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.
Steady natural and mixed convection flow in a square vented enclosure filled with water-saturated aluminum metal foam is numerically investigated. The left vertical wall is kept at constant temperature and the remaining walls are thermally insulated. Forced convection is imposed by providing an inlet at cavity bottom surface, and a vent at the top surface. Natural convection takes place due to the temperature difference inside the enclosure. Darcy-Brinkman-Forchheimer model for fluid flow and the two-equation of the local thermal non-equilibrium model for heat flow was adopted to describe the flow characteristics within the porous cavity. Numerical results are obtained for a wide range of width of the inlet as a fraction
... Show MoreMetal (III) and (II) coordination compounds of o- phenylenediamine, oxalic acid dihydrate and 8-hydroxyquinoline were synthesized for mixed ligand complexes and characterized using FT-IR, UV-Vis and mass spectra, atomic absorption, elemental analysis, electric conductance and magnetic susceptibility measurements. In addition, thermal behavior (TGA) of the metal complexes (1-6) showed good agreement with the formula suggested from the analytical data. The stoichiometric reaction between the metal (III) and (II) ions with three various ligands in molar ratio at aqueous ethyl alchol for (1:1:1:1) (M: O-PDA: OA: 8-HQ) [where M = Cr+3, Mn+2, Co+2, Ni+2. Cu+2 and Zn+2; O-PDA = O-Phenylenediamine; OA = Oxalic acid and 8-HQ = 8-Hydroxyquinoline]. R
... Show MoreThis paper considers and proposes new estimators that depend on the sample and on prior information in the case that they either are equally or are not equally important in the model. The prior information is described as linear stochastic restrictions. We study the properties and the performances of these estimators compared to other common estimators using the mean squared error as a criterion for the goodness of fit. A numerical example and a simulation study are proposed to explain the performance of the estimators.
Metal (III) and (II) coordination compounds of o- phenylenediamine, oxalic acid dihydrate and 8-hydroxyquinoline were synthesized for mixed ligand complexes and characterized using FT-IR, UV-Vis and mass spectra, atomic absorption, elemental analysis, electric conductance and magnetic susceptibility measurements. In addition, thermal behavior (TGA) of the metal complexes (1-6) showed good agreement with the formula suggested from the analytical data. The stoichiometric reaction between the metal (III) and (II) ions with three various ligands in molar ratio at aqueous ethyl alchol for (1:1:1:1) (M: O-PDA: OA: 8-HQ) [where M = Cr+3, Mn+2, Co+2, Ni+2. Cu+2 and Zn+2; O-PDA = O-Phenylenediamine; OA = Oxalic acid and 8-HQ = 8-Hydroxyquinoline]. R
... Show MoreThe purpose of this research is to synthesize a new mixed ligand Schiff base complexes of Co(II),Ni(II),Cu(II), Zn(II), Cd(II), and Hg(II),which are formulated from the Schiff base (L) that resulted from orthophathalaldehyde (2-PA) with 4-chloroaniline(4-NA). Diagnosis of prepared Ligand and its complexes is done by spectral methods as 1H–NMR, mass spectrometer, FTIR, UV-Vis, molar conductance, elemental microanalyses, atomic absoption and magnetic susceptibility. The analytical studyofall new complexes has shown octahedral geometries. Organic performance study of ligand Schiff base and its complexes reveals different activities agansit four types of bactria; two gram (+) and two gram (-) .
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
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In this study, optical fibers were designed and implemented as a chemical sensor based on surface plasmon resonance (SPR) to estimate the age of the oil used in electrical transformers. The study depends on the refractive indices of the oil. The sensor was created by embedding the center portion of the optical fiber in a resin block, followed by polishing, and tapering to create the optical fiber sensor. The tapering time was 50 min. The multi-mode optical fiber was coated with 60 nm thickness gold metal. The deposition length was 4 cm. The sensor's resonance wavelength was 415 nm. The primary sensor parameters were calculated, including sensitivity (6.25), signal-to-noise ratio (2.38), figure of merit (4.88), and accuracy (3.2)
... Show MoreA reliable and environmental analytical method was developed for the direct determination of tetracycline using flow injection analysis (FIA) and batch procedures with spectrophotometric detection. The developed method is based on the reaction between a chromogenic reagent (vanadium (III) solution) and tetracycline at room temperature and in a neutral medium, resulting in the formation of an intense brown product that shows maximum absorption at 395 nm. The analytical conditions were improved by the application of experimental design. The proposed method was successfully used to analyze samples of commercial medications and verified throughout the concentration ranges of 25–250 and 3–25 µg/mL for both FIA and batch procedures, respecti
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