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.
A research was conducted to determine the feasibility of using adsorption process to remove boron from aqueous solutions using batch technique. Three adsorbent materials; magnesium, aluminum and iron oxide were investigated to find their abilities for boron removal. The effects of operational parameters on boron removal efficiency for each material were determined.
The experimental results revealed that maximum boron removal was achieved at pH 9.5 for magnesium oxide and 8 for aluminum and iron oxide. The percentage of boron adsorbed onto magnesium,aluminum and iron oxide reaches up to 90, 42.5 and 41.5% respectively under appropriate conditions. Boron concentration in effluent water after adsorption via magnesium oxide comply with th
Background: COVID-19 is a disease that started in Wuhan/China in late 2019 and continued through 2020 worldwide. Scientists worldwide continue to research to find vaccines, treatments, and medication for this disease. Studies also conenue to find the pathogenicity and epidemiology mechanisms. Materials and Methods: In this work, we analyzed cases obtained from Alshifaa center in Baghdad/Iraq for 23/2/2020-31/5/2020 with total instances of 797, positive cases of 393, and death cases of 30. Results: Results showed that the highest infection cases were among people aged between 41-45. Also, it was found that males' number of cases was more than females. In contrast, death cases were significantly higher in males than females. It was not
... Show MoreThe purpose of my thesis is to prepare four new ligands (L1-L4) that have been used to prepare a series of metal complexes by reacting them with metal ions: M=(Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II), Hg(II) Where succinyl chloride was used as a raw material for the preparation of bi-dented ligands (L1-L4) by reacting it with potassium thiocyanate as a first step and then reacting with (2-aminobenzothiazole, Benzylamine, 4-aminoantipyrine, Sulfamethoxazole) respectively as a second step with the use of dry acetone as a solvent, the chemical formula of the four ligands prepared in succession: N1,N4-bis(benzo[d]thiazol-2-ylcarbamothioyl)succinamide (L1) N1,N4-bis(benzylcarbamothioyl)succinami
... Show MoreIn all applications and specially in real time applications, image processing and compression plays in modern life a very important part in both storage and transmission over internet for example, but finding orthogonal matrices as a filter or transform in different sizes is very complex and importance to using in different applications like image processing and communications systems, at present, new method to find orthogonal matrices as transform filter then used for Mixed Transforms Generated by using a technique so-called Tensor Product based for Data Processing, these techniques are developed and utilized. Our aims at this paper are to evaluate and analyze this new mixed technique in Image Compression using the Discrete Wavelet Transfo
... Show MoreThis study aims to design unified electronic information system to manage students attendance in Lebanese French university/Erbil, as a system that simplifies the process of entering and counting the students absence, and generate absence reports to expel students who passed the acceptable limit of being absent, and by that we can replace the traditional way of using papers to count absence, with a complete electronically system for managing students attendance, in a way that makes the results accurate and unchangeable by the students.
In order to achieve the study's objectives, we designed an information syst
... Show MoreLecture method is still need to a part of PBL in order to explain the difficult and abstract concepts in all fields of physics particularly thermodynamics. Introducing and promoting PBL in the lecture method is wise step for innovation in teaching and learning. The objective of this study is to compare the effects of using three methods: problem-based learning (PBL), PBL with lecture method, and conventional teaching on undergraduate physics students’ understanding of thermodynamics. The actual sample size comprises of 122 students, who were selected randomly from the Physics Department, College of Education in Iraq in the academic year 2011-2012. In this study, the pre- and post-test were done and the instruments were administered to the
... Show MoreBackground: Dyslipidemia is defined as an abnormally high level of various lipids in the blood. It is considered a major risk for atherosclerosis and coronary artery disease. Genetic susceptibility can have a significant influence on the development and progression of dyslipidemia. ApoB-100 R3500Q mutation and ApoE variants are among those genetic risks for dyslipidemia. This study aims to assess the possible contribution of ApoB and ApoE variants on lipid profile among a group of early-onset ischemic heart disease (IHD) patients in comparison to a group of controls. Methods: Forty patients with dyslipidemia and early-onset IHD without chronic conditions likely to cause derangement of lipid levels were recruited to this case-control study
... Show MoreThrough the early childhood and after the ablactating the child learns acquired food habbits that might studying with him throughout his life. Here the parents role arises: teaching the child the sound food habits and hygienic styles and whatever beneficial to the health and with the sufficient quantities for the body. In this way the experiences the child learns at home will be of great help in his future life in choosing the suitable food after becoming more dependent in making his decisions and choices away from his parents. The results in this study showed that the averages of the children’s consumption of the high energy foods in comparison with the other highest consumption average , after that comes the con sumption of soft drills
... Show MoreThe inhibition of 3-Benzyl -2-mercaptoquinoizoline -4 (3H)-one (BMQ) on the corrosion of carbon steel in 0.5 M HCl studied by potentionstat polarization methods at 303–333 K. Results obtained show that BMQ act as inhibitor for carbon steel in HCl solution. The inhibition efficiency increase with increase in BMQ concentration. Activation parameters and Gibbs free energy for the adsorption process using Statistical Physics calculated and discussed. Quantum chemical calculations using DFT at the B3LYP/6-31G level of theory were used to calculate some electronic properties of the molecule to verify any correlation between the inhibitive effect and molecular structure of BMQ. The quantum calculations were proceeded to get data around correlati
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