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.
New mixed ligand complexes of some metal ions Zn(II), Cd(II) and Hg(II) were prepared by reacting with mixture of two bidentate ligands [ HL = (P-methyl anilino) –P– chloro phenyl acetonitrile and en = ethylene diamine] in a molar ratio of 1:1:1[ M : HL : en] in ethanol . The ligand HL was previously prepared by Strecker’s procedure which includes the reaction of p- toluidine with P- chlorobenzaldehyde in the presence of KCN in acidic medium. The structures of new compounds were identified by elemental analyses, atomic absorption and thermal analyses TG/DTG in addition to FTIR and U.V-VIS. Spectra. The electrical conductivity measurements of metal complexes were also determined. From the obtained data the octahedral structure was s
... Show MoreThe free Schiff base ligand (HL1) is prepared by being mixed with the co-ligand 1, 10-phenanthroline (L2). The product then is reacted with metal ions: (Cr+3, Fe+3, Co+2, Ni+2, Cu+2 and Cd+2) to get new metal ion complexes. The ligand is prepared and its metal ion complexes are characterized by physic-chemical spectroscopic techniques such as: FT-IR, UV-Vis, spectra, mass spectrometer, molar conductivity, magnetic moment, metal content, chloride content and microanalysis (C.H.N) techniques. The results show the formation of the free Schiff base ligand (HL1). The fragments of the prepared free Schiff base ligand are identified by the mass spectrometer technique. All the analysis of ligand and its metal complexes are in good agreement with th
... Show MoreThis paper is concerned with introducing and studying the M-space by using the mixed degree systems which are the core concept in this paper. The necessary and sufficient condition for the equivalence of two reflexive M-spaces is super imposed. In addition, the m-derived graphs, m-open graphs, m-closed graphs, m-interior operators, m-closure operators and M-subspace are introduced. From an M-space, a unique supratopological space is introduced. Furthermore, the m-continuous (m-open and m-closed) functions are defined and the fundamental theorem of the m-continuity is provided. Finally, the m-homeomorphism is defined and some of its properties are investigated.
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The research deals with the concept of rationalization of consumption, which is legitimately legitimized, by indicating the permissibility of consumption and its limits in Islam, the legitimate aspects of spending and its controls, and the concept of development in the Islamic economy. The researcher followed the descriptive method by presenting the legal texts and jurisprudential opinions and linking them to contemporary economic problems.The research has reached several conclusions, the most important of which is that the goal of Islam in relation to consumption is to inform the Muslim of the amount of economic maturity, and the truth of alms is good in money and religion. It is necessary for achieving maturity that both means
... Show MoreIn this study, mixing of zinc oxide (ZnO) nanoparticles with iron oxide(Fe2O3) at (0, 0.1, 0.3, 0.5 and 1)%wt., are deposited on glass substrates by pulsed laser deposition (PLD) technique for study characterization ZnO:Fe2O3 as solar cell electrode. The profound effect of mixed film on the structural and optical of ZnO: Fe2O3 thin films was observed. Meanwhile, the films have polycrystalline Hexagonal structures for ZnO, Rhombohedra and cubic structure for Fe2O3, and as indicated by the X-ray diffraction patterns of the films. The mean crystallite size of ZnO increase with increasing mixed ratio. The direct energy
... Show MoreUrban Samarra City is characterized by high population density and wide variation in land use, has led to many environmental problems, for this purpose the environmental assessment became an urgent need for surface and ground water at study area. Three water samples from Tigris River and six groundwater samples were collected and analyzed for heavy metals as Fe, Mn, Zn, Cd, Cu, Co ,Pb, Ni, Cr, As, Mo, Hg, Al, Li, Be, Se, V, U, Sr. Most heavy metal concentrations have shown higher level than standards, such as Fe, Mn, Cd, Pb, Ni, Cr, As, Mo, Hg, Al ,Li ,Be, Se, V, that might be due to anthropogenic activities such as agricultural and the heavy use of fertilizers, besides other activities amo
... Show MoreElectrochemical machining is one of the widely used non-conventional machining processes to machine complex and difficult shapes for electrically conducting materials, such as super alloys, Ti-alloys, alloy steel, tool steel and stainless steel. Use of optimal ECM process conditions can significantly reduce the ECM operating, tooling, and maintenance cost and can produce components with higher accuracy. This paper studies the effect of process parameters on surface roughness (Ra) and material removal rate (MRR), and the optimization of process conditions in ECM. Experiments were conducted based on Taguchi’s L9 orthogonal array (OA) with three process parameters viz. current, electrolyte concentration, and inter-electrode gap. Sig
... Show MoreThis paper presents a numerical simulation for the combined effect of surface roughness and non-Newtonian behavior of the lubricant on the performance of misaligned journal bearing. The modified Reynolds equation to include the effect of non-Newtonian lubricant and bearing surface roughness has been formulated. The model accounts for the lubricant viscosity dependence on temperature and shear rate. In order to make a complete thermo-hydrodynamic analysis (THD) of rough surface misaligned journal bearing lubricated with non-Newtonian lubricant, the modified Reynolds equation coupled with the energy, heat conduction equations, the equation related the viscosity and temperature with appropriate boundary conditions have been solved simultane
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