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 economic units always sought to maintain its market position and Trchinh the technology management and modern methods that will support success factors .vdila about it has become a customer and one profitability analysis of the most practical way benefit of economic units as modern management focus their attention on achieving this satisfaction, as the customers make up the axis of the success of every organization and that there are many government units aiming to profit directs attention to customers and the number of these units increased continuously. The administration used the customer profitability analysis in order to obtain information to assist in making and decision-making process. How to use modern tec
... Show MoreThis study conducted an analytical investigation on the behavior of concrete beams with openings reinforced by glass-fiber-reinforced polymer (GFRP) bars. In this study, five proposed beams reinforced by GFRP bars as flexural and shear reinforcement with openings were numerically examined. The variables were the opening orientation (vertical and horizontal) and the number of openings. These openings were located within the flexural zone of the proposed beams. The result shows that the vertical openings had a significant effect over the horizontal openings on reducing the ultimate load and increasing the mid-span deflection compared with the control beam. Moreover, the results showed t
This research investigates the adsorption isotherm and adsorption kinetics of nitrogen from air using packed bed of Li-LSX zeolite to get medical oxygen. Experiments were carried out to estimate the produced oxygen purity under different operating conditions: input pressure of 0.5 – 2.5 bar, feed flow rate of air of 2 – 10 L.min-1 and packing height of 9-16 cm. The adsorption isotherm was studied at the best conditions of input pressure of 2.5 bar, the height of packing 16 cm, and flow rate 6 Lmin-1 at ambient temperature, at these conditions the highest purity of oxygen by this system 73.15 vol % of outlet gas was produced. Langmuir isotherm was the best models representing the experimental data., and the m
... Show Morecomposition,depiction,antibacterial,antioxidant,and cytotoxicity activities studies of a new nano-sized binuclear metal(||) schiff base complexes
The present work included study of the effects of weather conditions such as solar radiation and ambient temperature on solar panels (monocrystalline 30 Watts) via proposed mathematical model, MATLAB_Simulation was used by scripts file to create a special code to solve the mathematical model , The latter is single –diode model (Five parameter) ,Where the effect of ambient temperature and solar radiation on the output of the solar panel was studied, the Newton Raphson method was used to find the output current of the solar panel and plot P-V ,I-V curves, the performance of the PV was determined at Standard Test Condition (STC) (1000W/m2)and a comparison between theoretical and experimental results were done .The best efficiency
... Show MoreNew metal ions complexes of tridentate ligand (1-((dicyclohexylamino) methyl)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrzol-4-ylimino) indolin-2-one) have been synthesized and characterized by chemical-physical analysis. The ligand acts as a tridentate for the complexation reaction with all metal ions. The new complexes, possessing the general formula [M(L)Cl]Cl where M=[Ni(II), Cu(II), Zn(II), Pd(II), Cd(II), Pt(IV) and Hg(II) ] ,show tetrahedral geometry. All complexes ,except Pd(II) complex which has a square planar geometry and Pt(IV) which show an octahedral geometry. The geometry of the prepared compounds has been proposed in another method theoretically by using one of the calculation molecular programs (Hype
... Show MoreThis research was carried out to study the effect of plants on the wetted area for two soil types in Iraq and predict an equation to determine the wetted radius and depth for two different soil types cultivated with different types of plants, the wetting patterns for the soils were predicted at every thirty minute for a total irrigation time equal to 3 hr. Five defferent discharges of emitter and five initial volumetric soil moisture contents were used ranged between field capacity and wilting point were utilized to simulate the wetting patterns. The simulation of the water flow from a single point emitter was completed by utilized HYDRUS-2D/3D software, version 2.05. Two methods were used in developing equations to predict the domains o
... Show MoreBackground:-Osteoarthritis (OA) is the most common form of arthritis and the leading source of physical disability in elderly people. The Prevalence of OA is increasing and will continue to do so as the population gets older. The OA is predominantly managed in primary care centers by primary health care physicians and much can be done to alleviate symptoms from osteoarthritis by combinations of therapeutic options including pharmacological and non-pharmacological treatments.
Objectives of study :- To assess the knowledge, attitude and practice of Iraqi PHCC physicians in Baghdad, AL-Rusafa, regarding the management of osteoarthritis patient, and it's association with sociodemogra
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Anaerobic digestion process of organic materials is biochemical decomposition process done by two types of digestion bacteria in the absence of oxygen resulting in the biogas production, which is produced as a waste product of digestion. The first type of bacteria is known as acidogenic which converts organic waste to fatty acids. The second type of bacteria is called methane creators or methanogenic which transforms the fatty acids to biogas (CH4 and CO2). The considerable amounts of biodegradable constitutes such as carbohydrates, lipids and proteins present in the microalgae biomass make it a suitable substrate for the anaerobic digestion or even c
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