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.
Nowadays, energy demand continuously rises while energy stocks are dwindling. Using current resources more effectively is crucial for the world. A wide method to effectively utilize energy is to generate electricity using thermal gas turbines (GT). One of the most important problems that gas turbines suffer from is high ambient air temperature especially in summer. The current paper details the effects of ambient conditions on the performance of a gas turbine through energy audits taking into account the influence of ambient conditions on the specific heat capacity ( , isentropic exponent ( ) as well as the gas constant of air . A computer program was developed to examine the operation of a power plant at various ambient temperature
... Show MoreThis research is an attempt to develop exercise with weights to strengthen some of the striking muscles in the shoulder and arm and to develop the accuracy of the smash and rectum skills. The importance of this paper lies in the study of moments of force to achieve the ability to control muscular work and to explore the impact of physical and skill exercises with weights to develop moments of force for some muscles. The experimental method on a sample of players, selected according to the intentional method, including ( 9) advanced players representing Air Force Club participating in the Premier League for season 2011-2012. It is concluded that the exercises proposed have their effective impact on developing the variables of moments force f
... Show MoreIn order to implement the concept of sustainability in the field of construction, it is necessary to find an alternative to the materials that cause pollution by manufacturing, the most important of which is cement. Because factory wastes provide siliceous and aluminous materials and contain calcium such as fly ash and slag that are used in the production of high-strength geopolymer concrete with specifications similar to ordinary concrete, it was necessary for developing this type of concrete that is helping to reduce CO2 (dioxide carbon) in the atmosphere. Therefore, the aim of this study was to study the influence of incorporating various percentages of slag as a replacement for fly ash and the effect of sl
... Show MoreCombination therapy with a dipeptidyl peptidase–4 inhibitor and metformin or metformin+ glibenclamide results in substantial and additive glucose- lowering effects in Iraqis patients with type 2 diabetes mellitus . This study evaluated the glycemic control by using two groups of combinations of drugs metformin + glibenclamide and metformin + sitagliptin in Baghdad teaching hospital / medical city. 68 T2DM patients and 34 normal healthy individuals as control group were enrolled in this study and categorized in to two treatment groups. The group 1 (34 patients ) received ( metformin 500 mg three times daily + glibenclamide 5 mg twice daily ) and the group 2 (34 patients) received (metformin 500 mg three times daily + sitaglip
... Show MoreIraqi calcium bentonite was activated via acidification to study its structural and electrical properties. The elemental analysis of treated bentonite was determined by using X-ray fluorescence while the unit crystal structure was studied through X-ray diffraction showing disappearance of some fundamental reflections due to the treatment processes. The surface morphology, on the other hand, was studied thoroughly by Scanning Electron microscopy SEM and Atomic Force Microscope AFM showing some fragments of montmorillonite sheets. Furthermore, the electrical properties of bentonite were studied including: The dielectric permittivity, conductivity, tangent loss factor, and impedance with range of frequency (0.1-1000 KHz) at different temperatu
... Show MoreThe study is about Maxwell , three dimensions of non – Newtonian fluid. Method of th Homotopy applied to analysis mass transfer and heat with thermophoresis effects. (Sc), Impact of therrmophoretic (𝜏), magnetic (M), Biot (γ), radiation (Rd),Schmidt Prandtle (Pr) parameters and ratio parameter(β) on concentration, temperature are offered in the paper.
Mixture experiments are response variables based on the proportions of component for this mixture. In our research we will compare the scheffʼe model with the kronecker model for the mixture experiments, especially when the experimental area is restricted.
Because of the experience of the mixture of high correlation problem and the problem of multicollinearity between the explanatory variables, which has an effect on the calculation of the Fisher information matrix of the regression model.
to estimate the parameters of the mixture model, we used the (generalized inverse ) And the Stepwise Regression procedure
... Show MoreThe aim of this work is study the partical distribution function g(r12,r1) for Carbon ion cases (C+2,C+3,C+4) in the position space using Hartree-Fock's Wave function, and the partitioning technique for each shell which is represented by Carbon Ions [C+2 (1s22s2)], [C+3 (1s22s)] and [C+4 (1s2)]. A comparision has been made among the three Carbon ions for each shell. A computer programs (MATHCAD ver. 2001i) has been used texcute the results.