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 study included general survey of some districts of Iraq in order to determinate new distribution areas for 33 species of the genus salvia L. ,new collections obtained , new locations for many species recorded. Observed specimens in most Iraqi herbaria were studies and identified. ,the flowering period were also studied
While providing important news information, News tickers ( also called sliders or crawlers ) have become one of the methods used daily by satellite channels, because it’s almost a continuous news coverage and as it seems, it has become today an addition to the news world. Hence, satellite channels need to look for a mechanism to build news tickers in order to develop them even though they are still today not recognisable and in need of being classified in a radio or television art, and that is not easy. This research sheds light on the construction of the slider of a news satellite channel, which is important according to our modest convictions, as it can be the beginning of a long scientific research in a new field of study. The probl
... Show MoreThe process of digital transformation is considered one of the most influential matters in circulation at the present time, as it seeks to integrate computer-based technologies into the public services provided by companies or institutions. To achieve digital transformation, basics and points must be established, while relying on a set of employee skills and involving customers in developing this process. Today, all governments are seeking electronic transformation by converting all public services into digital, where changes in cybersecurity must be taken into account, which constitutes a large part of the priorities of nations and companies. The vulnerability to cyberspace, the development of technologies and devices, and the use
... Show MoreThe cross section evaluation for (α,n) reaction was calculated according to the available International Atomic Energy Agency (IAEA) and other experimental published data . These cross section are the most recent data , while the well known international libraries like ENDF , JENDL , JEFF , etc. We considered an energy range from threshold to 25 M eV in interval (1 MeV). The average weighted cross sections for all available experimental and theoretical(JENDL) data and for all the considered isotopes was calculated . The cross section of the element is then calculated according to the cross sections of the isotopes of that element taking into account their abundance . A mathematical representative equation for each of the element
... Show MoreThis study explores the role of nanomaterials in the performance of asphalt binders and mixtures. Two commonly available nanomaterials, i.e., nanosilica (NS) and nanoalumina (NA), were used at contents of 0%, 2%, 4%, 6%, and 8% by weight of asphalt binder. A set of experiments was carried out at the binder level to investigate properties such as penetration, softening point, aging-related mass loss, nanomaterial dispersion (storage stability), and workability (rotational viscosity). In addition, the suitability of NS and NS was also assessed through the testing of nanomodified asphalt mixtures, which focused on Marshall properties, the resilient modulus, moisture susceptibility, permanent deformation, and fatigue resistance. The findings in
... Show MoreElectrical properties were studied for Pectin/PVA graphene composites films and the effect of aqueous interaction on their properties. The conductivity and the dielectric constant of this composite are important because Polysaccharide like pectin is increasingly being used in biomedical applications and as nanoparticles coating materials. The Dielectric and conductivity of composite films were compared in dry and wet condition the differences in the results were attributed to the water molecules and the hydrogen bond which connect the three composite compounds (Pectin, PVA and Graphene) together. These connections were allowed the hydrogen and hydroxyl group’s migrations in the composite super molecules. On the other hand, graphene was pr
... Show MoreThe structure, optical, and electrical properties of SnSe and its application as photovoltaic device has been reported widely. The reasons for interest in SnSe due to the magnificent optoelectronic properties with other encouraging properties. The most applications that in this area are PV devices and batteries. In this study tin selenide structure, optical properties and surface morphology were investigated and studies. Thin-film of SnSe were deposit on p-Si substrates to establish a junction as solar cells. Different annealing temperatures (as prepared, 125,200, 275) °C effects on SnSe thin films were investigated. The structure properties of SnSe was studied through X-ray diffraction, and the results appears the increasing of the peaks
... Show MoreBackground: Treatment of malocclusions using removable orthodontic appliances may prepare new stagnant areas susceptible for colonization and retention of Candida species, therefore; the aim of this study was to investigate the effect of upper removable orthodontic appliances on the mucosal Candidal count in group of apparently healthy orthodontic patients. Materials and Methods: Patients enrolled in this study were children aged 8-12 years having upper removable orthodontic appliances. Candidal counts at six mucosal sites were estimated using Imprint Culture method before, 14 and 28 days during orthodontic therapy. Results: Whole mouth and individual mucosal sites for Candidal counts increase significantly during treatment with upper remov
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