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.
Medicinal plants are a source for a wide variety of natural active compounds and are used for the treatment of diseases throughout the world. Conocarpus erectus L. widely planted all over Iraq and has different secondary metabolites, which has been used in treatment of anemia, cancer, fever and diarrhea. The present study aims to estimate the antibacterial activity of Conocarpus erectus leaves extracts on some microorganisms collected from patients with burn infection. The study began with the collection of Conocarpus erectus leaves in June 2018 from the trees in university of Baghdad. Maceration method was used to prepare aqueous extract, while Soxhelt apparatus was used to prepare methanolic extract. The results of phytochemical test show
... Show MoreFree vibration behavior was developed under the ratio of critical buckling temperature of laminated composite thin plates with the general elastic boundary condition. The equations of motion were found based on classical laminated plate theory (CLPT) while the solution functions consists of trigonometric function and a continuous function that is added to guarantee the sufficient smoother of the so-named remaining displacement function at the boundaries, in this research, a modified Fourier series were used, a generalized procedure solution was developed using Ritz method combined with the imaginary spring technique. The influences of many design parameters such as angles of layers, aspect ratio, thickness ratio, and ratio of initial in-
... Show MoreThe linear non-polynomial spline is used here to solve the fractional partial differential equation (FPDE). The fractional derivatives are described in the Caputo sense. The tensor products are given for extending the one-dimensional linear non-polynomial spline to a two-dimensional spline to solve the heat equation. In this paper, the convergence theorem of the method used to the exact solution is proved and the numerical examples show the validity of the method. All computations are implemented by Mathcad15.
A total of 258 voluntary blood donors (males 101; females 157) in the age range of 18-52 yr among males and 18-55 yr among females were examined for Toxoplasma gondii antibodies (IgG), and (IgM) by immunological technique (Enzyme linked Immunosorbant Assay) during the period from March 2009 to April 2010. This study covered a wide range of factors including immunological, age ,sex , place of residence and symptoms that may have a possible relationship with toxoplasmosis. Results presented in this study showed clearly that 38 (14.7%) of individuals participated in this study having IgG Toxoplasma Ab, among those 10 samples (9.9%) were males and 28 samples (17.8%) were females. Moreover, we found the prevalence of IgM seropositivity in th
... Show MoreBackground: Due to the complicated and time-consuming physiological procedure of bone healing, certain graft materials have been frequently used to enhance the reconstruction of the normal bone architecture. However, owing to the limitations of these graft materials, some pharmaceutical alternatives are considered instead. Chitosan is a biopolymer with many distinguishing characteristics that make it one of the best materials to be used as a drug delivery system for simvastatin. Simvastatin is a cholesterol lowering drug, and an influencer in bone formation process, because it stimulates osteoblasts differentiation, bone morphogenic protein 2, and vascular endothelial growth factor. Objectives: histological, histochemical and histomorp
... Show MoreThe diversity of ideas and freedom of expression among the authors, who are looking for what's new serve the goals of musical expression and aesthetic, which calls for the use of traditional instruments with the formation of the great instrumental music and well-known orchestra, is a major challenge from several quarters, the failure of some of those musical instruments or limited potential or method performed by costly sometimes prevents the use of a permanent in this great configuration, had to be the emergence of some of the problems faced by the author and musician on the one hand and the receiver on the other hand, which must be looking for the perfect, some of these musical instrument are used systematically follows the work of the
... Show MoreIn this work, wide band range photo detector operating in UV, Visible and IR was fabricated using carbon nanotubes (MWCNTs, SWCNTs) decorated with silver nanoparticles (Ag NPs). Silicon was used as a substrate to deposited CNTs/Ag NPs by the drop casting technique. Polyamide nylon polymer was used to coat CNTs/Ag NPs to enhance the photo-response of the detector. The electro-exploding wire technology was used to synthesize Ag NPs. Good dispersion of silver NPs achieved by a simple chemistry process on the surface of CNTs. The optical, structure and electrical characteristic of CNTs decorated with Ag NPs were characterized by X-Ray diffraction and Field Emission Scanning Electron Microscopy. X-ray diffra
... Show MorePeople who undertaken different X-ray examinations are already exposed to ionizing radiation which causes biological effects. Therefore assessing the patient radiation dose is a prerequisite element in optimizing the X-ray practice and to avoid the unnecessary radiation dose. The aim of this research is to assess the skin radiation dose for those patients who undertaking routine X-ray examinations in selected three hospitals in Al Najaf city.
Three X-ray units were involved in this experimental study; these were belonging to three hospitals in Al Najaf city-Iraq, namely Al-Sadder teaching hospital, Al-Hakeem general hospital and Al-Zahraa hospital. Data of exposure parameters (tube potential (kVp), tube c
... Show MoreIn this paper, the researcher suggested using the Genetic algorithm method to estimate the parameters of the Wiener degradation process, where it is based on the Wiener process in order to estimate the reliability of high-efficiency products, due to the difficulty of estimating the reliability of them using traditional techniques that depend only on the failure times of products. Monte Carlo simulation has been applied for the purpose of proving the efficiency of the proposed method in estimating parameters; it was compared with the method of the maximum likelihood estimation. The results were that the Genetic algorithm method is the best based on the AMSE comparison criterion, then the reliab
... Show MoreA statistical optical potential has been used to analyze and
evaluate the neutron interaction with heavy nuclei 197Au at the
neutron energy range (1-20 MeV). Empirical formulae of the optical
potentials parameters are predicted by using ABAREX Code with
minimize accuracy compared with experimental bench work data.
The total elastic, absorption, shape elastic and total compound crosssections are calculated for different target nuclei and different
incident neutron energies to predict the appropriate optical
parameters that suit the present interaction. Also the dispersion
relation linking between real and imaginary potential is analyzed
with more accuracy. The results indicate the behavior of the
dispersion c