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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
Sat Jan 01 2022
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
Effect of Thermocycling on Surface Roughness and Shear Bond Strength of Acrylic Soft Liner to the Surface of Thermoplastic Acrylic Treated with Ethyl Acetate
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Objective: To enhance bonding strength between thermoplastic denture base and acrylic soft liner through ethyl acetate surface treatment. Materials and Methods: Modifications of thermoplastic acrylic denture base surface were investigated with SEM. FTIR was used to detect whether there was a chemical bond between thermoplastic acrylic and the organic solvent. A total of 80 samples were prepared and divided into 20 samples for the surface roughness test and 60 samples for the shear bond strength test. Failure type was assessed visually. Results: Shear bond strength and surface roughness values of un treated samples were lower in comparison to surface treated groups; the greatest post thermocycling bond strength value was recorded for the sam

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Publication Date
Wed Feb 01 2023
Journal Name
Baghdad Science Journal
Synthesis, characterization and bioactivity Study from azo – ligand derived frommethyl-2-amino benzoatewith some metal ions
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A Ligand (ECA) methyl 2-((1-cyano-2-ethoxy-2-oxoethyl)diazenyl)benzoate with metals of (Co2+, Ni2+, Cu2+) were prepared and characterization using H-NMR, atomic absorption spectroscopy, ultra violet (UV) visible, magnetic moments measurements, bioactivity, and Molar conductivity measurements in soluble ethanol. Complexes have been prepared using a general formula which was suggested as [M (ECA)2] Cl2, where M = (Cobalt(II), Nickel(II) and Copper(II), the geometry shape of the complexes is octahedral.

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Publication Date
Thu May 05 2022
Journal Name
Al-kindy College Medical Journal
Comparative Study on the Corneal Endothelial Cell Count between Type 2 Diabetic and Non-Diabetic Patients
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Background: Diabetes mellitus is one of the commonest chronic disorders worldwide with a rapid rise in prevalence. In Iraq its prevalence is high especially in elderly age group. Patients with type 2 diabetes mellitus have higher vulnerability for complications, whether microvascular or macrovascular. Ocular complications are common in diabetes mellitus, and comprise diabetic retinopathy, diabetic papillopathy, cataract, glaucoma, dry eye disease and diabetic keratopathy. Diabetic keratopathy involves endothelial and epithelial tissues of the cornea, leading to persistent epithelial defect, corneal erosion, or corneal ulcers.

Aim of the Study: To compare the mean corneal endothelial cell count between patients wi

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Publication Date
Tue Apr 01 2014
Journal Name
Journal Of Engineering
Mixed Convection in a Square Cavity Filled with Porous Medium with Bottom Wall Periodic Boundary Condition
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Transient mixed convection heat transfer in a confined porous medium heated at periodic sinusoidal heat flux is investigated numerically in the present paper. The Poisson-type pressure equation, resulted from the substituting of the momentum Darcy equation in the continuity equation, was discretized by using finite volume technique. The energy equation was solved by a fully implicit control volume-based finite difference formulation for the diffusion terms with the use of the quadratic upstream interpolation for convective kinetics scheme to discretize the convective terms and the temperature values at the control volume faces. The numerical study covers a range of the hydrostatic pressure head , , , , and ), sinusoidal amplitude range of

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Publication Date
Mon Jun 19 2023
Journal Name
Journal Of Engineering
Mixed Convection in a Square Cavity Filled with Porous Medium with Bottom Wall Periodic Boundary Condition
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Transient mixed convection heat transfer in a confined porous medium heated at periodic sinusoidal heat flux is investigated numerically in the present paper. The Poisson-type pressure equation, resulted from the substituting of the momentum Darcy equation in the continuity equation, was discretized by using finite volume technique. The energy equation was solved by a fully implicit control volume-based finite difference formulation for the diffusion terms with the use of the quadratic upstream interpolation for convective kinetics scheme to discretize the convective terms and the temperature values at the control volume faces. The numerical study covers a range of the hydrostatic  pressure sinusoidal  amplitude  range and

