different formulation and process variables such as internal phase volume, polymer type, drug-polymer ratio, stirring speed and stirring duration on microsponge production yield, loading efficiency, particle size and in-vitro drug release was evaluated. The result showed that the microsponge F2 prepared from Eudrajet RS polymer had optimum physical properties regarding the loading efficiency of 99.71_+ 0.7% and product
... Show MoreWe have found through research , that administrative institutions on the outskirts of Kufa and their management is not as important as administrative institution in place that were associated with it and subject to its control ,as it often was express power , or poor ( if true ) expression , directors of the center for the suburbs , as it became clear to our diversity of those administrative institutions and prominent role in the interest of the affairs of the people and society in all aspects of life , and are the functions and different staff from the highest authority the suburbs represented by house of representatives ( the workers ) ,then workers abscess and Al-dhaqan and not to mention for other jobs came the actions of Bhaltsier a
... Show MoreThe research aims at shedding light on the impact of information technology in reducing tax evasion in the General Authority for Taxation. In order to achieve this, the research relied on the analysis of its variables as a main tool for collecting data and information. The results showed that there is a positive and positive effect of information technology on tax evasion. The impact of information technology on increasing tax revenues and reducing the phenomenon of tax evasion In the performance of the research sample, the research sought to highlight the importance of tax information technology through its data and information to the tax administration for the purpose of completing the process Taxpayers for persons subject to income ta
... Show MoreThe purpose of this research is to determine the relationship between the strategic thinking and organizational change via the use of many statistical methods such as Simple linear regression equation. The 80% of the hypotheses of correlation and influence were established, and the research was reached a number of conclusions. Including the fluctuation of the level of strategic thinking capabilities in the sample surveyed. Although, there are certain levels, but an organization of this importance need to be higher. Based on these conclusions, the researcher has made some recommendations to address the findings of the research. Reflexión del pensamiento estratégico sobre el cambio organizacional Resumen El propósito de esta investigación
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