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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
Wed Sep 25 2013
Journal Name
International Journal For Sciences And Technology
Synthesis, Characterization, And Antibacterial Activities Of Manganese (II),Cobalt(II), Copper(II) ,Iron (II), Nickel (II) And Cadmium(II) Mixed- Ligand Complexes Containing Amino Acid( L- Lysine) And 1,10-Phenanthroline
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The research includes the synthesis and identification of the mixed ligands complexes of M(II) Ions in general composition [M(Lyn)2(phen)] Where L- lysine (C6H14N2O2) commonly abbreviated (LynH) as a primary ligand and 1,10-phenanthroline(C12H8N2) commonly abbreviated as "phen," as a secondary ligand . The ligands and the metal chlorides were brought in to reaction at room temperature in ethanol as solvent. The reaction required the following molar ratio [(1:1:2) (metal): phen:2 Lyn -] with M(II) ions, were M = Mn(II),Cu(II), Ni(II), Co(II), Fe(II) and Cd(II). Our research also includes studying the bio–activity of the some complexes prepared against pathogenic bacteria Escherichia coli(-),Staphylococcus(-) , Pseudomonas (-), Bacillus (-)

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Publication Date
Mon Dec 31 2018
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
ESTIMATION OF ELLAGIC ACID ACTIVITY WHEN MIXED WITH SOME TYPES OF CANDY AGAINST Streptococcus mutans ISOLATED FROM ADULT PATIENTS IN BAGHDAD CITY: ESTIMATION OF ELLAGIC ACID ACTIVITY WHEN MIXED WITH SOME TYPES OF CANDY AGAINST Streptococcus mutans ISOLATED FROM ADULT PATIENTS IN BAGHDAD CITY
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Microbial activity of Ellagic acid when mixed with some types of candy toward Streptococcus mutans microorganism was studied. The main purpose of carrying out this study is to produce a new type of candy that contains Ellagic acid in addition to xylitol instead of sucrose to prevent dental caries. The results show that the inhibitory action of Ellagic acid was more effective when mixed with this type of candy for the purpose of reducing Streptococcus mutans microorganisms, while sensory evaluation was applied in this study to 20 volunteers to that candy sample evaluated which contain (5 mg/ml) Ellagic acid with 100g xylitol to determine consumers acceptability of this sample of candy. The results were expressed as mean value, slandered d

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Publication Date
Mon Oct 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
The effect of deficiencies in the standards and tools used for the management of the banking system in the emergence of the financial crisis by focusing on the Basel 1and 2
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The banking industry, as a result of the great challenges it faced, required continuous development of the principles of management, control and mechanisms used. The Basel Committee on Banking Supervision has played a leading role in legalizing many of these developments and has been able to contribute significantly to establishing a common framework for banking supervision, The central role in the various countries of the world is based on coordination between the various regulatory authorities and thinking about finding mechanisms to confront the risks faced by banks, recognizing the importance of the banking sector in the stability of domestic and international banking systems or the danger of this sector in the emergence of F

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Publication Date
Wed Apr 26 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Adsorption of Mono Substituted Nitro Phenols From Aqueous Solution on the Zemeej Surface at Different Temperatures
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   Adsorption of o-Nitrophenol (o-Nph), m- Nitrophenol (m-Nph) and p- Nitrophenol (pNph) on the sedimentary sand of the Tigress River which is known locally by “Zemeej” from aqueous solution at 288, 298, 308, 318 and 328 k0 . This study indicates that o-Nph and mNph take multi-layered S type according to Giles classification while p-Nph takes a multilayered L type according to the same classification. The isotherms treated by Freundlich model and show a good response to this model because the heterogeneous nature of the surface. The adsorption for all materials was endothermic as shown from ΔH values and explained through the porous nature of the surface, the remaining thermodynamic functions ΔG and ΔS w

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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Ecological Engineering
Chromium Ions Removal by Capacitive Deionization Process – Optimization of the Operating Parameters with Response Surface Methodology
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An innovative desalination method called electrosorption or capacitive deionization (CDI) has significant benefits for wastewater treatment. This process is performed by using a carbon fiber electrode as a working electrode to remove hexavalent chromium ions from an aqueous solution. The pH, NaCl concentration, and cell voltage were optimized using the Box-Behnken experimental design (BDD) in response surface methodology (RSM) to study the effects and interactions of selected variables. To attain the relationship between the process variables and chromium removal, the experimental data were subjected to an analysis of variance and fitted with a quadratic model. The optimum conditions to remove Cr(VI) ions were: pH of 2, a cell voltage of 4.

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Publication Date
Mon Apr 19 2021
Journal Name
Bridge Maintenance, Safety, Management, Life-cycle Sustainability And Innovations
Flexure strengthening of concrete bridge girders with concavely curved soffit using near-surface-mounted CFRP bars
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Publication Date
Tue Jan 01 2019
Journal Name
International Journal Of Electrochemical Science
Effect of Electrolysis Parameters on the Specific Surface Area of Nickel Powder: Optimization using Box-Behnken Design
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Publication Date
Sat Nov 28 2020
Journal Name
The Iraqi Journal Of Science
Removal of Aniline Blue from Textile Wastewater using Electrocoagulation with the Application of the Response Surface Approach
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This paper investigated the treatment of textile wastewater polluted with aniline blue (AB) by electrocoagulation process using stainless steel mesh electrodes with a horizontal arrangement. The experimental design involved the application of the response surface methodology (RSM) to find the mathematical model, by adjusting the current density (4-20 mA/cm2), distance between electrodes (0.5-3 cm), salt concentration (50-600 mg/l), initial dye concentration (50-250 mg/l), pH value (2-12 ) and experimental time (5-20 min). The results showed that time is the most important parameter affecting the performance of the electrocoagulation system. Maximum removal efficiency (96 %) was obtained at a current density of 20 mA/cm2, distance be

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Publication Date
Tue Oct 01 2019
Journal Name
Journal Of Engineering
Effect of laser process an inclined surface cutting of mild steel then analysis data statistically by RSM
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The regression analysis process is used to study and predicate the surface response by using the design of experiment (DOE) as well as roughness calculation through developing a mathematical model. In this study; response surface methodology and the particular solution technique are used. Design of experiment used a series of the structured statistical analytic approach to investigate the relationship between some parameters and their responses. Surface roughness is one of the important parameters which play an important role. Also, its found that the cutting speed can result in small effects on surface roughness. This work is focusing on all considerations to make interaction between the parameters (position of influenc

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Publication Date
Sat Nov 28 2020
Journal Name
Iraqi Journal Of Science
Removal of Aniline Blue from Textile Wastewater using Electrocoagulation with the Application of the Response Surface Approach
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This paper investigated the treatment of textile wastewater polluted with aniline blue (AB) by electrocoagulation process using stainless steel mesh electrodes with a horizontal arrangement. The experimental design involved the application of the response surface methodology (RSM) to find the mathematical model, by adjusting the current density (4-20 mA/cm2), distance between electrodes (0.5-3 cm), salt concentration (50-600 mg/l), initial dye concentration (50-250 mg/l), pH value (2-12 ) and experimental time (5-20 min). The results showed that time is the most important parameter affecting the performance of the electrocoagulation system. Maximum removal efficiency (96 %) was obtained at a current density of 20 mA/cm2, distance between

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