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 aim of this study was to develop a sensor based on a carbon paste electrodes (CPEs) modified with used MIP for determination of organophosphorus pesticides (OPPs). The modified electrode exhibited a significantly increased sensitivity and selectivity of (OPPs). The MIP was prepared by thermo-polymerization method using N,N-diethylaminoethymethacrylate (NNDAA) as functional monomer, N,N-1,4-phenylenediacrylamide (NNPDA) as cross-linker, the acetonitrile used as solvent and (Opps) as the template molecule. The three OPPs (diazinon, quinalphos and chlorpyrifos) were chosen as the templates, which have been selected as base analytes which used widely in agriculture sector. The extraction efficiency of the imprinted polymers has been evaluat
... Show Moreمع ان افلاطون في الفصلين السابع والعاشر من جمهوريته يعري المسرح بوصفه عالما زائفا يعج بالأخيلة التي يتوجب على المرء ان ينبذها ويتمسك بعالم الحقيقة، الا إن هذا لا يعدم الأثر البالغ الذي تركتهُ أرائهُ على المسرح، قديمهُ وحديثهُ،تجربهً وتنظيرا .إن حكايته الإستعارية للكهف ،والتي تعد مسرحةً للأفكارِ، إن هي إلا وسيلة ينفذ من خلالها الى جوهر المسرح. لذا فان مسرحية ونظرية الكهف قد اصبحت حجر الزاوية في ما قد اص
... Show MoreHelicobacter pylori (HP) is the etiopathogenic agent of gastric and duodenal disorders ranging from gastritis to malignancy. It is also associated with many extraintestinal diseases, including cardiovascular disease and its associated risk factors. To evaluate the link between HP infection and some cardiovascular risk factors by studying the effects of HP infection on body mass index, blood pressure, and serum lipid profile among patients having gastritis with and without HP infection. A crosssectional study included 1214 patients who had gastritis diagnosed by gastroscopy examination. Those patients were in the age range of 30-65 years and they were divided according to their gender into 725 females and 489 males depending on the 1
... Show MoreThis study relates to synthesis of bentonite-supported iron/copper nanoparticles through the biosynthesis method using eucalyptus plant leaf extract, which were then named E-Fe/Cu@B-NPs. The synthesised E-Fe/Cu@B-NPs were examined by a set of experiments involving a heterogeneous Fenton-like process that removed direct blue 15 (DB15) dye from wastewater. The resultant E-Fe/Cu@B-NPs were characterised by scanning electron microscopy, Brunauer–Emmet–Teller analysis, zeta potential analysis, Fourier transform infrared spectroscopy and atomic force microscopy. The operating parameters in batch experiments were optimised using Box–Behnken design. These parameters were pH, hydrogen peroxide (H2O2
... Show MoreAn experimental program was conducted to determine the residual of composite Steel Beams-Reinforced Concrete (SB-RC) deck floors fabricated from a rolled steel beam topped with a reinforced concrete slab, exposed to high temperatures (fire flame) of 300, 500, and 700ºC for 1 hour, and then allowed to cool down by leaving them in the lab condition to return to the ambient temperature. The burning results showed that, by exposing them to a fire flame of up to 300ºC, no serious permanent deflection occurred. It was also noticed that the specimen recovered 93% of 19.2 mm of the deflection caused by burning. The recovered deflection of burned composite SB-RC deck floor at 500ºC was 40% of 77.9 mm of the deflection caused by burning with a res
... Show MoreTwenty five vaginal swabs from outpatients' healthy women were collected from Kamal Al-Samarai Hospital, Baghdad, to isolate and identify of Lactobacillus acidophilus. Three isolates were diagnosed as L. acidophilus which represents 15% of the total number of lactic acid bacterial (LAB) isolates; other LAB types represent 65% (20 isolates).The ability of L. acidophilus to produce surlactin was detected after measuring its biological activity to inhibit the adhesion of biofilm formed by Pseudomonas aeruginosa to surfaces using test tube method. It was found that all isolates were able to produce surlactin but the activity of surlactin was varying in each isolate. Surlactin produced by isolates 1 and 13 was the most effective. Biological appl
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