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.
Increased epidemic when Akbari in his book Explanation in the expression of the Koran
In this search, a new bioluminescent technique was proved for pyrophosphate which was employed to single- nucleotide polymorphism (SNP) diagnosis using one-base extension reaction. Four Mycobacterium tuberculosis genes were chosen (Rpob, InhA, KatG, GyrA) genes. Fifty-four specimens were used in this study fifty-three proved as drug-resistant specimens by The Iraqi Institute of Chest and Respiratory Diseases in Baghdad., also one specimen was used as a negative control. The procedure of this assay was as follows. A specific primer within each aliquot owning a short 3-OH end of the base of the target gene was hybridized to the single-stranded DNA template. Then, (exo-) Klenow DNA polymerase and one of either ?-thio-dATP, dTTP, dGTP, or dCTP
... Show MoreStatic loads exposing to mechanical components can cause cracks, which are lead to form stress concentration regions causing the failure of structure. Generally, from 80% to 90% of structure failure is due to initiation of the cracks. Therefore, it is necessary to repair the crack and reduce its effect on the structure where the effect of the crack is modelled as an additional flexibility to the structure. In the last few years, piezoelectric materials have been considered as one of the most favourable repairing techniques. The piezoelectric material converts the applied voltage on it to a bending moment to counter the bending moment caused by the external load on the beam at the crack location. In this study, the design of the piez
... Show MoreThis research dealt with shedding light on the nature of material misrepresentations, in addition to knowing the extent to which the quality of accounting information systems contributes to reducing material misrepresentations On the theoretical side, a number of sources were relied upon in dealing with the research problem and presentation of the topic, while in the practical side, it was relied on the questionnaire form, where the research sample was (accountants and auditors), where 50 forms were distributed and 50 were received, and the data was analyzed and hypotheses tested through the program Statistical spss to show the relationship between the variables. The research reached a number of conclusions, the most important of which is t
... Show MoreUndoped and Iodine (I)–doped chrome oxide (Cr2O3)thin films have been prepared by chemical spray pyrolysis technique at substrate temperatures(773K) on glass substrate. Absorbance and transmittance spectra have been recorded as a function of wavelength in the range (340-800 nm) in order to study the optical properties such as reflectance, Energy gap of allowed direct transition, extinction coefficient refractive index, and dielectric constant in real and imagery parts all as a function of wavelength. It was found that all the investigated parameters affect by the doping ratios.
In the present work, a closed loop circulation system consist of three testing sections was designed and constructed. The testing sections made from (3m) of commercial carbon steel pipe of diameters(5.08, 2.54 and 1.91 cm) . Anionic surfactant (SDBS )with concentrations of (50, 100, 150, 200 and 250 ppm) was tested as a drag reducing agent. The additive(SDBS)studied using crude oil from south of Iraq. The flow rates of crude oil were used in 5.08 and 2.54 cm I.D. pipes are (1 - 12) m3/hr while (1-6) m3/hr were used in 1.91 cm J .D. pipe . Percentage drag reduction (%Dr) was found to increase by increasing solution velocity, pipe diameter and additives concentration (i.e. increasi
... Show MoreThe last few years witnessed great and increasing use in the field of medical image analysis. These tools helped the Radiologists and Doctors to consult while making a particular diagnosis. In this study, we used the relationship between statistical measurements, computer vision, and medical images, along with a logistic regression model to extract breast cancer imaging features. These features were used to tell the difference between the shape of a mass (Fibroid vs. Fatty) by looking at the regions of interest (ROI) of the mass. The final fit of the logistic regression model showed that the most important variables that clearly affect breast cancer shape images are Skewness, Kurtosis, Center of mass, and Angle, with an AUCROC of
... Show MoreThis study was designed to investigate the effect of the Clenbuterol drug in some physiological parameters of Liver, Kidney function and lipidprofie concentration. Fourty adult male rabbits were used in this study. The animals were randomly divided into four groups,the first group was given distilled water (control) ,while the other third groups were given (2,4,6 µg/kg) of Clenbuterol drug for 30 days. Blood samples were collected after 14 and 30 days of the treatment for biochemical study. Drug caused non significant increase(P<0.05)in the AST and ALT enzymeactivity in second and third groups during treatment period ,while we note a significant increase(P<0.05) in both AST,ALT enzyme level in fourth group compared with control group , as
... Show MoreAbstract
The extremes effects in parameters readings which are BOD (Biological Oxygen Demands) and DO(Dissolved Oxygen) can caused error estimating of the model’s parameters which used to determine the ratio of de oxygenation and re oxygenation of the dissolved oxygen(DO),then that will caused launch big amounts of the sewage pollution water to the rivers and it’s turn is effect in negative form on the ecosystem life and the different types of the water wealth.
As result of what mention before this research came to employees Streeter-Phleps model parameters estimation which are (Kd,Kr) the de oxygenation and re oxygenation ratios on respect
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