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.
The investigation of machine learning techniques for addressing missing well-log data has garnered considerable interest recently, especially as the oil and gas sector pursues novel approaches to improve data interpretation and reservoir characterization. Conversely, for wells that have been in operation for several years, conventional measurement techniques frequently encounter challenges related to availability, including the lack of well-log data, cost considerations, and precision issues. This study's objective is to enhance reservoir characterization by automating well-log creation using machine-learning techniques. Among the methods are multi-resolution graph-based clustering and the similarity threshold method. By using cutti
... Show MoreStable new derivative of L-ascorbic acid, 5,6-O-iso propylidene 2,3-O,O acetic acid-Lascorbic acid (L) was synthesized in good yield by the reaction of 5,6-O-isopropylidene-Lascorbic acid with chloroacetic acid in presence of potassium hydroxide. The new product (L) was characterized by 1H, 13C–NMR, mass spectrum and fourier transform infrared (FTIR). The reaction of the ligand (L) with metal bivalent ion., M+2 = (Co, Ni, Cu, Cd, Hg, Mg, Ca, Pb) synthesized and characterized by FTIR, UV-Visible, Molar conductance, Atomic absorption and the molar ratio (Ni+2, Cd+2) complexes. Spectroscopic evidence showed that the binding of the M(II) ions with (L) are through the (C–I=O) Lacton and O-2-CH2COO– as a bidentate manar re
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This research aims to design a multi-objective mathematical model to assess the project quality based on three criteria: time, cost and performance. This model has been applied in one of the major projects formations of the Saad Public Company which enables to completion the project on time at an additional cost that would be within the estimated budget with a satisfactory level of the performance which match with consumer requirements. The problem of research is to ensure that the project is completed with the required quality Is subject to constraints, such as time, cost and performance, so this requires prioritizing multiple goals. The project
... Show MoreIn this research, the effect of each of the concentrations ( Nd+3) was studied (N) the thickness of the thin disk (d) the number of times that the pumping beam passes through the effective medium of this laser (Mp) the reflectivity of the laser output mirror (R 2) The losses of the effective medium (L) and the pumping power used in achieving the reverse qualification (PP) on each of the pumping threshold capacities (Pp.th) and the output power of the laser (Pout) and the efficiency (ŋ) in Nd3+ thin-disk lasers (TDLs) pumping quasi-three-level With continuous operation (cw), at room temperature, and in the Gaussian mode (TEM00),
We found under these opera
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... Show MoreA 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.
The research aims to determine the strength of the relationship between time management and work pressure and administrative leadership, where he was taken a sample of (47) of the administrative leadership at the Higher Institute of security and administrative development in the Ministry of Interior was used questionnaire as a key tool in collecting data and information and analyzed the answers to the sample surveyed by using Statistical program (spss) in the arithmetic mean of the calculation and test (t) and the correlation coefficient, the research found the most important results: the existence of significant moral positive relationship between both time management and work pressure and administrative leadership, the leadership of th
... Show MorePredicting vertical stress was indeed useful for controlling geomechanical issues since it allowed for the computation of pore pressure for the formation and the classification of fault regimes. This study provides an in-depth observation of vertical stress prediction utilizing numerous approaches using the Techlog 2015 software. Gardner's method results in incorrect vertical stress values with a problem that this method doesn't start from the surface and instead relies only on sound log data. Whereas the Amoco, Wendt non-acoustic, Traugott, average technique simply needed density log as input and used a straight line as the observed density, this was incorrect for vertical computing stress. The results of these methods
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