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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
Sun Jan 01 2012
Journal Name
European Journal Of Experimental Biology
A comparative study on cytotoxicity and apoptotic activity of pyocyanin produced by wild type and mutant strains of Pseudomonas aeruginosa
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Nutrient agar medium with various concentrations of cefotaxime was used for isolation spontaneous mutants from wild type strain of P.aeruginosa PHA-1. Eighty-two mutants were successfully isolated with the viable count 52×107 , these mutants were confirmed as spontaneous not physiological adaption mutants by reculture on the same medium. Then, wild type PHA-1 and mutants were examined for production pyocyanin; a blue greenish pigment was clearly noticed on King A medium. Remarkably the mutant strain named S300-8 was distinguished in productivity in comparison with wild type strain PHA-1; the amount of pigment was 56.0667mg/l and 74.53mg/l respectively. In addition, pyocyanin produced by mutant strain S300-8 revealed a potent efficacy again

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Antimicrobial activity Study Via some new Schiff bases for Trimethoprim
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This search reports the synthesis of some new series of Schiff base compounds for trimetheprim derivatives which known high been known as a medicinal effectiveness. Trimetheprim was condensed with several substituted aldehydes compounds.(4-dimethyl amine benzaldehyde , propanal , salicaldehyde, 2.4 dimethoxy benzaldehyde and 4- methyl benzaldehyde) to obtain Schiff base products(1a-5a) and several substituted ketones compound (4-aminoacetophenone,4-chloroacetophenone, isobutyleketone, acetylacetone and acetophenone) to obtain Schiff base products(6b-10b) in ethanol in the presence of concentrated sulphuric acid as a catalyst to yield the Schiff base. The structure of synthesized compounds has been established on the basis of their Chemical

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Publication Date
Wed Aug 15 2018
Journal Name
Al-khwarizmi Engineering Journal
Study the Dissociation Enthalpies for R134a Clathrate Hydrate in Binary and Ternary Systems
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In the present work the clathrate hydrate dissociation enthalpies of refrigerant R134a+ water system, and R134a + water + salt system were determined. The heat of dissociation of three types of aqueous salts solutions of NaCl, KBr and NaF at three concentrations (0.09, 0.17and 0.26) mol·kg−1 for each salt type, were enthalpy measured. The Clapeyron equation was used tocalculate heat of dissociation of experimental data for binary and ternary system.In order to find the effect of compressibility factor on heat dissociation enthalpy, the study was conducted by using equation of state proposed by Peng and Robinson Stryjek-Vera (PRSV). The obtained results of dissociation enthalpy for binary system were (143.8) kJ.mol-1

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Publication Date
Mon Mar 07 2022
Journal Name
Journal Of Educational And Psychological Researches
Reflective Mercifulness and its Implications for Social Cohesion / field study in Baghdad Governorate
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Mercifulness is a trait of civilization, humanity, and a moral value in society, because it has an impact on social life and its role in spreading interdependence, joint liability, and solidarity among people. Mercifulness means spreading mercy, synergy, sympathy, and cooperation. Generally, a society that enjoys strong ties tends to have a kind of stability and development, as well as, is able to face the economic, political, and security crises. Conversely, a weak society leads to weak social cohesion and weak community infrastructure that is more vulnerable to social, economic, and political instability. Thus, this is the aim of the research that has used a social survey method applied to a sample of respondents who have reached (300)

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Publication Date
Sat Oct 01 2016
Journal Name
2016 6th International Conference On Information Communication And Management (icicm)
Enhancing case-based reasoning retrieval using classification based on associations
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Publication Date
Fri May 01 2020
Journal Name
Journal Of Oral And Maxillofacial Surgery, Medicine, And Pathology
Multiple endocrine neoplasia type 2B: Maxillofacial finding in one case
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Publication Date
Tue Sep 17 2013
Journal Name
International Journal Of Engineering And Innovative Technology (ijeit)
Study of Optical Properties (Linear and Nonlinear) and Structures for CdS Thin Film Preparation in Spray Pyrolysis Technique
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Publication Date
Tue Jun 01 2021
Journal Name
Iraqi Journal Of Physics
Study of the Static and Dynamic Nuclear Properties and Form Factors for Some Magnesium Isotopes 29-34 Mg
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Nuclear structure of 29-34Mg isotopes toward neutron dripline have been investigated using shell model with Skyrme-Hartree–Fock calculations. In particular nuclear densities for proton, neutron, mass and charge densities with their corresponding rms radii, neutron skin thicknesses and inelastic electron scattering form factors are calculated for positive low-lying states. The deduced results are discussed for the transverse form factor and compared with the available experimental data. It has been confirmed that the combining shell model with Hartree-Fock mean field method with Skyrme interaction can accommodate very well the nuclear excitation properties and can reach a highly descriptive and predictive power when investiga

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Publication Date
Thu May 24 2018
Journal Name
Aip Conference Proceedings
The study effect of weight fraction on thermal and electrical conductivity for unsaturated polyester composite alone and hybrid
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In this research prepared two composite materials , the first prepared from unsaturated polyester resin (UP) , which is a matrix , and aluminum oxide (Al2O3) , and the second prepared from unsaturated polyester resin and aluminum oxide and copper oxide (CuO) , the two composites materials (Alone and Hybrid) of percentage weight (5,10,15)% . All samples were prepared by hand layup process, and study the electrical and thermal conductivity. The results showed decrease electrical conductivity from (10 - 2.39) ×10-15 for (Up+ Al2O3) and from (10 - 2.06)×10-15 for (Up+ Al2O3+ CuO) .But increase thermal conductivity from( 0.17 - 0.505) for (Up+ Al2O3) and from (0.17 - 0.489) for (Up+ Al2O3+ CuO).

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Publication Date
Wed Feb 05 2003
Journal Name
. Sc. Conf. Of The College 5th Of Eng. Univ. Of Baghdad 2003
COMPUTATIONAL AND EXPERIMENTAL INVESTIGATION OF THE AERODYNAMIC CHARACTERISTICS FOR A FORWARD SWEPT WING AIRCRAFT
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The aerodynamic characteristics of the forward swept wing aircraft have been studied theoretically and experimentally. Low order panel method with the Dirichlet boundary condition have been used to solve the case of the steady, inviscid and compressible flow. Experimentally, a model was manufactured from wood to carry out the tests. The primary objective of the experimental work was the measurements of the wake dimensions and orientation, velocity defect along the wake and the wake thickness. A blower type low speed (open jet) wind tunnel was used in the experimental work. The mean velocity at the test section was (9.3 m/s) and the Reynolds number based on the mean aerodynamic chord and the mean velocity was (0.46x105). The measurements sho

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