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.
An experimental investigation of natural convection heat transfer from an isothermal horizontal,vertical and inclined heated square flat plates with and without circular hole, were carried out in two cases, perforated plates without an impermeable adiabatic hole "open core" and perforated plates with an impermeable adiabatic hole "closed core" by adiabatic plug. The experiments covered the laminar region with a range of Rayleih number of (1.11x106 ≤RaLo≤4.39x106 ), at Prandtle number (Pr=0.7). Practical experiments have been done with variable inclination angles from horizon (Ф=0o ,45o,90o,135oand 180o),facing upward (0o≤Ф<90o), and downward (90o
≤Ф<180o). The results showed that the temperature gradient increases whi
Flow-production systems whose pieces are connected in a row may not have maintenance scheduling procedures fixed because problems occur at different times (electricity plants, cement plants, water desalination plants). Contemporary software and artificial intelligence (AI) technologies are used to fulfill the research objectives by developing a predictive maintenance program. The data of the fifth thermal unit of the power station for the electricity of Al Dora/Baghdad are used in this study. Three stages of research were conducted. First, missing data without temporal sequences were processed. The data were filled using time series hour after hour and the times were filled as system working hours, making the volume of the data relativel
... Show MoreThe experiment was conducted to study the effect of leaves extract of Salvia sclarea , Rosmarinus officinalis and Thymus vulgaris with 10% and 30% concentration on germination of seeds and growth of seedlings . The effect of these extracts on infection percentage of seeds decay and surface growth of Rhizoctonia solani . The results showed that the three extracts effected significantly to reduced percentage of seeds germination, acceleration of germination , promoter indicator , infection percentage of seeds decay and surface growth of R. solani especially in 30% concentration .
The research tackled to solve Sudoku grid problem 9 ×9 , one of artificial intelligence problems. This problem has many of solutions in search space to generate Sudoku grid by using magic square of odd order as 3. This research concludes solution by proposed heuristic algorithm from magic square of odd order as 3 and no given numbers (from 1 to 9) in each cell of nine Sudoku grid cells in starting of problem solution, this is not similar the solution in old classic methods to generate all sub grids in Sudoku grid. The experimental results in this paper show the easily implementation to solve the problem to manage without manual method, additional to position of numbers (1, 2,..9) in center of each sub grid in Sudoku grid
... Show MoreABSTRACT: Polypyrrole and polypyrrole / silver nanocomposites were fabricated by in-situ polymerization employing Ammonium Persulphate as an oxidizing agent. Nanocomposites were synthesized by combining polypyrrole and silver nanoparticles in various weight percentages (0.1%, 0.5%, 3%, 5% and 7% wt.). Crystallographic data were collected using X-ray diffraction. PPy particles were found to have an orthorhombic symmetry. In contrast, PPy/Ag nanocomposites were reported to have monoclinic structure. The crystallite size was determined by XRD using Scherrer equation and considered to be within 49 nm range. DC conductivity of pelletized samples was evaluated in the temperature range of 323.15k to 453.15k. The conductiv
... Show MoreABSTRACT: Polypyrrole and polypyrrole / silver nanocomposites were fabricated by in-situ polymerization employing Ammonium Persulphate as an oxidizing agent. Nanocomposites were synthesized by combining polypyrrole and silver nanoparticles in various weight percentages (0.1%, 0.5%, 3%, 5% and 7% wt.). Crystallographic data were collected using X-ray diffraction. PPy particles were found to have an orthorhombic symmetry. In contrast, PPy/Ag nanocomposites were reported to have monoclinic structure. The crystallite size was determined by XRD using Scherrer equation and considered to be within 49 nm range. DC conductivity of pelletized samples was evaluated in the temperature range of 323.15k to 453.15k. The conductivity displayed an
... Show MoreA cervical screening by Pap test is necessary in recognizing precancerous and cancerous cases to reduce mortality due to cervical cancer among women. Regular screening and follow up can make it easier to early diagnose and eventually, to treat and control cervical cancer.
This study aimed to detect atypical pathological changes of the vagina and uterine cervix of a sample of Iraqi women by macro- and micro-examination, and to determine the link with the demographic features. Also the study aimed to evaluate the two Pap smear techniques; the conventional and the base liquid methods.
The study included 50 women with genital health problems (18-50 years old) who were referred to&nb
... Show MoreThis work reports the synthesis and characterization of some Co(111), Ni(11), Cu(11), Zn(l 1), Cd(1 1) and Hg(11) chelates of the new benzothia-zolylazo Ligand ( 5-Me-BTAC ) . The compounds were Characterized by IR , electronic spectroscopy, magnetic susceptibility ,elemental analysis and molar conductance measurements . The elemental analysis suggest the formula [ ML2 ] x.nH2O where x=Cl , n=1 for M= Co(111) and x=o , n=o for the remaining metal ions Electronic spectra and magnetic susceptibility data has supported the proposed octahedral geometry of Co(111) Ni(11) and Cu(1 I) Complexes. Conductivity measurements refer to nonionic structure of these Complexes except of Co(111) .
Complexes of Co(II),Ni(II),Cu(II)and Zn(II) with mixed ligand of 4 tributylphosphine (PBu3) were prepared in aqueous ethanol with (1:2:2) (M:L:PBu3)The prepared
The research is concerned with studying the characteristics of Sustainable Architecture and Green Architecture, as a general research methodology related to the specific field of architecture, based on the differentiation between two generic concepts, Sustainability and Greening, to form the framework of the research specific methodology, where both concepts seem to be extremely overlapping for research centers, individuals, and relevant organizations. In this regard, the research tend towards searching their characteristics and to clearly differentiates between the two terms, particularly in architecture, where the research seeks understanding sustainable and green architectures, how they are so close or so far, and the
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