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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
Tue Feb 05 2019
Journal Name
Journal Of The College Of Education For Women
Social Safety Nets and its role in the protection of widows (Problems and advancement options) A field study in the Social Welfare Department for Women
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Current search problem manifested and widows who community harsh to bear hardships and pains، The goals of continuing the sustainability of life and take responsibility, and especially in light of the difficult circumstances in which Iraq is going through, and the displacement of murder and terrorism, which generated huge numbers of widows and orphans Because of the loss of a breadwinner and which became women and children are the most harm to the victim and as a result of wars and armed tendencies So this research is an important and vital topic opens our horizons important for overlapping roles of women widows and their impact on the achievement and status of Iraqi women and that as long as aptly characterized and their ability to end

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Publication Date
Mon May 01 2023
Journal Name
Journal Of Engineering
Parametric Analysis of Surface Roughness and Metal Removal Rate during Electrical Discharge Machining of O1 Tool Steel
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This work studies the impact of input machining parameters of Electrical Discharge Machining (EDM) on the machining process performance. Tool steel O1 was selected as the workpiece material, copper as the electrode material, and kerosene as the dielectric medium. Experimental runs have been carried out with a Design of Experiment (DOE) technique. Twenty tests are accomplished with the current range of (18 to 24 Ampere), a pulse duration range of (150 to 200 µs), and a pulse-off time range of (25 to 75 µs). Based upon the experimental study's output results, the EDM parameter's effect (voltage of power supply, discharge current, pulse duration, and pulse pause interval) on the responses of the process represented by sur

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Publication Date
Wed Feb 05 2025
Journal Name
Journal Of Baghdad College Of Dentistry
The Effects of Different Investment Materials on Dimensional Accuracy and Surface Roughness of Thermosens Maxillary Complete Dentures
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Background: Limited data are available on the dimensional stability and surface roughness of ThermoSens, which is a material used in denture processing. This study aimed to measure the vertical teeth changes and surface roughness of ThermoSens dentures prepared using three different investment materials. Materials and methods: For the dimensional changes test, 30 complete maxillary dentures were prepared using different investment methods: group I, dental stone; group II, silicone putty; and group III, a mixture of dental stone and plaster (ratio, 1:1; n = 10 for each group). Four screws were attached to the dentures: two were attached to the buccal surface of the canine and first molar, and the other two were attached in the flange areas o

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Publication Date
Fri Aug 28 2020
Journal Name
Iraqi Journal Of Science
Hydrochemical Evaluation of Surface and Groundwater in Khan Al-Baghdadi Area, Al- Anbar Province / West of Iraq
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The hydrochemical study of the surface and groundwater in Khan AL-Baghdadi  area  included interpretation of physical, chemical and biological properties of 14 wells and 6  surface water samples collected from Euphrates River.. The study covered two periods representing dry and wet periods in October 2018 and April 2019, respectively. The surface water samples were characterized as slightly alkaline, fresh water, excessively mineralized, calcium-chloride type, and hard to very hard class. While the groundwater samples were characterized as slightly alkaline, brackish water, excessively mineralized, calcium-chloride and sodium-chloride type, and hard to very hard class. The assessment of water for irrigation purposes for bo

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Publication Date
Wed Mar 15 2023
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of adding titanium dioxide nanoparticles on anti-microbial activity and surface detail reproduction of dental alginate
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Most dental works require a diagnostic impression; alginate is contemplated as the most popular material used for this purpose. Titanium dioxide nanoparticles show evidence of antimicrobial activity in the recent era, for this purpose, this study aimed to evaluate the effect of adding Titanium dioxide nanoparticles on antimicrobial activity and surface detail reproduction of alginate impression material. Materials and methods: Titanium dioxide nanoparticles (purity = 99%, size= 20nm) was added to alginate at three different concentrations (2%, 3% and 5%). 84 samples were prepared in total. Samples were tested for antimicrobial activity using a disc diffusion test, and surface detail reproduction was done using (ISO 21563:2021). One-way A

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Publication Date
Sun Mar 02 2014
Journal Name
Baghdad Science Journal
Copolymerazaion of N-vinyl-2-pyrrolidon with Acrylic Acid and Methylmethacrylate
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Low conversion copolymerization of N-vinyl-2-pyrrolidon M.W = (111.14) VP (monomer-1) has been conducted with acrylic acid AA and methymethacrylate MMA in ethanol at 70ºC , using Benzoyl peroxide BPO as initiator . The copolymer composition has been determined by elemental analysis. The monomer reactivity ratios have been calculated by the Kelen-Tudos and Finman-Ross graphical procedures . The derived reactivity ratios (r1 , r2 ) are : (0.51 , 4.85) for (VP / AA ) systems and (0.34 , 7.58) for (VP , MMA) systems , and found the reactivity ratios of the monomer AA , MMA is mor than the monomer VP in the copolymerization of (VP / AA) and (VP /MMA) systems respectly . The reactivity ratios values were used for microstructures calculation.

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Publication Date
Tue Mar 01 2022
Journal Name
Malaysian Journal Of Medicine & Health Sciences
Detection of Iron and Ferritin in Diabetes Mellitus Type 2 Patients
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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Synthesis and Characterization of New heterocyclic Polyacrylamides from Derivatives 2-Aminobenzothiazole
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The present work involved preparation of new hetro cyclic polyacrylamides (1-9) using reaction of polyacryloyl chloride with 2-aminobenzothiazole which prepeard by thiocyanogen method in the presence of a suitable solvent and amount tri ethyl amine (Et3N) with heating. The structure confirmation of polymers were proved using FT-IR,1H-NMR,C13NMR and UV spectroscopy.Other physical properties including softening and melting points, and solubility of the polymers were also measured.

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Publication Date
Wed Aug 02 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis of 3-C-Spiro Ring Nucleoside Analogues, of Possible Biological Activity
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In this study, new derivatives of 3-C-spiro ring nucleoside analogues were synthesized. The structures of these derivatives were characterized by infrared spectroscopy,1HNMR (some of them) and elemental analysis. The nucleoside derivatives were tested for inhibition of E-coli and were all found to be active.

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Publication Date
Thu Apr 01 2021
Journal Name
Biochemical & Cellular Archives
Impacts of Starvation Stress on Biofilm Formation and expression of Virulence Genes in Mono-and Mixed-species cultures of Pseudomonas Aeruginosa and Staphylococcus aureus
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Staphylococcus aureus and Pseudomonas aeruginosa are the major globally distributed pathogens, which causes chronic and recalcitrant infections due to their capacity to produce biofilms in large part. Biofilm production represents a survival strategy in these species, allowing them to endure environmental stress by altering their gene expression to match their own survival needs. In this study, we co-cultured different clinical isolates of S. aureus and P. aeruginosa as mono- and mixed-species biofilms in a full-strength Brain Heart Infusion Broth (BHI) and in a 1000-fold diluted Brain Heart Infusion Broth (BHI/1000) using Microtiter plate assay and determination of colony-forming units. Furthermore, the effect of starvation stress on the e

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