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.
Fever is a common illness in the pediatric age group ,the causes could be viral ,bacterial and fungal , this study was focused on bacterial pathogens as gram positive like Staphylococci, coagulase positive or negative ,Streptococci and gram negative like E-coli , Klebsialla ,Proteus, Pseudomonas, Burkhoderia , Acinetobacter and others like Pusturella ,E-alkalescendiaper, Haemophillus influenza and yeast like candida . Four thousand and seventy eight blood samples (4078)were collected in a period between January 2011 and the end of May 2012 at the child welfare hospital ,all the samples were cultured on suitable culture media and then biochemical tests were done using API-E 20 and sugar fermentation tests ,sensitivity
... Show Moreis divided into two chapter:Chapter one to ensure asyslematic framework for research amd included aresearch problem and also inchuded on the importance of research and the need for him as well as to clarify. The second chapter inchuded a theoretical framework: theoretical framework has been divided into two section. The first topic: poetics transformations The second topic: poetics and scale of rheloric in the film After the comp of the theoretical framework; so the researcher analyzed the film (Antichrist) has arrived ataset of resuits was including
The flow in a manifolds considered as an advanced problem in hydraulic engineering applications. The objectives of this study are to determine; the uniformity qn/q1 (ratio of the discharge at last outlet, qn to the discharge at first outlet, q1) and total head losses of the flow along straight and rectangular loop manifolds with different flow conditions. The straight pipes were with 18 m and 19 m long and with of 25.4 mm (1.0 in) in diameter each. While, the rectangular close loop configuration was with length of 19 m and with diameter of 25.4 mm (1.0 in) also. Constant head in the supply tank was used and the head is 2.10 m. It is found that outlets spacing and manifold configuration are the main factors aff
... Show MoreThe marshes form large areas in southern Iraq, which are large water bodies, covered by reeds and papyrus plants. The marshes are characterized by distinctive physical elements, which have given them a unique and unique identity that can be clearly distinguished by the physical pattern. The physical environment derives its identity through a group Of inputs that interact with each other and represent both cultural and social inputs of the most important inputs that affect the formation of identity, and in the physical environment of the Marshlands many of the symbols that are associated with the collective memory of individuals, these symbols have value in the community Thus, the preservation of these symbols and inherited from one gener
... Show MoreThe paper deals with claims in construction projects in Iraq and studies their types, causes, impacts, resolution methods and then proposes a management system to control the impacts of claims. Two parts have been done to achieve the research objective (theoretical part and practical part). The findings showed that the main types of the claims are extra work claims, different site condition claims, delay claims and the main causes of the claims are variation of the orders, design errors and omission, delay in payments by owner, variation in quantities and scheduling errors. The claims have bad impacts on the cost by increasing (10% to 25%) and also on the duration of the project by increasing from (25% to 50%).The negotiation is the main
... Show MoreThe role of the public sector- Investment customizations- economic embargo - The role of the private sector - Coexistence between the public and private sectors - Ratio of growth
A composite section is made up of a concrete slab attached to a steel beam by means of shear connectors. Under positive and negative bending moment, part of the slab will act as a flange of the beam, resisting the longitudinal compression or tension force. When the spacing between girders becomes large, it is evident that the simple beam theory does not strictly apply because the longitudinal stress in the flange will vary with distance from the girder web, the flange being more highly stressed over the web than in the extremities. This phenomenon is termed "shear lag". In this paper, a nonlinear three-dimensional finite element analysis is employed to evaluate and determine the actual effective slab width of the composite steel-concrete
... Show MoreThere were many ideas and opinions on the linkage between growth and economic reform in both developed and developing countries. The relationship is, of course, existed. Therefore, this research comes to analyses it in the Iraqi economy. This study is based on a hypothesis that the economic reformation in Iraq leads to lag level of growth with the of high rates of inflation. However, the study is designed to be included five sections. It found a positive relationship between the economic reformation and slowing of economic growth, in which the specified hypothesis is not fit to the economic reality in Iraq after 2003 &
... Show MoreFind cares studying ways in the development of industrial products and designs: the way the progressive development (how typical) and root development (jump design), was the aim of the research: to determine the effectiveness of the pattern and the jump in the development of designs and industrial products. After a process of analysis of a sample of research and two models of contemporary household electrical appliances, it was reached a set of findings and conclusions including:1-leaping designs changed a lot of entrenched perceptions of the user on how the product works and its use and the size and shape of the product, revealing him about the possibilities of sophisticated relationships with the product, while keeping the typical desi
... Show MoreMany cinematic adaptations were produced for the Grimms’ “Little Snow-White” (1812) including Mirror Mirror movie (2012), the contemporary version adapted by Taresm Singh. Singh’s version was able to depict the modern reality of women and went against patriarchy by embracing feminist ideologies of the fourth-wave feminism. Therefore, he challenged the ideologies of the mainstream cinema dominated by the patriarchal élite’s capitalist mode of production that still adhere to the stereotyped patriarchal image of women’s ‘victimization,’ ‘objectification’ and ‘marginalization,’ which did not represent women’s modern reality anymore. This paper, however, is a qualitative study aimed to prove that the femini
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