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.
This paper concerns is the preparation and characterization of a bidentate ligand [4-(5,5- dimethyl-3-oxocyclohex-1-enylamino)-N-(5-methylisoxazol-3-yl) benzene sulfonamide]. The ligand was prepared from fusing of sulfamethoxazole and dimedone at (140) ºC for half hour. The complex was prepared by refluxing the ligand with a bivalent cobalt ion using ethanol as a solvent. The prepared ligand and complex were identified using Spectroscopic methods. The proposed tetrahedral geometry around the metal ions studied were concluded from these measurements. Both molar ratio and continuous variation method were studied to determine metal to ligand ratio (M:L). The M to L ratio was found to be (1:1). The adsorption of cobalt complex was carried out
... Show MoreThis paper introduces a complete design and simulation of a controller for the double fed induction generator (DFIG) turbine. The work also included the solar updraft tower (SUT) design to supply Al-Mahmoudia hospital in Baghdad/Iraq. The design includes the daily average load estimation, annual solar irradiance and, temperature monitoring, and logging.
According to the data obtained from the Ministry of Science and Technology, Baghdad has low wind speed. Therefore, the (SUT) has been designed to generate electrical power depending on the difference between the external and internal air temperature. The temperature difference will generate a suitable airspeed to drive the wind turbine, connected to the proposed (DFIG) generators
... Show MoreBackground: Plasma-activated water (PAW) is considered one of the emerging strategies that has been highlighted recently in the food industry for microbial decontamination and mycotoxin detoxification, due to its unique provisional characteristics. Aim: The effectiveness of PAW for aflatoxin B1 (AFB1), ochratoxin A (OTA), and fumonisin B1 (FB1) detoxification in naturally contaminated poultry feeds with its impacts on the feed quality were inspected. Methods: PAW-30 and PAW-60 were utilized for feed treatment for six time durations (5, 10, 15, 20, 40 and 60 min) each. The alterations in the physicochemical properties of PAW after different time durations of plasma inducement and treatment with and without feed samples were monit
... Show MoreIn this work magnetite/geopolymer composite (MGP) were synthesized using a chemical co-precipitation technique. The synthesized materials were characterized using several techniques such as: “X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), vibrating sample-magnetometer (VSM), field-emission scanning electron microscopy (FE-SEM), energy dispersive X-ray spectroscopy (EDS), Brunauer–Emmett–Teller (BET) and Barrentt-Joyner-Halenda (BJH)” to determine the structure and morphology of the obtained material. The analysis indicated that metal oxide predominantly appeared at the shape of the spinel structure of magnetite, and that the presence of nano-magnetite had a substantial impact on the surface area and pore st
... Show MoreIn this paper, the necessary optimality conditions are studied and derived for a new class of the sum of two Caputo–Katugampola fractional derivatives of orders (α, ρ) and( β,ρ) with fixed the final boundary conditions. In the second study, the approximation of the left Caputo-Katugampola fractional derivative was obtained by using the shifted Chebyshev polynomials. We also use the Clenshaw and Curtis formula to approximate the integral from -1 to 1. Further, we find the critical points using the Rayleigh–Ritz method. The obtained approximation of the left fractional Caputo-Katugampola derivatives was added to the algorithm applied to the illustrative example so that we obtained the approximate results for the stat
... Show MoreThe research is summarized in the construction of a mathematical model using the most common methods in the science of Operations Research, which are the models of transportation and linear programming to find the best solution to the problem of the high cost of hajj in Iraq, and this is done by reaching the optimum number of pilgrims traveling through both land ports and the number Ideal for passengers traveling through airports by Iraqi Airways, instead of relying on the personal experience of the decision-maker in Hajj and Umrah Authority by identifying the best port for pilgrim's travel, which can tolerate right or wrong, has been based on scientific methods of Operations Research, the researcher built two mathematical models
... Show MoreBackground: Chief complaint of patients attending dental clinic represents the first step towards treatment plan. However, most of patients are not aware but the extent and severity of periodontal disease, which could be also, misdiagnose by the dentist. Aim of the study: To investigate whether reported chief complaint(s) are consistent with oral hygiene status Materials and methods: Records of 1102 patients, attending periodontics clinics in the college of dentistry/ university of Baghdad, were used to determine ten most commonly reported chief complaints. Sample of patients was further subdivided according to gender and age. In addition, plaque and gingival index were recorded to determine oral hygiene status. Results: Patients mostly
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