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.
Long memory analysis is one of the most active areas in econometrics and time series where various methods have been introduced to identify and estimate the long memory parameter in partially integrated time series. One of the most common models used to represent time series that have a long memory is the ARFIMA (Auto Regressive Fractional Integration Moving Average Model) which diffs are a fractional number called the fractional parameter. To analyze and determine the ARFIMA model, the fractal parameter must be estimated. There are many methods for fractional parameter estimation. In this research, the estimation methods were divided into indirect methods, where the Hurst parameter is estimated fir
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The article reflects the results of the analysis of the use of metaphors as one of the main means used by Lyudmila Ulitskaya when writing the novel “Sincerely Yours Shurik” to form the image of the main hero in the novel. The main purpose of the article is to consider metaphors, which helped the author to form the image of the main character Shurik in the text space through the stages of his life path, closely related to the people around him, who is always happy to be useful (hence the title "Sincerely Yours"), among which the female images of his relatives, girlfriends and others stand out as a special layer in the narrative. And in the course of the study, the following tasks were solved: the metaphors that make up the image of the
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Objective: The present study investigates whether the exposure to low-power diode laser induces denaturation in red blood cell (RBC) membrane protein composition, and determines the irradiation time for when denaturation of membrane protein process begins. Background: A low-energy laser has been used extensively in medical applications. Several studies indicated significant positive effects of laser therapy on biological systems. In contrast, other studies reported that laser induced unwanted changes in cell structure and biological systems. The present work studied the effect of irradiation time of low-power diode laser on the structure of membrane proteins of human RBCs. Materials and methods: The RBC suspension was divided into five equa
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Profound maternal hemodynamic changes occur in order to satisfy the demands of a growing foetus. Early in pregnancy, peripheral vascular resistance (PVR) lowers, generating a considerable rise in cardiac output. Many parameters are employed for measuring the LV systolic function with different echocardiographic modalities including: M-Mode echocardiography, two-dimensional echocardiography, three-dimensional echocardiography, tissue doppler imaging.
In this work, (CdO)1-x (CoO)x thin films were prepared on glass slides by laser-induced plasma using Nd:YAG laser with (λ=1064 nm) and duration (9 ns) at different laser energies (200-500 mJ) with ratio (x=0.5), The influence of laser energy on structural and optical properties has been studied. XRD patterns show the films have a structure of polycrystalline wurtzite. As for AFM tests results for the topography of the surface of the film, where the results showed that the grain size and the average roughness increase with increasing laser energy. The optical properties of all films were also studied and the results showed that the absorption coefficient for within the wavelength range (280-1100 nm), The value of the optical power gap fo
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One of the most important parameters determining structural members' durability and strength is the fire flame's influence and hazard. Some engineers have advocated using advanced analytical models to predict fire spread impact within a compartment and considering finite element models of structural components to estimate the temperatures within a component using heat transfer analysis. This paper presented a numerical simulation for a reinforced concrete beam’s structural response in a case containing Water Absorbing Polymer Spheres (WAPS) subjected to fire flame effect. The commercial finite element package ABAQUS was considered. The relevant geometrical and material parameters of the reinforced concrete beam model a
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One of the most important parameters determining structural members' durability and strength is the fire flame's influence and hazard. Some engineers have advocated using advanced analytical models to predict fire spread impact within a compartment and considering finite element models of structural components to estimate the temperatures within a component using heat transfer analysis. This paper presented a numerical simulation for a reinforced concrete beam’s structural response in a case containing Water Absorbing Polymer Spheres (WAPS) subjected to fire flame effect. The commercial finite element package ABAQUS was considered. The relevant geometrical and material parameters of the reinforced concrete beam model at elevated t
... Show MoreThe result revealed that the peak of population density of cabbage aphid Brevicoryne brassicae was 523.20 individuals/plant on 21 March in edges of rapeseed field and was 1141.67 individuals/plant in center of the field. Results revealed that population density of cabbage aphid in rapeseed fields surrounded by cover crops significantly were low compared with that of monoculture rapeseed. The location of rapeseed plants (in edges or in center) significantly affected (p<0.05) the tested pest density, e.g. optimum density was 146.69 individuals/plant in the center of the field. Whereas was 93.32 in the edges. Effect of the interaction between location and surrounding vegetation was significant on aphid density, which their population densit
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One of the most important parameters determining structural members' durability and strength is the fire flame's influence and hazard. Some engineers have advocated using advanced analytical models to predict fire spread impact within a compartment and considering finite element models of structural components to estimate the temperatures within a component using heat transfer analysis. This paper presented a numerical simulation for a reinforced concrete beam’s structural response in a case containing Water Absorbing Polymer Spheres (WAPS) subjected to fire flame effect. The commercial finite element package ABAQUS was considered. The relevant geometrical and material parameters of the reinforced concrete beam model at elevated t
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