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.
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Birds of prey (Raptors) are top predator avian species that many migrate annually through Mesopotamian marshes in southern Iraq toward their wintering grounds in Arabia and Africa, while others are breeding residents; however, information on their current status is scarce. From January 2016 to April 2019, a total of 20 field expeditions were conducted in the geographical zone of the Mesopotamian marshes, wetlands of international importance. The survey covered the Central Marshes, Al-Hammar and Hawizeh Marsh. One of the objectives of the field surveys is to list the raptors species that wintering and/or migrating through the Mesopotamian marshes and to understand their current spatial and temporal distribution. In the present study, a to
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The external shocks are one of the phenomena that the Iraqi economy is exposed to over a period of time. It is referred to as changes and events that come from outside the economic system and extends to many economic variables. However, foreign direct investment may be severely affected due to the extreme sensitivity to changes and local and international developments. This type of trauma and its characteristics to help manage and cope with external shocks, and in order to avoid the standard problems experienced by some models of simple linear regression, multi-linear regression models were used with variables Scientific and other dummy variables .
The study foun
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Background: White spot lesion is the first visible sign of dental caries that is characterized by demineralized lesion underneath an intact surface. Several studies demonstrated that they could be treated using noninvasive techniques like the use of fluoride or casein phospho-peptide and amorphous calcium phosphate. Improvement in aesthetic outcomes by covering the demineralized enamel is one of the advantages of the use of resin infiltration and opal-ustre microabrasion, which are two new techniques that had been used for treatment of white spot lesion. The purpose of this study was to evaluate the impact of resin infiltration and microabrasion in the microhardness of the artificial white spot lesions at various depths. Material and method
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In this research, damping properties for composite materials were evaluated using logarithmic decrement method to study the effect of reinforcements on the damping ratio of the epoxy matrix. Three stages of composites were prepared in this research. The first stage included preparing binary blends of epoxy (EP) and different weight percentages of polysulfide rubber (PSR) (0%, 2.5%, 5%, 7.5% and 10%). It was found that the weight percentage 5% of polysulfide was the best percentage, which gives the best mechanical properties for the blend matrix. The advantage of this blend matrix is that; it mediates between the brittle properties of epoxy and the flexible properties of a blend matrix with the highest percentage of PSR. The second stage
... Show MoreMatrix acidizing is a good stimulation process in which acid is introduced into the reservoir near the wellbore area via the wellbore or coil tubing. In the oil industry, formation damage is a prevalent problem. Bypassing wellbore damage by producing wormholes in carbonate reservoirs is the main purpose of acidizing the matrix of the formation. When doing lab tests, scientists are looking for a wormhole-inducing injection rate that can be used in the field. Meantime the ongoing works on the Ahdeb oil field's Mishrif reservoir, several reports have documented the difficulties encountered during stimulation operations, including high injection pressures that make it difficult to inject acid into the reservoir formation; and only a few
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The centers of cities and historical quarter are exposed to a severe threat to the values of the physical and legal urban environment as a result of the value deterioration and the emergence, emergence and spread of new values on the intellectual and urban context, which generates the loss of the urban environment for its spatio-temporal continuity, flexibility, adaptation and continuity, and thus urban obsolescence, Hence the problem of the research in “the lack of comprehensiveness of studies on the phenomenon of urban obsolescence and its impact on the decline in the values of the quality of the built environment in historic
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