This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study. The results portray satisfactory geometrical parameters for bulk CoCu2O3, and a band gap of 1.25 e V. Furthermore, we clarified the stoichiometrically balanced inverted (010)CoCuO, and the non-stoichiometric (001)CuOCu, (001)CoOCo, (110)OCoO and (110)CoOCu surface terminations as the most stable configurations, out of which, the (001)CuOCu shows the optimum stability in ambient conditions. The systematic approach applied in this study should prove instrumental for the analysis of other 3-element multicomponent systems. To the best of our knowledge, the present study is the first to report DFT + U analysis to any 3-multicompnent systems with two of them requires inclusion of U treatment (i.e., f- and d- orbitals) in the electronic structure calculations.
The study aims at finding out:
1. The students' attitude towards the mixed learning at the university.
2. The statistically significant differences in attitude towards the mixed learning at the university according to the specialization variable.
3. The statistically significant differences in attitude towards the mixed learning at the university according to the gender variable.
The researcher has constructed a scale for measuring the students' attitude towards the mixed learning at the university.
After assuring its validity and reliability, the scale has been given to a sample of (100) students. The sample is selected randomly from (4) colleges of the university of Baghdad, (2) for scientific specialization and (2)for h
An abstract is a brief summary of a research article, thesis, Schiff base ligand (L) was prepared by the reaction of 4-aminantipyrine with o-phenylenediamine, the prepared ligand characterized by Micro elemental Analysis, FT. IR, UV-Vis, and 1H,13C-NMR spectroscopy.complexes of Mn(II), Co(II), Ni(II), Cu(II) and Hg(II) with Schiff base and 1,10-phenanthroline (Phen) have been investigated in aqueous ethanol with (1:1:1) (M:L:Phen). The prepared complexes were characterized using flame atomic absorption, (C. H. N) Analysis, FT. IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. From the obtained data the octahedral structure was suggested for all complexes. The biological screening effects o
... Show MoreBackground: This study was conducted to evaluate the surface roughness and dimensional accuracy of commercially obtainable alginate impression material in terms of imbibition after immersion in two different media. Materials and method: Two disinfecting agents, ethanol 70% and povidone-iodine 4%, were used to access the dimensional accuracy and surface roughness of alginate impression material. Weights of specimen discs of alginate impressions were measured before and immediately after immersion to gain a measure of imbibition. For surface roughness, disinfected specimens rectangle was examined before and after disinfection. Results: Minimal changes in weight were observed after disinfection, but a statistically non-significant differenc
... Show MoreIn this work, monitoring of monthly variation (from May 2016 to October 2016) in the concentration of the metals (Co, Zn, Cd, Pb, Ni and Fe) from Al-Diwaniya city of Iraq. Investigation about the pollution with these metals was achieved from five selected sites locate in study area by flame atomic absorption spectroscopy. The results showed a wide variation in the levels of heavy metals from site to site and from month to month. A total of 180 surface soil samples were analyzed to detecting the pollution with selected samples. The resultsshowed that the highest concentration with Ni was 6.290 mg kg-1 while the lowest concentration detected with Ni was 0.080 mg kg-1. The results of pollution index (enrichment factor, contamination factor, po
... Show MoreIn this paper, a cognitive system based on a nonlinear neural controller and intelligent algorithm that will guide an autonomous mobile robot during continuous path-tracking and navigate over solid obstacles with avoidance was proposed. The goal of the proposed structure is to plan and track the reference path equation for the autonomous mobile robot in the mining environment to avoid the obstacles and reach to the target position by using intelligent optimization algorithms. Particle Swarm Optimization (PSO) and Artificial Bee Colony (ABC) Algorithms are used to finding the solutions of the mobile robot navigation problems in the mine by searching the optimal paths and finding the reference path equation of the optimal
... Show MoreA new chelate polymer (2-5-hydroxy-3-methyl-2- (3-nonyl benzene) imino) methyl) benzyl) 4-6-dimethyphenol] (K4) was prepared by using the condensation reaction method and identified by several techniques, including FT-IR, NMR, and atomic absorption spectroscopy, as well as TG-DTA thermal analysis. The kinetic equilibrium for the sorption of lead and cadmium ions on the chelate polymer surface was also investigated. The results showed that the sorption of both ions followed the pseudo-first-order and pseudo-second-order kinetic equilibrium. The rate constant values of pseudo-first-order reaction were equal to 0.062 and 0.057 min-1 , while the values of pseudo-second-order were 0.0103 and 0.053 L.m
... Show MoreIn modern hydraulic control systems, the trend in hydraulic power applications is to improve efficiency and performance. “Proportional valve” is generally applied to pressure, flow and directional-control valves which continuously convert a variable input signal into a smooth and proportional hydraulic output signal. It creates a variable resistance (orifice) upstream and downstream of a hydraulic actuator, and is meter in/meter out circuit and hence pressure drop, and power losses are inevitable. If velocity (position) feedback is used, flow pattern control is possible. Without aforementioned flow pattern, control is very “loose” and relies on “visual” feed back by the operator. At this point, we should examine how this valv
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