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 rapid growth of cities and their inflation is a big problem, especially in the last years. this growth is accompanied by such problems like population growth, housing need, low level of services, random expansion, traffic congestion as well as pollution of the environment, which leads to a decline in the quality of life in Baghdad, the population are concentration in Baghdad therefore that leads to imbalance of development among cities and productive concentration for service projects in a mega cities, causing migration from other provinces In search of a better life. The main objective of the new cities is to relieve pressure on major cities and guide the growth of cities. Basmaya city it’s a new city project adopted f
... Show MoreThe assignment of suitable sites for water harvesting techniques is a promoted strategy to be introduced to the community, for handling the water scarcity and risk due to floods. In the eastern part of Missan, water is always hampered due to the limited availability during the drought, while floods frequently and intensely occur in the wet season. This study aimed to choose the potential and suitable sites for applied water harvesting system using remote sensing techniques and analytic hierarchy process (AHP). Ali Al-Garbi city is divided into three watersheds (site1, site2, and site3), which have been characterized by flash floods that produce high quantities of runoff. The six parameters: slope, lineament density, drainage den
... Show MoreBackground. “Polyetheretherketone (PEEK)” is a biocompatible, high-strength polymer that is well-suited for use in dental applications due to its unique properties. However, achieving good adhesion between PEEK and hydrophilic materials such as dental adhesives or cement can be challenging. Also, this hydrophobicity may affect the use of PEEK as an implant material. Surface treatment or conditioning is often necessary to improve surface properties. The piranha solution is the treatment of choice to be explored for this purpose. Methods. PEEK disks of 10 mm diameter and 2 mm thickness were used in this study. Those samples were divided into five groups (each group has five samples). The first is the control group, in which no
... Show MoreBackground: It's believed that HBD-3 is involved in the tissue remodeling process of articular cartilage. Also, HBD-3 has anti-inflammatory properties. Objectives: The purpose of this study is to assay human beta-defensine-3 (HBD-3) in serum from rheumatoid arthritis (RA) patients and investigate its correlation with proinflammatory cytokines. Methods: In this case-control study, fifty-eight RA patients were aged 20–65 years, and 29 age-matched healthy subjects (HS) had no inflammatory rheumatic diseases. The disease activity score-28 joint erythrocyte sedimentation rate (DAS28-ESR) was used to measure RA activity. CRP, ACPA, HBD-3, TNF-α, and IL-1β were assessed using the enzyme-linked immunosorbent assay technique (ELISA). Res
... Show MoreThe numerical investigation has been performed to study the radiation affected steady state laminar mixed convection induced by a hot inner varied positions circular core in a horizontal rectangular channel for a fully developed flow. To examine the effects of thermal radiation on thermo fluid dynamics behavior in the eccentric geometry channel, the generalized body fitted co-ordinate system is introduced while the finite difference method is used for solving the radiative transport equation. The governing equations which used are continuity, momentum and energy equations. These equations are normalized and solved using the Vorticity-Stream function. After validating numerical results for the case without radiation, the detailed rad
... Show MoreThe numerical investigation has been performed to study the radiation affected steady state laminar mixed convection induced by a hot inner varied positions circular core in a horizontal rectangular channel for a fully developed flow. To examine the effects of thermal radiation on thermo fluid dynamics behavior in the eccentric geometry channel, the generalized body fitted co-ordinate system is introduced while the finite difference method is used for solving the radiative transport equation. The governing equations which used are continuity, momentum and energy equations. These equations are normalized and solved using the Vorticity-Stream function. After validating numerical results for the case without radiation, the detailed radiatio
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