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 national pharmaceutical industry is pivotal for both the health sector and the national economy. This study aims to identify determinants of national drug products acceptance. The objectives of this study were to quantitatively measure the level of patient and community pharmacist acceptance of national drug products available in community pharmacies and to qualitatively explore the barriers facing national pharmaceutical companies and investigate the suggested solutions.
This cross-sectional study used an explanatory mixed method design. It was conducted in Baghdad, Iraq from July through October 2018. The stud
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 MoreRare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as
... Show MoreRare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as
... Show MoreThe study aimed to estimate the content of lead and determine the quality of the internal coating of metal cans through electrical conductivity as well as to determine the accuracy of the information card for some types of canned food that available in local markets. The information card test showed that all of these samples contained the name of the food, trade mark, country origin, weight, and components, as was indicated by the company producing in all of them except for the C12 sample which was otherwise, and the batch number was mentioned in all samples except for the C3 and C17 which was not clear and not mentioned in the C21, and the validity period was observed (produce and fini
... Show MoreThe biological activities of some ternary nickel complexes with a Schiff base obtained from 4-dimethylaminobenzaldehyde and 2-aminophenol have been reported. The Schiff base ( HL1) acts as a primary ligand whereas, anthranilic acid ( HL2), 2-nitroaniline ( HL3), alanine ( HL4) and histidine ( HL5) act as secondary ligand or co-ligand. The anticancer activity of these compounds was studied against human colon carcinoma (HCT-116), human hepatocellular liver carcinoma (HEPG-2) and human breast carcinoma (MCF-7) cell lines. As per the results, the compounds were active against the cell lines. The antioxidant activity of the same compounds was evaluated using DPPH (1,1-diphenyl-2-picryl-hydrazyl) radical scavenging and compared with ascorbic aci
... Show MoreAdsorption of Chlorophenol compounds in aqueous solution on Iraqi siliceouns rocks powder have been investigated. UV technique has been used to determine the adsorption isotherms. The results showed that the adsorption isotherms obeyed Freundlich adsorption equation. The adsorption was endothermic process, increasing temperature leads to increasing adsorption. H, S, G were calculated. The results showed that the adsorption increases with increasing acidity of solutions
A total of 150 deep eutectic solvents (DESs) with varying salt, hydrogen bond donor, and molar ratios were studied to develop a screening tool for separating toluene-heptane mixtures. The activity coefficient at infinite dilution (γ∞) of each DES was predicted using COSMO-RS, and selectivity (S∞), capacity (C∞), and performance index (PI) were calculated. Key DES properties, including density, viscosity, melting/freezing point, surface tension, and conductivity, were compiled from the literature to create a DES property library. A comprehensive screening tool with four evaluation criteria was developed, which identified ethyl triphenylphosphonium bromide:ZnCl2 (1:4) as the optimal solvent for toluene-heptane separation. Tetrabutyl- b
... 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
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