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 inhibition ability of the new derivative (quinolin-2-one), namely (1-{[5-(2-Chloro-phenylazo)-2- hydroy-benzylidene]-amino}-4,7-dimethyl -6-nitro- 1H-quinolin-2-one (CPHAQ2O)) towards carbon steel corrosion in (3.5% NaCl) and (0.5M HCl) solutions were evaluated by potentiodynamic polarization at different inhibitor concentrations. Polarization curves showed that the evaluated compound acted as mixed inhibitors, and the adsorption of the evaluated inhibitor obeys the Langmuir adsorption isotherm in both salt and acid solutions. The results revealed that the percentage inhibition efficiency (%IE) in the salty solution (90.55%) is greater than that in the acidic solution (77.62%). The surface changes of the carbon steel and the film per
... Show MoreThe aims of research is to identify the role of strategic human resource management Practices in organizational performance improvement in the Baghdad soft drinks company, as well as the implications of the results for both managers and practitioners.
In order to achieve the objectives of the research, the researcher designed questionnaire included (40) items to collect the initial data from the research sample consisting of (53) Single. In light of that has been collecting and analyzing data and test hypotheses using the statistical package for Social Sciences (SPSS21), and use a number of statistical methods to achieve the goal of the research, including the means, standard deviations and simple correla
... Show MoreBackground: Pleural effusion is a common clinical
problem.
Objective: The aim of the study was to evaluate the
diagnostic utility of Carcino embryonic antigen
(CEA), CA 15- 3, and alpha-feto protein ( AFP ) as
a tumor markers in serum and pleural effusion and
evaluate the value of combining them as a diagnostic
tools that are complementary to cytology in the
diagnosis of malignancies .
Methods: Forty patients (18 malignant and 22 benign
pleural effusion) were included in this study .The
serum and effusion levels of CEA, CA 15 – 3 and
AFP were measured using immunoradiometric assay
Results: from the 40 effusions studied 26 were
exudates and 14 were transudates. The level of
pleural effusions
The problem of finding the cyclic decomposition (c.d.) for the groups ), where prime upper than 9 is determined in this work. Also, we compute the Artin characters (A.ch.) and Artin indicator (A.ind.) for the same groups, we obtain that after computing the conjugacy classes, cyclic subgroups, the ordinary character table (o.ch.ta.) and the rational valued character table for each group.
This study involves the synthesis of new azodye, derived from 2-Amino-6ethoxybenzothiazole and 4-Chloro-3,5-dimethylphenol . The characterization of dye has been described by C.H.N. The TG , IR and Visible. spectroscopic techniques .The acid-base properties were studied at different pH values . The ionization and protonation constants of dye were determined. Solvents effects were also studied at different solvents polarities . The optimum conditions of this formation of complex with Fe(III) were investigated . The analytical applications of this azodye , were studied like; using it as acid-base indicator , and for the determination of nitrite ions
Objective: To Evaluate the Roley of Cytotoxic T-Lymphocytek antigen 4 Polymorphism and soluble immune checkpoint level (PD-1,PDL-1 and CTLA-4 ) in SARS-Cov-2 patients. Methods: Fromt October 2020 to April 2021, the currentk study was conducted in Baghdad-Iraq. Ninety patients with Confirmatory SARS-Cov-2 by PCR were inclusion in the study, and they were seeking treatment at Medical City in Baghdad's Teaching Hospital (BTH). Patients with SARS-Cov-2 were divided into two groups: those with Sever SARS-Cov-2 symptom and those with mild - moderate SARS-Cov-2 symptoms (cross sectional study. Patients with another form of autoimmune illness, malignant, diabetes, under the age of 18 and pregnant women were excluded. Results: Data rega
... Show MoreInternational companies are striving to reduce their costs and increase their profits, and these trends have produced many methods and techniques to achieve these goals. these methods is heuristic and the other Optimization.. The research includes an attempt to adapt some of these techniques in the Iraqi companies, and these techniques are to determine the optimal lot size using the algorithms Wagner-Whitin under the theory of constraints. The research adopted the case study methodology to objectively identify the problem of research, namely determining lot size optimal for each of the products of electronic measurement laboratory in Diyala and in light of the bottlenecks in w
... Show MoreSome metal ions (Mn+2, Fe+2, Co+2,Ni+2,Cu+2 and Cd+2) complexes of N-acetyl Tryptophan (AcetrpH) and α-Picoline (α-Pic) have been synthesized and characterized on the basis of their FTIR,UV-Vis spectroscopy , conductivety measurements , magnetic susceptibility. From the results obtained, the following general formula has suggested for the prepared complexes. [M+2(Acetrp)2(α-Pic)2]. XH2O Where M = Mn+2, Fe+2, Co+2,Ni+2,Cu+2 and Cd+2 X = 0 , 0 , &nb
... Show MoreThe present study aims to assess inter-specific competition between Hydrilla verticillata and Ceratophyllum demersum. A competition experiment design has five treatment combinations to terminal shoots of C. demersum only, terminal shoots of H. verticillata only and three different treatment combinations of C. demersum and H. verticillata together. Our results showed parameters growth of C. demersum were decreased of which, total chlorophyll, protein, and biomass while Superoxide dismutase (SOD), and Catalase (CAT) enzymes increase were significantly (p<0.05) compare with control treatment. While H. verticillata were increased total chlorop
... Show More