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.
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 acetyl
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Abstract- Plasma parameters in a planar dc-sputtering discharge in argon were measured by cylindrical electrostatic probe (Langmuir probe).Electron density, electron temperature, floating potential, and space potential were monitored as a function of working discharge pressure. Electrostatic probe and supporting circuit were described and used to plot the current – voltage characteristics. Plasma properties were inferred from the current-voltage characteristics of a single probe positioned at the inter-cathode space. Typical values are in the range of (10-16 -10-17) m-3 and (2.93 – 5.3) eV for the electron density and the electron temperature respectively.
Numerical simulations have been carried out on the solar chimney power plant systems. This paper gives the flow field analysis for a solar chimney power generation project located in Baghdad. The continuity, Naver-stockes, energy and radiation transfer equations have been solved and carried out by Fluent software. The governing equations are solved for incompressible, 3-D, steady state, turbulent is approximated by a standard k - model with Boussiuesq approximation to study and evaluate the performance of solar chimney power plant in Baghdad city of Iraq. The different geometric parameters of project are assumed such as collector diameter and chimney height at different working conditions of solar radiation intensity (300,450,600,750
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The aim of this paper is to design fast neural networks to approximate periodic functions, that is, design a fully connected networks contains links between all nodes in adjacent layers which can speed up the approximation times, reduce approximation failures, and increase possibility of obtaining the globally optimal approximation. We training suggested network by Levenberg-Marquardt training algorithm then speeding suggested networks by choosing most activation function (transfer function) which having a very fast convergence rate for reasonable size networks. In all algorithms, the gradient of the performance function (energy function) is used to determine how to
... Show MoreThe possible effect of the collective motion in heavy nuclei has been investigated in the framework of Nilson model. This effect has been searched realistically by calculating the level density, which plays a significant role in the description of the reaction cross sections in the statistical nuclear theory. The nuclear level density parameter for some deformed radioisotopes of (even- even) target nuclei (Dy, W and Os) is calculated, by taking into consideration the collective motion for excitation modes for the observed nuclear spectra near the neutron binding energy. The method employed in the present work assumes equidistant spacing of the collective coupled state bands of the considered isotopes. The present calculated results for f
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The materials of soil were affected by multi reasons; such as human activities, floods, tidal waves, ... etc. The change of the soil contents could be measured through different indexes; such as electric conductivities, salinity, concentration of the heavy elements, and concentration of essential elements ... etc. The land cover is affected by natural influences, like tidal energy, which plays a negative role in the salinization of land adjacent to the coasts, causing a problem for soils in all its details represented in changing of the dissolved elements in soil. One of the most important natural factors that cause soil salinity is human activity in all its forms, and one of the most important causes of salinity is the phenomenon o
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Nowadays, the field of radionuclide treatment is enjoying an exciting stage and preparing for further growth and progress in the future. For instance, in Asia, the large spread of liver and thyroid diseases has resulted in several new developments/clinical trials using molecular radiotherapy (i.e. targeted radionuclide therapy). Iodine-124 has unique physical properties including long half-life that adding an advantage for pharmacokinetics and radiopharmaceutical analysis. One of its applications in nuclear medicine is in Positron Emission Tomography (PET).
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