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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
Thu Jan 23 2014
Journal Name
Chemistry And Materials Research
Synthetic, Spectroscopic And Antibacterial Studies Of Fe(II),Co(II),Ni(II),Cu(II),Zn(II),Cd(II)and Hg (II),Mixed Ligand Complexes Of Saccharin And Amoxicillin(antibiotics)
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Mixed ligand complexes of bivalent metal ions, viz; M= Fe(II),Co(II),Ni(II),Cu(II), Zn(II), Cd (II), and Hg(II) of the composition Na2[M (Amox)(Sac)3] in 1:1:3 molar ratio, (where Amox = Amoxicillin tryhydrate (C16H19N3O5S.H2O) and Sac = Saccharine(C7H5NO3S) have been synthesized and characterized by repeated melting point determination, Solubility, Molar conductivity, determination the percentage of the metal in the complexes by flame(AAS), FT-IR, magnetic susceptibility measurements and electronic spectral data. The ligands and their metal complexes have been screened for their biological activity against selected microbial strains (gram +ve) and (gram -ve).

Publication Date
Wed Jan 10 2018
Journal Name
Al–bahith Al–a'alami
Using of digital media and its effect on constructing the value system of Iraqi society (Field study on a sample of the audience for the city of Baghdad model)
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With the great development in the field of the Internet, the talk about the new media and its implications began, And its interactive services have made the future of media material sometimes participating in it and manufacturing it at other times,
the public is seeking information and choosing the appropriate ones, as well as exchanging messages with the sender after what the role of the receiver is just receiving information only.
This study aims to demonstrate the effects of using digital media in various forms and types to construct the value system of Iraqi society through the identification of the following aims:
Identify the most popular digital media for the Iraqi public in their daily lives on the Internet.
Identify

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Publication Date
Tue Jun 01 2021
Journal Name
International Medical Journal
Surface analysis of the PEKK coating on the cp ti implant using laser technique
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Objective: Evaluation of the poly ether keton keton polymer (PEKK) coating material on the commercial pure titanium disks (CP Ti) with or without laser surface structuring. Design: In vitro experimental study of PEKK polymer coated material on the CP Ti disks with or without laser surface structuring. Materials and methods: coating the surface of the commercial pure titanium (CP Ti) disks with PEKK polymer was performed via using frictional mode CO2 laser, then the samples disks analyzed by using FESEM. Results: the FESEM reveal good adherence and distribution of the PEKK coated material over the CP Ti substrate by using the frictional mode CO2 laser at 2 watt and 6 ms pulse duration. Conclusion: the frictional mode CO2 laser considered an

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Scopus
Publication Date
Thu Feb 25 2021
Journal Name
Iraqi Journal Of Agricultural Sciences
OPTIMIZATION OF LEVOFLOXACIN REMOVAL FROM AQUEOUS SOLUTION USING ELECTROCOAGULATION PROCESS BY RESPONSE SURFACE METHODOLOGY
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This study was aimed to investigate the response surface methodology (RSM) to evaluate the effects of various experimental conditions on the removal of levofloxacin (LVX) from the aqueous solution by means of electrocoagulation (EC) technique with stainless steel electrodes. The EC process was achieved successfully with the efficiency of LVX removal of 90%. The results obtained from the regression analysis, showed that the data of experiential are better fitted to the polynomial model of second-order with the predicted correlation coefficient (pred. R2) of 0.723, adjusted correlation coefficient (Adj. R2) of 0.907 and correlation coefficient values (R2) of 0.952. This shows that the predicted models and experimental values are in go

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Publication Date
Sat Dec 01 2018
Journal Name
Al-khwarizmi Engineering Journal
Analysis the Surface Morphology of the Porous Media by using Atomic Force Microscope technique
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An atomic force microscope (AFM) technique is utilized to investigate the polystyrene (PS) impact upon the morphological properties of the outer as well as inner surface of poly vinyl chloride (PVC) porous fibers. Noticeable a new shape of the nodules at the outer and inner surfaces, namely "Crater nodules", has been observed. The fibers surface images have seen to be regular nodular texture at the skin of the inner and outer surfaces at low PS content. At PS content of 6 wt.%, the nodules structure was varied from Crater shape to stripe. While with increasing of PS content, the pore density reduces as a result of increasing the size of the pore at the fiber surface. Moreover, the test of 3D-AFM images shows that the roughness of both su

