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 2D imaging survey was conducted across an unknown K- 3 cavity that is located in Haditha area-Western Iraq.2D measurements are collected along two intercrossing traverses above the cavity with 105m length of each one. Dipole-dipole array is performed with n-factor of 6 and a-spacing equals to 5m. The inverse models of 2D imaging technique showed clearly that the resistivity contrast between the anomalous part of cavity and background resistivity of rocks is about 800:100 Ωm .In addition, the invers models showed that the depth from ground surface to the upper roof of cavity approximately equals to 11m near the cavity operator. So, the K-3 cavity is well defined from 2D imaging with Dipole –dipole array in comparison with the actua
... Show MoreNonsteroidal anti-inflammatory drugs (NSAIDs) are drugs that help reduce inflammation, which often helps to relieve pain. In this research new ibuprofen oxothiazolidnone derivatives were synthesized from the reaction of Schiff base derivatives of Ibuprofen with mercapto acetic acid VI a-c, to improve the potency and to decrease the drug's potential side effects, a new series of 4-thiazolidinone derivatives of ibuprofen was synthesized VI a-c . The characterizations of the compounds were identified by using FTIR, 1HNMR technique and by measuring the physical properties.
The adsorption of zirconium, on manganese dioxide from nitric
acid solutions has been studied as a function of shaking time, concentration of electrolytes, concentration of adsorbate and temperature effects (25- 90°C).
Four hours of shaking was appropriate to ensure that the
adsorption plateau was reached and the adsorption of zirconium decrease with an increase in nitric acid concentration. The limiting adsorption capacities at 3 molar nitric acid was 0.2 Zr per mole of Mn02. Working at elevated temperature was in favour
... Show MoreIn this paper we have studied the optical properties of CuBr thin
films. Different sample thicknesses have been prepared by using thermal evaporation technique with 14.4 runlsec as the average deposition rate and 1 00°C as the substrate temperature.
Tendon is important structure of the human body, since it can sustain tensile loading. The primary function of this tissue is to stabilize the joints they attached to it during daily activities. As well as, tendon has viscoelastic properties that can determine their response to loading and restrict the potential of injuries. One of the major points that this paper works with is the study of the biomechanical behaviour of tendon in response to tensile loading to describe their biological behaviour. Also, conclude the mathematical expression that may illustrate the tendon behaviour. All of the experiments were made in Physiology laboratories / Medical College/ Al- Nahrain University on ten rats "Rattus Norvegicus" of [108- 360] gm weight f
... Show MorePseudomonas putidaPST-1 isolate isolated from soil of plant root was used for high production of indole acetic acid. Indole acetic acid (IAA) production is a major property of rhizosphere bacteria that stimulate and facilitate plant growth. Optimization of indole acetic acid production was carried out at different cultural conditions of pH temperature, incubation period, and the amount of inoculum of bacteria. The best chemical medium for high IAA production (82 Mg/ml) was Luria-Bertani broth medium consisted of 1.2gm tryptophan and 10gm peptone in their components, while the cheese whey medium was the best natural medium for IAA production was (66 Mg/ml). IAA production byPseudomonas putida PST-1 was optimized by studying some factors t
... Show MoreA multistep synthesis was established for the preparation of a new vanillic acid-1, 2, 4-1triazole-3-thiol conjugate (
Objective: The evaluation of serum osteocalcin (OSN) for Iraqi infertile patients to see the effect of osteocalcin insufficiency, which may lead to a decreased level of testosterone production in males that may cause infertility. Methods: Forty two newly diagnosed infertile males age range (24–47) years and thirty two apparently healthy males as controls age range (25–58) years. Serum levels of testosterone (TEST), stimulating follicle hormone (FSH) and luteinizing hormone (LH), prolactin (PROL), osteocalcin OSN, and fasting blood sugar (FBS) were performed in both patients and controls. Estimation of serum OSN by Immulite1000 auto-analyzer, TEST, FSH, LH, PROL, and FBS by Immulite2000 auto-analyzer. Results: Infertile patients
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