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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
Mon Oct 01 2018
Journal Name
2018 International Conference On Advanced Science And Engineering (icoase)
Determination of the Influence Forces Affecting the Surface Layers of the Rotating Magnetic Neutron Stars
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Publication Date
Mon Jun 22 2020
Journal Name
Baghdad Science Journal
Studying the Effect of Magnesium Oxide Nanoparticles Prepared on the Surface of Poly Methyl Methacrylate
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          In this paper, magnesium oxide nanoparticles (MgO NPS) have been prepared and characterized and its concentration effect has been studied on polymers surface (MgO NPS). The results showed that the degradation of poly methyl methacrylate increased when using such metal oxide. The results also showed that the metal oxide increased the degradation of poly methyl methacrylate. X-ray diffraction, scanning electron microscopy, atomic force microscopy were used to study the morphological characteristics and size of nano MgO particles analysis.  Films were prepared by mixing the different masses of MgO NPS (0.025, 0.05, 0.1, 0.2 and 0.4) % with a polymer solution ratio (W/V) 7 %. Photo-

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Publication Date
Wed Aug 24 2022
Journal Name
European Journal Of Research Development And Sustainability
MONKEYPOX A NEW PANDEMIC DISEASE: IMPLICATIONS FOR CLINICAL PRACTICE AND PUBLIC HEALTH EDUCATION. A REVIEW
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Publication Date
Fri Sep 30 2022
Journal Name
Industrial Engineering & Management Systems
Optimizing the Complex Systems Reliability Using Mixed Strategy in Ultra-fast Gas Turbine Protection System
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Publication Date
Sun Mar 01 2015
Journal Name
Baghdad Science Journal
Preparation and Spectral Characterization of New Azo Imidazole Ligand 2-[(2`-Cyano Phenyl) Azo]-4,5-Diphenyl Imidazole and its Complexes with Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg (II) Ions
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The preparation and spectral characterization of complexes for Co(II), Ni(II), Cu(II), Cd(II), Zn(II) and Hg(II) ions with new organic heterocyclic azo imidazole dye as ligand 2-[(2`-cyano phenyl) azo ]-4,5-diphenyl imidazole ) (2-CyBAI) were prepared by reacting a dizonium salt solution of 2-cyano aniline with 4,5-diphenyl imidazole in alkaline ethanolic solution .These complexes were characterized spectroscopically by infrared and electronic spectra along with elemental analysis‚ molar conductance and magnetic susceptibility measurements. The data show that the ligand behaves a bidantate and coordinates to the metal ion via nitrogen atom of azo and with imidazole N3 atom. Octahedral environment is suggested for all metal complex

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Publication Date
Thu Feb 01 2018
Journal Name
Journal Of Us-china Public Administration
Victims of Terrorism between Compensation and Loss of Rights: A Comparative Study between Iraqi Law and French Law
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The problem of the damage caused by terrorist acts has raised many difficulties in many countries, including Iraq, which requires the existence of a law that sets out sufficient rules for compensating the victims of terrorist acts, in order to compensate them for the harm they have not suffered. It may be difficult or impossible for them to identify causing damage, and therefore unable to obtain compensation by applying the traditional rules of liability that require proof of fault and identify the culprit. The security funds come as an appropriate alternative that pays compensation in such cases for victims to reparation for the damage they suffered. Therefore, this problem remains one of the most problems that Iraq suffers from it, which

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Publication Date
Mon Dec 30 2019
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
A Comparative Study of Pressure Losses and Hole Cleaning Efficiency of Water and Polymer solutions in Horizontal Wells
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The main objective of this study is to experimentally investigate the effect of the CMC polymeric drag reducer on the pressure drop occurred along the annulus of the wellbore in drilling operation and investigate the optimum polymer concentration that give the minimum pressure drop. A flow loop was designed for this purpose consist from 14 m long with transparent test section and differential pressure transmitter that allows to sense and measure the pressure losses along the test section. The results from the experimental work show that increasing in polymer concentration help to reduce the pressure drop in annulus and the optimum polymer concentration with the maximum drag reducing is 0.8 kg/m3. Also increasing in flow rate a

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Publication Date
Thu Jan 01 2015
Journal Name
Chemistry And Materials Research
Synthesis, Physico-Chemical and Antimicrobial Activities Co(II),Ni (II) ,Cu(II), Zn(II),Cd(II) and Hg(II) Mixed- Ligand Complexes of L- Alanine and Trimethoprim Antibiotic
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The Co (II), Ni (II) ,Cu(II), Zn(II) ,Cd(II) and Hg(II) complexes of mixed of amino acid (L-Alanine ) and Trimethoprim antibiotic were synthesized. The complexes were characterized using melting point, conductivity measurement and determination the percentage of the metal in the complexes by flame (AAS). Magnetic susceptibility, Spectroscopic Method [FTIR and UV-Vis]. The general formula have been given for the prepared mixed ligand complexes [M(Ala)2(TMP)(H2O)] where L- alanine (abbreviated as (Ala ) = (C5H9NO2) deprotonated primary ligand, L- Alanine ion .= (C5H8NO2 -) Trimethoprim (abbreviated as (TMP ) = C10H11N3O3S M(II) = Co (II),Ni(II) ,Cu(II), Zn(II) ,Cd(II) and Hg(II). The results showed that the deprotonated L- Alanine by KOH (Ala

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Publication Date
Mon Jun 01 2020
Journal Name
Journal Of The College Of Languages (jcl)
Interlanguage Pragmatics of Non-Institutional Criticism: A Study of Native and Non-Native Speakers of English
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Criticism is inherently impolite and a face-threatening act generally leading to conflicts among interlocutors. It is equally challenging for both native and non-native speakers, and needs pre-planning before performing it. The current research examines the production of non-institutional criticism by Iraqi EFL university learners and American native speakers. More specifically, it explores to what extent Iraqi EFL learners and American native speakers vary in (i) performing criticism, (ii) mitigating criticism, and (iii) their pragmatic choices according to the contextual variables of power and distance. To collect data, a discourse-completion task was used to elicit written data from 20 Iraqi EFL learners and 20 American native speaker

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Publication Date
Mon Oct 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Evaluate the implementation of the investment plan projects A study on the field of the plan projects for the period 2013-2016
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The main problem of this research is the delay of implementation of the investment plan projects for the period (2013-2016) and the weakness of the staff ability in the ministries and they don’t have the sufficient experience to carry out the implementation process.

Therefore, the research aims to evaluate the implementation of programs and projects of the investment plan in a manner consistent with the objectives set for them without any wasteful of efforts, time and money. And then identify the problems and obstacles to determine the deviations of the implementation of the specific for each sector according to the criteria of evaluation and the form of cost, quality, time and implementation.<

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