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Publication Date
Sun Dec 03 2017
Journal Name
Sci. Int.(lahore)
IMPROVING NO2 SENSITIVITY OF POROUS SILICON BY FUNCTIONALIZATION ITS SURFACE WITH COPPER AS CATALYST
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In this work, porous silicon gas sensor hs been fabricated on n-type crystalline silicon (c-Si) wafers of (100) orientation denoted by n-PS using electrochemical etching (ECE) process at etching time 10 min and etching current density 40 mA/cm2. Deposition of the catalyst (Cu) is done by immersing porous silicon (PS) layer in solution consists of 3ml from (Cu) chloride with 4ml (HF) and 12ml (ethanol) and 1 ml (H2O2). The structural, morphological and gas sensing behavior of porous silicon has been studied. The formation of nanostructured silicon is confirmed by using X-ray diffraction (XRD) measurement as well as it shows the formation of an oxide silicon layer due to chemical reaction. Atomic force microscope for PS illustrates that the p

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Publication Date
Sun Feb 03 2019
Journal Name
Iraqi Journal Of Physics
Assessment of radiological risk in the area around surface disposal at Al -Tuwaitha site
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The gamma dose rates and specific activity of 137Cs, 60Co and 40K in
samples of soil taken from places near the landfill radiation at Al-
Tuwaitha site were measured using a portable NaI(Tl) detector. The
results of gamma dose rates in samples were ranged from 52.6
nGy.h-1 to 131nGy.h-1. Then the specific activity of 137Cs, 60Co and
40K in soil were determined using high pure germanium (HPGe)
detector. The specific activities were varied from 1.9 to 115500 Bq.
kg-1 for 137Cs, from 6.37 to 616.5 Bq. kg-1 for 60Co, and from 3 to
839.5 Bq. kg-1 for 40K. The corresponding health risk for the annual
effective dose equivalent varied from 1.85×10-14 to 15.7mSv/y. The
results were compared with various internationa

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Publication Date
Sat Dec 31 2022
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
PREPARATION AND STUDY OF THE PHYSICAL PROPERTIES OF SOME COMPLEXES WITH SCHIFF BASE LIGAND FOR CEFDINIR DERIVATIVE : PREPARATION AND STUDY OF THE PHYSICAL PROPERTIES OF SOME COMPLEXES WITH SCHIFF BASE LIGAND FOR CEFDINIR DERIVATIVE
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ABSTRACT

Metal (II) complexes of Co, Ni, Cu and Zn with cefdinir C14H13N5O5S2 derivative (L) were synthesized and identification by elemental analysis CHNS Uv-Vis, FTIR, TGA, metal analysis AA, magnetic susceptibility and conduct metric measurement. by analysis the ligand behaves as a bidentate. For the cobalt complex, Tetrahedral geometry shape was suggested, while other complexes that have nickel, copper and zinc ions were proposed as octahedral geometry shape. The experimental method was studied for prevention of corrosion carbon steel in 3.5% NaCl by using a novel Cefdinir derivations drugs. The results showed that metal complex was a strong corro

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Publication Date
Sun Feb 10 2019
Journal Name
Journal Of The College Of Education For Women
Development and Implementation a Programmable Model for Evaluation Pumping Technique
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This work represents development and implementation a programmable model for evaluating pumping technique and spectroscopic properties of solid state laser, as well as designing and constructing a suitable software program to simulate this techniques . A study of a new approach for Diode Pumped Solid State Laser systems (DPSSL), to build the optimum path technology and to manufacture a new solid state laser gain medium. From this model the threshold input power, output power optimum transmission, slop efficiency and available power were predicted. different systems configuration of diode pumped solid state laser for side pumping, end pump method using different shape type (rod,slab,disk) three main parameters are (energy transfer efficie

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Publication Date
Mon Jul 01 2019
Journal Name
2019 International Joint Conference On Neural Networks (ijcnn)
A Fast Feature Extraction Algorithm for Image and Video Processing
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