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.
المستخلص [English] Peace-building is a science that has its foundations and needs mechanisms, components, studies and plans based on the needs of the parties responsible for achieving peace and meeting the necessary needs of conflict societies, as it has become a goal sought by many local and regional actors and parties. The State of South Africa has realized this fact and has devoted space in its conception and planning to addressing the issues of conflict and war within the framework of its unitary work.Since security and stability in general seek to create peaceful and legal means through which existing problems can be expressed and addressed. The differences have varied to build peace and create cooperation between groups and th
... Show MoreThe adsorption ability of Iraqi initiated calcined granulated montmorillonite to adsorb of 4-(4-Nitrobenzeneazo) 3-Aminobenzoic Acid from aqueous solutions has been investigated through columnar method. The azo dye adsorption found to be dependent on adsorbent dosage, initial concentration and contact time. All columnar experiments were carried out at three different pH values (5.5, 7and 8) using buffer solutions at flow rate of (3 drops/ min.), at room temperature (25±2) °C. The experimental isotherm data were analyzed using Langmuir, Freundlich and Temkin equations. The monolayer adsorption capacity is 6.4066 mg Azo ligand per 1g calcined Montmorillonite. The experiments showed that highest removal rate 90.5 % for azo dye at pH 5.5.The
... Show MoreIn this paper, the homotopy perturbation method (HPM) is presented for treating a linear system of second-kind mixed Volterra-Fredholm integral equations. The method is based on constructing the series whose summation is the solution of the considered system. Convergence of constructed series is discussed and its proof is given; also, the error estimation is obtained. Algorithm is suggested and applied on several examples and the results are computed by using MATLAB (R2015a). To show the accuracy of the results and the effectiveness of the method, the approximate solutions of some examples are compared with the exact solution by computing the absolute errors.
The aim of this study is to compare the effects of three methods: problem-based learning (PBL), PBL with lecture method, and conventional teaching on the understanding of thermodynamics, group work and self-directed learning skills among physics undergraduates. The actual sample size comprises of 122 students, who were selected randomly from the Physics Department, College of Education in Iraq, for academic year 2011-2012. In this study, the pre and posttest were done and the instruments were administered to the students for data collection. Inferential statistics were employed to analyze data. The independent variables were the PBL, the PBL with lecture method, and the conventional teaching. Dependent variables of statistical analysis were
... Show MoreThe electronic characteristics, including the density of state and bond length, in addition to the spectroscopic properties such as IR spectrum and Raman scattering, as a function of the frequency of Sn10O16, C24O6, and hybrid junction (Sn10O16/C24O6) were studied. The methodology uses DFT for all electron levels with the hybrid function B3-LYP (Becke level, 3-parameters, Lee–Yang-Parr), with 6-311G (p,d) basis set, and Stuttgart/Dresden (SDD) basis set, using Gaussian 09 theoretical calculations. The geometrical structures were calculated by Gaussian view 05 as a supplementary program. The band gap was calculated and compared to the measured valu
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The research study focused on the need to clarify the relationship between the Websites of Iraqi Newspapers and their roles in covering the internal crises in Iraq. The selection of Iraqi websites for the newspapers Al-Zaman and Al-Sabah was adopted as one of the most important media with a wide audience; and as a model of hot news and continuous coverage of those sites since 2003 so far. As a result, this necessitated the emergence of new types of methods of editing and writing news stories related to Iraq.
Consequently, the enormous and rapidly changing amount of Iraq news, the process of preparing and creating news has become a complex industry
... Show MoreThe formula of Ijarah and Ijarah ending with ownership is one of the investment formulas in Islamic banks, so this research has shed light on it in order to benefit from the experiences of the research sample banks, This research aims to find a reliable way for Iraqi Islamic banks, namely (leasing and leasing ending with ownership) in order to invest their money without usurious interests, The problem of the research emerges through the lack of awareness of the Iraqi Islamic banks to work with different Islamic financing formulas and their inability to invest their money through the adoption of their administrations for different formulas, including the leasing, and this is reflected in the decrease and fluctuation of its profits, Theref
... Show More4-((2-hydroxy-3,5-dinitrophenyl)diazenyl)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one was produced through the reaction of diazonium salt from 4-amino antipyrine with 2,4-dinitrophenol. This ligand is examined by (UV-Vis, FTIR,1H,13CNMR, and LC-Mass) spectral techniques and micro elemental analysis (C.H.N.O). Co(II), Ni(II), Cu(II), and Zn(II) complexes were also performed and depicted. Metal chelates were distinguished by utilizing flame atomic absorption, infrared analysis, and elemental, visible, as well as ultraviolet spectroscopy, in addition to conductivity and magnetic quantification. Methods of mole ratio and continuous contrast have been studied to determine the nature of the compounds. Beer's law was followed throughout a co
... Show MoreThe oil and gas industry relies heavily on IT innovations to manage business processes, but the exponential generation of data has led to concerns about processing big data, generating valuable insights, and making timely decisions. Many companies have adopted Big Data Analytics (BDA) solutions to address these challenges. However, determining the adoption of BDA solutions requires a thorough understanding of the contextual factors influencing these decisions. This research explores these factors using a new Technology-Organisation-Environment (TOE) framework, presenting technological, organisational, and environmental factors. The study used a Delphi research method and seven heterogeneous panelists from an Oman oil and gas company
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