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.
Achieving an accurate and optimal rate of penetration (ROP) is critical for a cost-effective and safe drilling operation. While different techniques have been used to achieve this goal, each approach has limitations, prompting researchers to seek solutions. This study’s objective is to conduct the strategy of combining the Bourgoyne and Young (BYM) ROP equations with Bagging Tree regression in a southern Iraqi field. Although BYM equations are commonly used and widespread to estimate drilling rates, they need more specific drilling parameters to capture different ROP complexities. The Bagging Tree algorithm, a random forest variant, addresses these limitations by blending domain kno
A new complex of Cr(UI) has been prepared. The kinetics and eqailibrium study of the substitution reaction for the complex Trans KfCr(ox)z(H 0)2].3l--h0 {T I }, with 4-aminoantipyrine {AAP}, bave been per£Qrm d in aqueous media at .(pH. = 4.9, 5.6 and 6.0) (!!?0.4M NaN03). Activation pararrieters for the reac(ions are {Eat= l.89l kCal
mor 1 , l:t=89.29 kCal mo1"1  
... Show MoreTrickle irrigation is one of the most conservative irrigation techniques since it implies supplying water directly on the soil through emitters. Emitters dissipate energy of water at the end of the trickle irrigation system and provide water at emission points. The area wetted by an emitter depends upon the discharge of emitter, soil texture, initial soil water content, and soil permeability. The objectives of this research were to predict water distribution profiles through different soils for different conditions and quantify the distribution profiles in terms of main characteristics of soil and emitter. The wetting patterns were simulated at the end of each hour for a total time of application of 12 hrs, emitter disch
... Show MoreThe topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.
Background: The present study was carried out to compare shear bond strength of sapphire bracket bonded to zirconium surface after using different methods of surface conditioning and assessment of the adhesive remnant index. Materials and methods: The sample composed of 40 zirconium specimens divided into four groups; the first group was the control, the second group was conditioned by sandblast with aluminum oxide particle 50 μm, the third and fourth group was treated by (Nd: YAG) laser (1064nm)(0.888 Watt for 5 seconds) for the 1st laser group and (0.444 Watt for 10 seconds) for the 2nd laser group. All samples were coated by z-prime plus primer. A central incisor sapphire bracket was bonded to all samples with light cure adhesive res
... Show MoreAccurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetylene over the CeO2(111) surface. Overall, we find th
... Show MoreThe emergence of oil fields and subsequent changes in adjacent land use are known to affect settlements and communities. Everywhere the industry emerges, there is little understanding about the impact of oil fields on land use in the surrounding areas. The oil industry in Iraq is one of the most important industries and is almost the main industry in the Iraqi economic sector, and it is very clear that this industry is spread over large areas, and at the same time adjoins with population communities linked to it developmentally.
The rapid development and expansion of oil extraction activities in various regions has led to many challenges related to land-use planning and management. Here, the problem of research arises on th
... Show MoreRecent reports provided evidence that epithelial to mesenchymal transition (EMT) and some matrix metalloproteinases (MMPs) contribute to the invasion and metastasis of cancer cells. This study investigated the expression pattern of some EMT markers (E-cadherin and Vimentin) and some MMPs (MMP-2 and MMP-9) in transitional cell carcinoma (TCC). Fifty five paraffin embedded biopsies were included in this study. Expression pattern of E-cadherin and Vimentin was evaluated by immunohistochemistry while cytoplasmic mRNA expression of both MMP-2 and MMP-9 were determined by in situ hybridization. The expression of all markers were significantly increased with the increase of patient's age (? 50 years), and furthermore an increase in men expression
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