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 MoreIn this work, results from an optical technique (laser speckle technique) for measuring surface roughness was done by using statistical properties of speckle pattern from the point of view of computer image texture analysis. Four calibration relationships were used to cover wide range of measurement with the same laser speckle technique. The first one is based on intensity contrast of the speckle, the second is based on analysis of speckle binary image, the third is on size of speckle pattern spot, and the latest one is based on characterization of the energy feature of the gray level co-occurrence matrices for the speckle pattern. By these calibration relationships surface roughness of an object surface can be evaluated within the
... Show MoreNew complexes of M(II) with mixed ligand of 5-Chlorosalicylic acid (CSA) C7H5ClO3 as primary ligand and L- Valine (L-Val) C5H11NO2 as a secondary ligand were prepared and characterized by elemental analysis (C.H.N), UV., FT-IR, magnetic susceptibility, µeff (B.M) as well as the conductivity measurements (Λm ). In the complexes, the 5-chlorosalicylic acid is bidentate in all complexes coordinating through –OH- and –COO- groups; also L-Valine behaves as a bidentate ligand in all complexes through –NH2 and –COO- groups. These five mixed ligand complexes formulated as Na3[M(CSA)2(L-Val)]. The proposed molecular structure for all complexes is octahedral geometries. The synthesis complexes were tested in vitro for against four bacteria
... Show MoreNew complexes of M(II) with mixed ligand of 5-Chlorosalicylic acid (CSA) C7H5ClO3 as primary ligand and L- Valine (L-Val) C5H11NO2 as a secondary ligand were prepared and characterized by elemental analysis (C.H.N), UV., FT-IR, magnetic susceptibility, μeff (B.M) as well as the conductivity measurements (Λm ). In the complexes, the 5-chlorosalicylic acid is bidentate in all complexes coordinating through –OH- and –COO- groups; also L-Valine behaves as a bidentate ligand in all complexes through –NH2 and –COO- groups. These five mixed ligand complexes formulated as Na3[M(CSA)2(L-Val)]. The proposed molecular structure for all complexes is octahedral geometries. The synthesis complexes were tested in vitro for against four bacteria
... Show MoreNew complexes of M(II) with mixed ligand of 5-Chlorosalicylic acid (CSA) C7H5ClO3 as primary ligand and L- Valine (L-Val) C5H11NO2 as a secondary ligand were prepared and characterized by elemental analysis (C.H.N), UV., FT-IR, magnetic susceptibility, μeff (B.M) as well as the conductivity measurements (Λm ). In the complexes, the 5-chlorosalicylic acid is bidentate in all complexes coordinating through –OH- and –COO- groups; also L-Valine behaves as a bidentate ligand in all complexes through –NH2 and –COO- groups. These five mixed ligand complexes formulated as Na3[M(CSA)2(L-Val)]. The proposed molecular structure for all complexes is octahedral geometries. The synthesis complexes were tested in vitro for against four bacteria
... Show MoreElectromyogram (EMG)-based Pattern Recognition (PR) systems for upper-limb prosthesis control provide promising ways to enable an intuitive control of the prostheses with multiple degrees of freedom and fast reaction times. However, the lack of robustness of the PR systems may limit their usability. In this paper, a novel adaptive time windowing framework is proposed to enhance the performance of the PR systems by focusing on their windowing and classification steps. The proposed framework estimates the output probabilities of each class and outputs a movement only if a decision with a probability above a certain threshold is achieved. Otherwise (i.e., all probability values are below the threshold), the window size of the EMG signa
... Show MoreHydrated lime has been recognized as an effective additive used to improve asphalt concrete properties in pavement applications. However, further work is still needed to quantify the effect of hydrated lime on asphaltic concrete performance under varied weather, temperature, and environmental conditions and in the application of different pavement courses. A research project was conducted using hydrated lime to modify the asphalt concretes used for the applications of wearing (surface), leveling (binder), and base courses. A previous publication reported the experimental study on the resistance to Marshall stability and the volumetric properties, the resilient modulus, and permanent deformation at three different weather temperatures. This
... Show MoreBackground: This study aimed to examine the efficacy of methylene blue (MB) and toluidine blue O (TBO) photodynamic therapy (PDT) as adjuncts to root surface debridement (RSD). Methods: This split-mouth, randomized, controlled clinical trial included eighteen patients, and a total of 332 sites (control = 102, MB = 124 and TBO = 106) were examined. Two sessions of PDT were completed at baseline and two weeks after RSD. Clinical parameters of bleeding on probing (BOP), plaque index (PI), probing pocket depth (PPD), and clinical attachment level (CAL) were measured pre- and post-treatment. Results: PPD and BOP reductions in sites treated by RSD with adjunctive photosensitizers (MB and TBO) were significantly higher than in control site
... Show More