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DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations
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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.

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Publication Date
Fri Dec 01 2023
Journal Name
Case Studies In Chemical And Environmental Engineering
Simultaneous electrodeposition of multicomponent of Mn–Co–Ni oxides electrodes for phenol removal by anodic oxidation
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Electrodeposition of metal oxides on graphite electrodes can improve their ability to remove organic substances. In this work, multicomponent oxides of Mn, Co, and Ni were electrochemically deposited on both the anode and cathode of graphite electrodes to enhance their performance in removing phenol. Formation of the deposit was achieved within 2 h in current densities of 20, 25, 30, and 35 mA/cm2 for better composite properties. The deposited layer was characterized by testing the surface structure, morphology, composition, and roughness. X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray (EDX), and Atomic force microscopy (AFM) techniques facilitated these tests. The composite electrodes have synthesized

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Publication Date
Mon Nov 15 2021
Journal Name
2021 Third International Sustainability And Resilience Conference: Climate Change
Biodiversity and occurrence of plant viruses over four decades: Case study for Iraq
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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
synthesis and study of some mixed ligand complexes of caffeine
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I've been in this research preparation and diagnostic complexes mixed Kandat of Alcavaúan Alpiculan ion Althaaossianat with some metal ions has been reactive in ethanol solvent and distilled water by (1:1) and water complexes and lotions to the accounts of the metal in the complex

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Publication Date
Tue Nov 01 2022
Journal Name
Indonesian Journal Of Electrical Engineering And Computer Science
Photovoltaic system DC series arc fault: a case study
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<p>Photovoltaic (PV) systems are becoming increasingly popular; however, arc faults on the direct current (DC) side are becoming more widespread as a result of the effects of aging as well as the trend toward higher DC voltage levels, posing severe risk to human safety and system stability. The parallel arc faults present higher level of current as compared with the series arc faults, making it more difficult to spot the series arc. In this paper and for the aim of condition monitoring, the features of a DC series arc fault are analyzed by analysing the arc features, performing model’s simulation in PSCAD, and carrying out experimental studies. Various arc models are simulated and investigated; for low current arcs, the heur

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Publication Date
Sun Dec 22 2024
Journal Name
Journal Of Petroleum Research And Studies
Optimizing Well Placement with Genetic Algorithms: A Case Study
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Maximizing the net present value (NPV) of oil field development is heavily dependent on optimizing well placement. The traditional approach entails the use of expert intuition to design well configurations and locations, followed by economic analysis and reservoir simulation to determine the most effective plan. However, this approach often proves inadequate due to the complexity and nonlinearity of reservoirs. In recent years, computational techniques have been developed to optimize well placement by defining decision variables (such as well coordinates), objective functions (such as NPV or cumulative oil production), and constraints. This paper presents a study on the use of genetic algorithms for well placement optimization, a ty

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Synthesis, characterization and antimicrobial Studies of complexes of some metal ions with 5(2-hydroxy benzylidine) -2-thio ether -1, 3, 4-thiadiazole
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A new series of Fe (III) , Co (II) , Ni (II) and Cu (II) complexes of the Schiff base, 5 (2-hydroxy benzylidine) -2-thio ether -1, 3, 4-thiadiazole were prepared and characterized .The imine behaves as a bidentate. The nature of bonding and the stereochemistry of the complexes were deduced from metal analyses, infrared, electronic spectra,magnetic susceptibility and conductivity measurements, an octahedral geometry was suggested for all complexes except the copper complex has a square planar geometry .preliminary in vitro tests for antimicrobial activity show that all the prepared compounds except iron complex display good activity to gram positive Staphelococcus aures and gram negative Escherchia coli.

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Publication Date
Sun Jun 02 2013
Journal Name
Baghdad Science Journal
Synthesis and Characterization of some Mixed Ligand Complexes Containing (8-hydroxyquinoline) and (2 - picoline) with some Metal Ions
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Complexes of some metal ions ( Mn(I? ) , Co(??) , Ni(??) ,Cu (??) , Zn(I?) , Cd (??) , and Hg(??) ) with 8-hydroxyquinoline (Oxine) and 2- Picoline (2-pic ) have been synthesized and characterized on the basis of their FT-IR. and Uv-visible spectroscopy ,atomic absorption molar conductivity measurements and magnetic susceptibility ,from the results obtained the following general formula has been given for prepared complexes [M (oxine)2 (2-pic)2]where M = M(??) = Mn , Co , Ni , Cu , Zn , Cd , Hg(oxine)- = ionic ligand 8-hydroxyquinolin (oxinato)(2- pic) = 2- picoline

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Publication Date
Mon Jan 01 2024
Journal Name
Fusion: Practice And Applications
A Hybrid Meta-Heuristic Approach for Test Case Prioritization and Optimization
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The application of the test case prioritization method is a key part of system testing intended to think it through and sort out the issues early in the development stage. Traditional prioritization techniques frequently fail to take into account the complexities of big-scale test suites, growing systems and time constraints, therefore cannot fully fix this problem. The proposed study here will deal with a meta-heuristic hybrid method that focuses on addressing the challenges of the modern time. The strategy utilizes genetic algorithms alongside a black hole as a means to create a smooth tradeoff between exploring numerous possibilities and exploiting the best one. The proposed hybrid algorithm of genetic black hole (HGBH) uses the

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Publication Date
Mon Feb 13 2023
Journal Name
International Journal Of Professional Business Review
The Reality of Local Investment in Iraq and Prospects for its Development: a Case Study in the Baghdad Investment Commission
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Purpose: This research is to identify the most important challenges for the local investment commissions and to develop solutions and proposals to encourage local and foreign investment in local governments in Iraq (the Iraqi provinces are irregular in the region).   Theoretical Framework: This research suggests a conceptual framework for the local investment commissions in order to solve their problems, the most important of which was to identify the most critical challenges which are facing the Baghdad Investment Commission BIC and how to overcome them.   Design/The methodology approach: Research involved a mixed-methods approach through two stages. During the first stage, the researcher gathered quantitative data from all inves

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Publication Date
Fri May 19 2023
Journal Name
Revista Iberoamericana De PsicologÍa Del Ejercicio Y El Deporte
The Effect of a Training Curriculum According To the Physiological Index and the Transitional Speed of the 100m Hurdles Runner
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Recently, that there has been a decline in the levels of female players for this event in recent years compared to developments in the world, as this activity depends to achieve the highest level of performance on the physical capabilities and physiological indicators of the player who It is reflected in the achievement, which results in the loss of time for Iraqi female runners compared to the world champions in the (100) meter hurdles competition, which reflects on the level of achievement. The two researchers used the experimental approach in addressing the research problem, and the experimental design used the method of the two equal groups, the two experiments with the pre and post-tests. Female runner and second experimental group (4)

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