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.
Activated carbon derived from Ficus Binjamina agro-waste synthesized by pyro carbonic acid microwave method and treated with silicon oxide (SiO2) was used to enhance the adsorption capability of the malachite green (MG) dye. Three factors of concentration of dye, time of mixing, and the amount of activated carbon with four levels were used to investigate their effect on the MG removal efficiency. The results show that 0.4 g/L dosage, 80 mg/L dye concentration, and 40 min adsorption duration were found as an optimum conditions for 99.13% removal efficiency. The results also reveal that Freundlich isotherm and the pseudo-second-order kinetic models were the best models to describe the equilibrium adsorption data.
The variation in wing morphological features was investigated using geometric morphometric technique of the Sand Fly from two Iraqi provinces Babylon and Diyala . We distributed eleven landmarks on the wings of Sand Fly species. By using the centroid size and shape together, all species were clearly distinguished. It is clear from these results that the wing analysis is an essential method for future geometric morphometry studies to distinguish the species of Sand Flies in Iraq.
The two-neutron halo-nuclei (17B, 11Li, 8He) was investigated using a two-body nucleon density distribution (2BNDD) with two frequency shell model (TFSM). The structure of valence two-neutron of 17B nucleus in a pure (1d5/2) state and in a pure (1p1/2) state for 11L and 8He nuclei. For our tested nucleus, an efficient (2BNDD's) operator for point nucleon system folded with two-body correlation operator's functions was used to investigate nuclear matter density distributions, root-mean square (rms) radii, and elastic electron scattering form factors. In the nucleon-nucleon forces the correlation took account of
... Show MoreSpintronic offers a solution by exploiting spin instead of electron charge since spin current propagation can occur in principle without dissipation. One of the applications involve within this project for storage media is heat-assisted magnetic recording (HAMR). The objective of this study is to simulate the behavior of thermal gradient to generate a pure spin current using an ultrafast femtosecond (fs) laser in a nano-sized multilayered structure of (Al2O3/Ni81Fe19 (Py)/Cu/Y3Fe5O12 (YIG)/Gd3Ga5O12 (GGG)) at room temperature. A ferromagnetic/spacer/magnetic insulator nano-sized multilayered is the proposed structure f
... Show MoreThe current study used extracts from the aloe vera (AV) plant and the hibiscus sabdariffa flower to make Ag-ZnO nanoparticles (NPs) and Ag-ZnO nanocomposites (NCs). Ag/ZnO NCs were compared to Ag NPs and ZnO NPs. They exhibited unique properties against bacteria and fungi that aren't present in either of the individual parts. The Ag-ZnO NCs from AV showed the best performance against E. coli, with an inhibition zone of up to 27 mm, compared to the other samples. The maximum absorbance peaks were observed at 431 nm and 410 nm for Ag NPs, at 374 nm and 377 nm for ZnO NPs and at 384 nm and 391 nm for Ag-ZnO NCs using AV leaf extract and hibiscus sabdariffa flower extract, respectively. Using field emission-scanning electron microscopes (FE-
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The research aims to measure the level of critical thinking skills among students of A’Sharqiah University in the Sultanate of Oman, as well as identify the level of their availability based on the variables: gender, academic level, school year, cumulative average, and general diploma / high school ratio. The researchers used the descriptive approach. To achieve the objectives of the study, they used The California Test for Critical Thinking Skills Picture (A) after evaluation (Farraj, 2006). It was applied to a sample of (487) students from A’sharqiah University. The results of the study found that the critical thinking skills of A’sharqiah University students are below the educationally acceptabl
... Show MoreThe possibility of using activated carbon developed from date palm seeds wastes as a permeable reactive barrier (PRB) to remove copper from polluted shallow groundwater was investigated. The activated carbon has been developed from date palm seeds by dehydrating methods using concentrated sulfuric acid. Batch tests were performed to characterize the equilibrium sorption properties of new activated carbon in copper-containing aqueous solutions, while the sandy soil (aquifer) was assumed to be inert. Under the studied conditions, the Langmuir isotherm model gives a better fit for the sorption data of copper by activated carbon than other models. At a pilot scale, One-dimensional column experiments were performed, and an integrated model ba
... Show MoreA series of new aromatic polyesters have been synthesized by polycondensation of different aromatic diols (M1, M2 ,M3) with different dicarboxlic acids (4,4'azo di benzoic acid, malic acid and adipic acid) using dibutyltine dilaurate as catalyst . The preparation of thermally stable polyesters was successfully applied with good yields (60-85%). All polyesters (PE1-PE4) containing aliphatic methylene linkage, and azo group in the main chain. The resulted polymers are readily soluble in aprotic polar solvents , such as (pyridine , CHCl3 , CH2Cl2 , NaOH , H2SO4 , HNO3 , acetone , benzene , DMF , DMSO , THF) without need for heating. Thermal analysis of polyesters by Thermo Gravimetric Analysis (TGA) reveals that these aromatic polyesters po
... Show MoreThis work investigates the impacts of eccentric-inclined load on ring footing performance resting on treated and untreated weak sandy soil, and due to the reduction in the footing carrying capacity due to the combinations of eccentrically-inclined load, the geogrid was used as reinforcement material. Ring radius ratio and reinforcement depth ratio parameters were investigated. Test outcomes showed that the carrying capacity of the footing decreases with the increment in the eccentric-inclined load and footing radius ratio. Furthermore, footing tilt and horizontal displacement increase with increasing the eccentricity and inclination angle, respectively. At the same time, the increment in the horizontal displacement due t
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