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Publication Date
Thu Mar 15 2018
Journal Name
Journal Of Baghdad College Of Dentistry
The Surface Hardness Measurement of Stone and Improved Die Stone After the Addition of a Mixture of Chemical Additives with Different Proportion
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Background: Incorporation of chemical additives has long been a technique used to improve properties of the gypsum products. The purpose of this work was to study the effects of adding a combination of gum Arabic and calcium hydroxide to a type III dental stone and type IV improved die stone with different proportion. The effect on water/powder ratio, and surface hardness was determined. Material and method: Both material stone and die stone were blended with two proportion of additives so that each material was mixed twice but with different proportion of gum Arabic (0.1% and 0.2%) and calcium hydroxide (0.5 % and 0.3%). Data for hardness were subjected to two-way analysis of variance. Results: The results revealed that the chemical additi

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Publication Date
Wed Jan 01 2020
Journal Name
Asian Journal Of Ournal Of Chemistry
Assessment of an Electrocoagulation Reactor for the Removal of Oil Content and Turbidity from Real Oily Wastewater Using Response Surface Method
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Background: Large amounts of oily wastewater and its derivatives are discharged annually from several industries to the environment. Objective: The present study aims to investigate the ability to remove oil content and turbidity from real oily wastewater discharged from the wet oil's unit (West Qurna 1-Crude Oil Location/ Basra-Iraq) by using an innovated electrocoagulation reactor containing concentric aluminum tubes in a monopolar mode. Methods: The influences of the operational variables (current density (1.77-7.07 mA/cm2) and electrolysis time (10-40 min)) were studied using response surface methodology (RSM) and Minitab-17 statistical program. The agitation speed was taken as 200 rpm. Energy and electrodes consumption had been studi

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Publication Date
Sun Oct 01 2023
Journal Name
Baghdad Science Journal
Solid Waste Treatment Using Multi-Criteria Decision Support Methods Case Study Lattakia City
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Lattakia city faces many problems related to the mismanagement of solid waste, as the disposal process is limited to the random Al-Bassa landfill without treatment. Therefore, solid waste management poses a special challenge to decision-makers by choosing the appropriate tool that supports strategic decisions in choosing municipal solid waste treatment methods and evaluating their management systems. As the human is primarily responsible for the formation of waste, this study aims to measure the degree of environmental awareness in the Lattakia Governorate from the point of view of the research sample members and to discuss the effect of the studied variables (place of residence, educational level, gender, age, and professional status) o

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Publication Date
Fri Mar 31 2017
Journal Name
Al-khwarizmi Engineering Journal
Big-data Management using Map Reduce on Cloud: Case study, EEG Images' Data
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Database is characterized as an arrangement of data that is sorted out and disseminated in a way that allows the client to get to the data being put away in a simple and more helpful way. However, in the era of big-data the traditional methods of data analytics may not be able to manage and process the large amount of data. In order to develop an efficient way of handling big-data, this work studies the use of Map-Reduce technique to handle big-data distributed on the cloud. This approach was evaluated using Hadoop server and applied on EEG Big-data as a case study. The proposed approach showed clear enhancement for managing and processing the EEG Big-data with average of 50% reduction on response time. The obtained results provide EEG r

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Publication Date
Wed Aug 05 2015
Journal Name
International Journal Of Current Engineering And Technology
Water Quality Index Assessment using GIS Case study: Tigris River in Baghdad City
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In this study water quality index (WQI) was calculated to classify the flowing water in the Tigris River in Baghdad city. GIS was used to develop colored water quality maps indicating the classification of the river for drinking water purposes. Water quality parameters including: Turbidity, pH, Alkalinity, Total hardness, Calcium, Magnesium, Iron, Chloride, Sulfate, Nitrite, Nitrate, Ammonia, Orthophosphate and Total dissolved solids were used for WQI determination. These parameters were recorded at the intakes of the WTPs in Baghdad for the period 2004 to 2011. The results from the annual average WQI analysis classified the Tigris River very poor to polluted at the north of Baghdad (Alkarkh WTP) while it was very poor to very polluted in t

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