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.
Background :Evening preparation for colonoscopy is often unsatisfactory and inconvenient. This study was performed to compare the efficacy of bowel preparation at two different timings: night before and morning of endoscopy and to compare the cecal intubation rate and disturbance of sleep hours between these two groups.
Methods: In this prospective randomized endoscopist- blinded trial, 150 patients were enrolled between March 2010 and August 2011. Patients aged between 18 to 80 years needing colonoscopy were included. Patients with prior bowel surgery, suspected bowel obstruction or those who didn't completely fulfill the preparation instructions were excluded. Patients received polyethyelen glycol electrolyte preparation in a mornin
This work, deals with Kumaraswamy distribution. Kumaraswamy (1976, 1978) showed well known probability distribution functions such as the normal, beta and log-normal but in (1980) Kumaraswamy developed a more general probability density function for double bounded random processes, which is known as Kumaraswamy’s distribution. Classical maximum likelihood and Bayes methods estimator are used to estimate the unknown shape parameter (b). Reliability function are obtained using symmetric loss functions by using three types of informative priors two single priors and one double prior. In addition, a comparison is made for the performance of these estimators with respect to the numerical solution which are found using expansion method. The
... Show MoreCoupling reaction of 4-nitroaniline with 3-aminobenzoic acid provided the corresponding bidentate azo ligand. The prepared ligand was identified by Microelemental Analysis, 1H-NMR, FT-IR, and UV-Vis spectroscopic techniques. Treatment of the prepared ligand with Y(III) and La(III) metal ions in 1:3 M:L ratio in aqueous ethanol at optimum pH yielded a series of neutral complexes with the general formula of [M(L)3]. The prepared complexes were characterized by flame atomic absorption, Elemental Analysis (C, H, N), FT-IR, and UV-Vis spectroscopic methods, as well as conductivity measurements. The nature of the complexes formed were studied following the mole ratio and continuous variation methods; Beer's law obeyed over a concentration range o
... Show MoreSome metal ions (Mn+2, Co+2, Ni+2, Cu+2,Zn+2 and Cd+2) complexes of quodridentats Schiff base derived from (2-hydroxy benzaldehyde and 4,4'-methylenedianiline as primary ligand and 3-picoline (3-pic) secondary ligand have been synthesized and characterized on the basis of their 1H ,13C-NMR, FT-IR, UV-Vis spectroscopy, conductivity measurements, elemental analysis, and magnetic moments, metal to ligands ratio in all complexes has been found to be (1:1:2) (M:Schiff base:3-pic), Schiff base behaves as neutral tetra dentate ligand with (N2,O2) system from the results obtained, the following general formula has suggested for the prepared complexes [M+2(2-mbd)(3-pic)2] and octahedral stereochemistry, Where M+2 = (Mn , Co , Ni
... Show MoreThe research represents an applied study to the urban scene of Baghdad city center within the area of (Al Bab Al Sharqi – Al Tahrir Square) through studying and identifying the levels of the reciprocal correlation of advertising signs impact on urban scene , then finding out the indicators and potential values which have made advertising signs as positive value by achieving the mechanisms of visual quality or a negative value by achieving mechanisms of visual pollution. And then examining the resulted visual perception defect reforming mechanism from it and identify the basic elements represented of the laws and legislation known worldwide. When presenting the problem, The research depends on: (Lack of clear perception
... Show MoreThe aim of the research is to determine the impact of profit management practices on the quality of profits through the use of flexibility in determining accounting methods and practices profit information is one of the most important information that concerns current users in general and observing users in particular. Some corporations managements manipulate the results of the company's profit or loss (income statement) and financial position statement with multiple reasons, including capital market motivations to raise their share prices in the stock market and attract investors, and on the other hand the motives of funding and borrowing loans, and the use of the flexibility in accounting policies and estimates to change the in
... Show MoreBackground: Lack of durability of the bond of the dental adhesive systems to tooth structure is one of the most important problems in tooth colored restorative work. This in vitro study was performed to evaluate the effect of 2% chlorhexidine gluconate(CHX) on dentin bond strength by using total etch adhesive system at twenty-four hours and three months of water storage. Material and methods:A flat dentin surface was prepared for forty sound human maxillary premolar teeth which were acid etched with 36% phosphoric acid gel after being divided randomly into four groups of ten teeth each according to storage time and CHX application, theCHX was applied for 60 seconds before adhesive application for groups I and III which were tested after twe
... Show MoreThis research aims to study the mechanism of application of international specification requirements (ISO 9001: 2015) at the Iraqi Center- Korean Vocational Training return to vocational training department at the Ministry of Labour and Social Affairs for the purpose of preparing and creating the center to get a certificate of conformity with the requirements of the standard (ISO 9001: 2015) that would elevate the level of performance and services provided in the respondent Center after it is identified and the study of the reality of the quality management system by identifying strengths and weaknesses in the system to diagnose the gap and find ways to address that gap, and adopted the researchers the case study method to conduc
... Show MoreObjecte The study aims to test the effect of using the appropriate quantitative method of demand forecasting in improving the performance of supply chain of the aviation fuel product ( The study sample), One of the products of the Doura refinery (The study site), By testing a set of quantitative methods of demand forecasting using forecasting error measurements, and choosing the least faulty, most accurate and reliable method and adept it in the building chain.
Is the study of problem through a starting with the fol
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