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DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations
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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.

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Publication Date
Thu Aug 08 2019
Journal Name
Iop Conference Series: Materials Science And Engineering
A Study of poly4-oxo-4-(4-sulfamoylphenylamino) but-2-enoic acid as a good anti – Corrosion of 316L stainless steel in 0.2M hydrochloric acid solution.
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Publication Date
Thu Sep 08 2022
Journal Name
Al-khwarizmi Engineering Journal
Performance Prediction in EDM Process for Al 6061 Alloy Using Response Surface Methodology and Genetic Algorithm
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The Electric Discharge (EDM) method is a novel thermoelectric manufacturing technique in which materials are removed by a controlled spark erosion process between two electrodes immersed in a dielectric medium. Because of the difficulties of EDM, determining the optimum cutting parameters to improve cutting performance is extremely tough. As a result, optimizing operating parameters is a critical processing step, particularly for non-traditional machining process like EDM. Adequate selection of processing parameters for the EDM process does not provide ideal conditions, due to the unpredictable processing time required for a given function. Models of Multiple Regression and Genetic Algorithm are considered as effective methods for determ

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Publication Date
Tue Jan 01 2013
Journal Name
Journal Of Geochemical Exploration
Geochemical exploration using surveys of spring water, hydrocarbon and gas seepage, and geobotany for determining the surface extension of Abu-Jir Fault Zone in Iraq: A new way for determining geometrical shapes of computational simulation models
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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
synthesis and studies of mixed-Ligand complexes of some transition Elements
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I've been in this work to prepare some complexes containing mixed Kandat with some transitional elements which new complexes according to the best of our knowledge and to refer to the information from the Internet until I have been studying this diagnosis Aalmakdat

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Publication Date
Tue Sep 04 2007
Journal Name
Nahrainuniversity
MASS TRANSFER OF NAPHTHALENE FROM AN IMMERSED SURFACE TO A SAND-AIR FLUIDIZED BED
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Fluidization process is widely used by a great assortment of industries worldwide and represents a trillion dollar industry [6]. They are currently used in separation, classification, drying and mixing of particles, chemical reactions and regeneration processes; one of these processes is the mass transfer from an immersed surface to a gas fluidized bed

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Publication Date
Sun Jul 12 2020
Journal Name
International Journal Of Research In Social Sciences And Humanities
RISK MANAGEMENT AND ITS REFLECTION ON THE QUALITY OF MUNICIPAL SERVICE, CASE STUDY IN SALAHALDDIN SEWERAGE DIRECTORATE
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The current research aims to identify the risk management and its impact on the quality of service in the Salahalddin Sewerage Directorate, This is due to the great impact that the service provided by this institution plays in preserving health and the environment in the community, which has faced many administrative challenges, problems and issues as a result of the rapid and continuous environmental changes, and therefore, the adoption of administrative concepts such as risk management and knowledge of their impact on the quality of the municipal service is necessary to reach this service To the required levels. To achieve the research objectives, two main hypotheses have been formulated, the first of which is to find the extent of the li

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Publication Date
Tue Sep 01 2009
Journal Name
Journal Of Economics And Administrative Sciences
Thefts in hospitals and the factors affecting themA case study in the Department of Health Baghdad - Rusafa
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Employee Stealing or internal theft is considered from the passive practices that can’t be denied or be hidden, In spite of the hospital privacy as a serving organization that works 24\7 and deleing with human lives, they weren’t infallible from that kind of practice. To prevent or reduce this practice, it was important to search for the organizational and behavioral factors influencing internal thefts. The study problem briefly is to reach the most organizational and behavioral factors influencing internal theft, in governmental hospitals in Baghdad Rusafa Health district, this was done by analyzing (20) administrative cases of thefts occurred in the District, also a sample of (60) specialist Doctor’s opinion work, in (3) hospital

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Publication Date
Sun Jan 27 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The impact of systems and information technology on stock market activity: Case study in Iraq stock market
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Financial markets play an important role in the economy, as it contributes to the financial and economic system of the state stability, as it reduces the adoption of the companies on the loans granted by the banks, as financial markets contribute to attracting and channeling savings to small savers who will be able to buy a number of shares proportional to their savings, It also provides them the place of exchange, and play technology and information systems an important role in facilitating exchanges and increased market activity, in this research touched on the importance of information technology in effect on the activity of the financial markets. Research is divided into three demands of the first concept of eating and the importance

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Publication Date
Sat Feb 01 2014
Journal Name
American University Of Sharjah (aus) "second International Conference On Sustainable Systems And The Environmental (isse14)
Correlating BOD5 and COD of Sewage in Wastewater Treatment Plants; Case study Al- Diwaniyah WWTP in Iraq
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This study aims to establish an empirical correlation between biochemical oxygen demand (BOD5) and chemical oxygen demand (COD) of the sewage flowing in Al-Diwaniyah wastewater treatment plant. The strength of the wastewater entering the plant varied from medium to high. High concentrations of BOD5 and COD in the effluent were obtained due to the poor performance of the plant. This was observed from the BOD5 /COD ratios that did not confirm with the typical ratios for the treated sewage. To improve the performance of this plant, regression equations for BOD5 and COD removal percentages were suggested which can be used to facilitate rapid effluent assessment or optimal process control. The equations relating the percentage removal of

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Publication Date
Tue Dec 31 2024
Journal Name
Journal Of Emergency Medicine, Trauma And Acute Care
Diagnostic ability of salivary TNF-α and RANKL to differentiate periodontitis from periodontal health (case-control study)
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Background

Periodontitis is a chronic inflammation affecting the tooth-supporting periodontal tissues. It is diagnosed by measuring periodontal parameters. However, documenting this data takes effort and may not discover early periodontitis. Biomarkers may help diagnose and assess periodontitis. This study aimed to evaluate the potential diagnostic of the salivary tumor necrosis factor-α (TNF-α) and receptor-activator of nuclear factor ĸ-B-ligand (RANKL) in distinguishing between periodontitis and healthy periodontium.

Methods

The

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