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.
Introduction: This study was designed to examine the effects of addition of the combination of polymerized polymethyl methacrylate (PMMA) and zirconia (ZrO2) particles to heat cure PMMA resin on impact strength, surface hardness, and roughness. Methods: The 70% (w/w) of polymerized PMMA powder (particle size: 0.70mm) was mixed with 30% (w/w) of zirconia powder (ZrO2) (1mm) to produce PMMA-ZrO2 filler. Ninety acrylic specimens created were divided into three groups containing 0% wt (Control group), 2% wt, and 4% wt, PMMA-ZrO2 filler. Ten specimens were used for impact strength, surface hardness and roughness test, blindly. Data were analyzed via oneway ANOVA and the Tukey post hoc test using R 3.6.3. Results: There was statistically signific
... Show MoreA simulation study is used to examine the robustness of some estimators on a multiple linear regression model with problems of multicollinearity and non-normal errors, the Ordinary least Squares (LS) ,Ridge Regression, Ridge Least Absolute Value (RLAV), Weighted Ridge (WRID), MM and a robust ridge regression estimator MM estimator, which denoted as RMM this is the modification of the Ridge regression by incorporating robust MM estimator . finialy, we show that RMM is the best among the other estimators
This paper considers approximate solution of the hyperbolic one-dimensional wave equation with nonlocal mixed boundary conditions by improved methods based on the assumption that the solution is a double power series based on orthogonal polynomials, such as Bernstein, Legendre, and Chebyshev. The solution is ultimately compared with the original method that is based on standard polynomials by calculating the absolute error to verify the validity and accuracy of the performance.
Ebastine (EBS) is a non-sedating antihistamine with a long duration of action. This drug has predominantly hydrophobic property causing a low solubility and low bioavailability. Surface solid dispersions (SSD) is an effective technique for improving the solubility and dissolution rate of poorly soluble drugs by using hydrophilic water insoluble carriers.
The present study aims to enhance the solubility and dissolution rate of EBS by using surface solid dispersion technique. Avicel® PH101, Avicel® PH 102, croscarmellose sodium(CCS) and sodium starch glycolate(SSG) were used as water insoluble hydrophilic carriers.
The SSD formulations of EBS were prepared by the solvent evaporation method in different drug: carrier
... Show MoreIn the present work usedNd:YAG laser systems of different output characteristic were employed to study the drilling process of material used in scientific and industrial fields. This material include Manganese hard steel. Our study went into the affecting parameters in drilling of Manganese hard steel by laser. Drilling process is achieved through material absorption of part of the incident laser beam. It is the resultant of interfering both, laser beam and material properties and the focusing conditions of the beam. The results as shown that the increase in the laser pulse energy over the used level has raised the hole diameter, depth and increased the hole taper. In addition to that a hole taper was affected by the laser energy, the fo
... Show MoreDrastic threat to the natural system is caused by the uncontrolled release of synthetic pollutants, including azo dyes. This study centered on the decolorization and biodegradation of water soluble azo dye reactive blue (RB) in a batch mode sequential anaerobic-aerobic processes. A local sewage treatment plant was the source where activated sludge was collected to be used as non-adapted mixed culture with both free and the alginate immobilized cells for RB biodegradation. Under anaerobic conditions, the free and immobilized mixed cells were proved to completely decolorize 10 mg/ L of RB within 20 and 30 h, respectively. Alginate- immobilized mixed cells, resulted in 88%, 87%, and 87% maximum COD removals with samples con
... Show MoreThis search has introduced the techniques of multi-wavelet transform and neural network for recognition 3-D object from 2-D image using patches. The proposed techniques were tested on database of different patches features and the high energy subband of discrete multi-wavelet transform DMWT (gp) of the patches. The test set has two groups, group (1) which contains images, their (gp) patches and patches features of the same images as a part of that in the data set beside other images, (gp) patches and features, and group (2) which contains the (gp) patches and patches features the same as a part of that in the database but after modification such as rotation, scaling and translation. Recognition by back propagation (BP) neural network as
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