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.
wind load coefficient
Social media and networks rely heavily on images. Those images should be distributed in a private manner. Image encryption is therefore one of the most crucial components of cyber security. In the present study, an effective image encryption technique is developed that combines the Rabbit Algorithm, a simple algorithm, with the Attractor of Aizawa, a chaotic map. The lightweight encryption algorithm (Rabbit Algorithm), which is a 3D dynamic system, is made more secure by the Attractor of Aizawa. The process separates color images into blocks by first dividing them into bands of red, green, and blue (RGB). The presented approach generates multiple keys, or sequences, based on the initial parameters and conditions, which are
... Show MoreThe impact of decorating Fe, Ru, Rh, and Ir metals upon the sensing capability of a gallium nitride nanotube (GaNNT) in detecting chlorine trifluoride (CT) was scrutinized using the density functionals B3LYP and B97D. The interaction of the pristine GaNNT with CT was a physical adsorption with the sensing response (SR) of approximately 6.9. After decorating the above-mentioned metals on the GaNNT, adsorption energy of CT changed from −5.8 to −18.6, −18.9, −19.4, and −20.1 kcal/mol by decorating the Fe, Ru, Rh, and Ir metals into the GaNNT surface, respectively. Also, the corresponding SR dramatically increased to 39.6, 52.3, 63.8, and 106.6. This shows that the sensitivity of the metal-decorated GaNNT (metal@GaNNT) increased by in
... Show MoreZinc oxide (ZnO) nanostructures were synthesized through the hydrothermal method at various conditions growth times (6,7 and 8 hrs.) and a growth temperature (70, 90, and 100 ºC). The prepared ZnO nanostructure samples were described using scanning electron microscopy (SEM) and X-ray diffractometer to distinguish their surface morphologies and crystal structures. The ZnO samples were confirmed to have the same crystal type, with different densities and dimensions (diameter and length). The obtained ZnO nanostructures were used to manufacture gas sensors for NO2 gas detection. Sensing characteristics for the fabricated sensor to NO2 gas were examined at different operating temperatures (180, 200, 220, and 240) ºC with a low gas concentrati
... Show MoreIn this study, pure polylactic acid (PLA) and composite polylactic acid/ curcumin (PLA / Cur) were prepared by a suspension of ultrasonically agitated micrometer-sized curcumin powder, which was mixed with chloroform solvent under slow mechanical stirring and incorporated into the PLA. The resulting suspension was used to cast free-standing PLA / Cur composite films. The filler content was chosen to be 2.0 wt % curcumin. Physical properties (glass transition, temperature, mechanical and thermodynamic) were analyzed by Positron Annihilation Lifetime Spectroscopy (PALS), which is a unique tool for analyzing the defects of polymer materials. The free volume and holebility of PLA and PLA / Cur were studied 
... Show MoreTh paper scientifically deals with the Syrian crisis events erupted in 2011 using the historical descriptive and analytical approaches. The importance of the paper comes from the serious crisis that occurred in a region rich of historical crises, and natural resources attracting the attention of the major countries. The paper aims to show the Syrian crisis, its importance to Russia, the United States, and the regional countries, its impact on Russia economically and politically after the intervention, and Russia’s achievements on a global level holding the influential power on international decisions and other global events. The new Russian strategy has proven its worth in preserving its strategic interests as it could help the Syrian
... Show MoreIn this study, a mathematical model is presented to study the chemisorption of two interacting atoms on solid surface in the presence of laser field. Our mathematical model is based on the occupation numbers formula that depends on the laser field which we derived according to Anderson model for single atom adsorbed on solid surface. Occupation numbers formula and chemisorption energy formula are derived for two interacting atoms (as a diatomic molecule) as they approach to the surface taking into account the correlation effects on each atom and between atoms. This model is characterized by obvious dependence of all relations on the system variables and the laser field characteristics which gives precise description for the molecule –
... Show MoreAleppo bentonite was investigated to remove ciprofloxacin hydrochloride from aqueous solution. Batch adsorption experiments were conducted to study the several factors affecting the removal process, including contact time, pH of solution, bentonite dosage, ion strength, and temperature. The optimum contact time, pH of solution and bentonite dosage were determined to be 60 minutes, 6 and 0.15 g/50 ml, respectively. The bentonite efficiency in removing CIP decreased from 89.9% to 53.21% with increasing Ionic strength from 0 to 500mM, and it increased from 89% to 96.9% when the temperature increased from 298 to 318 K. Kinetic studies showed that the pseudo second-order model was the best in describing the adsorption sys
... Show MoreSolving problems via artificial intelligence techniques has widely prevailed in different aspects. Implementing artificial intelligence optimization algorithms for NP-hard problems is still challenging. In this manuscript, we work on implementing the Naked Mole-Rat Algorithm (NMRA) to solve the n-queens problems and overcome the challenge of applying NMRA to a discrete space set. An improvement of NMRA is applied using the aspect of local search in the Variable Neighborhood Search algorithm (VNS) with 2-opt and 3-opt. Introducing the Naked Mole Rat algorithm based on variable neighborhood search (NMRAVNS) to solve N-queens problems with different sizes. Finding the best solution or set of solutions within a plausible amount of t
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