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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
Fri Jun 28 2024
Journal Name
Curr Pharm Des
Synthesis, Characterization, and Antimicrobial Evaluation of Schiff base-mixed Ligand Complexes with Divalent Metal Ions Derived from Amoxicillin and Vanillin/Nicotinamide
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Publication Date
Tue Sep 11 2018
Journal Name
Iraqi Journal Of Physics
Measurements of radon gas concentration in surface soil in Baghdad city
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In the present work, radon gas concentrations in different surface soil samples in Baghdad governorate were measured using RAD-7 detector. The results have been shown that, the Radon gas concentrations ranged between (41.67±1.78Bq/m3), to (185.67±4.22Bq/m3), a map showing the distribution of the concentration of radon in selected areas was defined to identify areas with high pollution level. The reason for the high concentration of radon is that these surface soil samples are taken from agricultural areas. It is also known that fertilizers contain uranium levels as well as areas bombed in wars in the country. It is worth noting that all radon concentrations in Baghdad governorate are below the recommended minimum of 200-300Bq/m3) (Inte

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Publication Date
Sun Jan 30 2022
Journal Name
Iraqi Journal Of Science
Application of Mathematical 3D Surface Using Bi-cubic B-Spline Models
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This paper describes a modified mathematical method that used for controlling and generating three dimensional surfaces based on different axes (X, Y, and Z) and free axis. The main aim of the proposed method is to allow the designer to change the shape of the surface to the desired one without changing the original data points which is presented in the earlier version of this paper under title "3D Surface Reconstruction of Mathematical Modelling Used for Controlling the Generation of Different Bi-cubic B-Spline in Matrix Form without Changing the Control Points". The proposed method has been done by changing the t and s, parameters value that are assigned secretly by the designer. Therefore, in case off the control points have been disc

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Publication Date
Wed Feb 05 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Surface area measurements of upper dental cast with different final impressionss
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Background : surface area anatomy is a proportional point to the retention of complete denture, in past there was no quantitative method to evaluate the surface area, nowadays the size and shape of maxillary arch is measured by different electronically and mathematical devices. A study was therefore, undertaken to measure surface area of upper dental cast that was taken by different final impressions. Materials and methods: twenty patients were examined. All of them had a healthy palate with no singe of injury, trauma, or deformity. Casts were taken by three different final impressions; zinc oxide, additional silicon, and poly ether. And two different devices were used; the computerized one and the Aluminum foil measure. Age, se

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Publication Date
Fri Jan 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Preparation of Polyester/ Micro Eggshell Fillers Composite as Natural Surface Coating
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    To fabricate an inexpensive surface coating with excellent mechanical properties with good water resistance and thermal diffusion, white eggshell fibers with particle size (~1micrometer) has been added by different weight percentages (1,2,3,4,5,6,7 and 8 %) to Unsaturated Polyester.

The weight ratio (4%) of eggshell powder is a good ratio to be added to polyester to improve its mechanical properties, such as hardness, impact strength, and wear resistance. The hardness was improved by (3.75%); impact strength has the same value as polyester, flexural strength by (8.43%) and high improvement in wear resistance (74.4%), as well as to get further improvements in mechanical properties of polyester, the eggshell powder was added

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Publication Date
Mon Jun 01 2020
Journal Name
Journal Of The College Of Languages (jcl)
analyzethe Surface Structure of Persian Language: تجزيه ى روساختى جمله فارسى
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  The sentence is one building unit in a music that has a full  meaning which in the end takes a long silence .The sentence bases made the sentences with  intransitive verb ( non connection ) and the sentences are   made with general verb (connection ) .The sentence parts :Verbal sentence –supportive sentence , sentence without a verb .

The method of divide the sentence into these syntax  units ( face division ) or (analysis and to each of the syntax units resulted from dividing the sentence to sections made to the end the characterizes the  smaller syntax units ,the words .The method of analyze the surface structure of Persian language sentence  is exchange method.   &nbsp

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Publication Date
Sat Jul 22 2023
Journal Name
Journal Of Engineering
Removal of Boron from Simulated Iraqi Surface Water by Electrocoagulation Method
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The removal of boron from aqueous solution was carried out by electrocoagulation (EC) using magnesium electrodes as anode and stainless steel electrodes as cathode. Several operating parameters on the removal efficiency of boron were investigated, such as initial pH, current density, initial boron ion concentration, NaCl concentration, spacing between electrodes, electrode material, and presence of carbonate concentration. The optimum removal efficiency of 91. 5 % was achieved at a current density of 3 mA/cm² and  pH = 7 using (Mg/St. St. ) electrodes, within 45 min of operating time. The concentration of NaCl was o. 1 g/l with a 0.5cm spacing between the electrodes. First and second order rate equation were applied to study adsorp

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Publication Date
Wed Jan 25 2023
Journal Name
International Journal Of Biomaterials
Surface Characterization of Stainless Steel 316L Coated with Various Nanoparticle Types
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Background. Material tribology has widely expanded in scope and depth and is extended from the mechanical field to the biomedical field. The present study aimed to characterize the nanocoating of highly pure (99.9%) niobium (Nb), tantalum (Ta), and vanadium (V) deposited on 316L stainless steel (SS) substrates which considered the most widely used alloys in the manufacturing of SS orthodontic components. To date, the coating of SS orthodontic archwires with Nb, Ta, and V using a plasma sputtering method has never been reported. Nanodeposition was performed using a DC plasma sputtering system with three different sputtering times (1, 2, and 3 hours). Results. Structural and elemental analyses were conducted on the deposited coating

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Publication Date
Wed Dec 01 2021
Journal Name
Iraqi Journal Of Physics
Effect of Silver Nanoparticles on Fluorescence Intensity of Fluoreseina Dye Mixed in One Solution
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Metal enhanced fluorescence (MEF) is an unequaled phenomenon of metal nanoparticle surface plasmons, when light interacts with the metal nanostructures (silver nanoparticles) which result electromagnetic fields to promote the sensitivity of fluorescence. This work endeavor to study the influence of silver nanoparticles on fluorescence intensity of Fluoreseina dye by employment mixture solution with different mixing ratio. Silver nanoparticles had been manufactured by the chemical reduction method so that Ag NP layer coating had been done by hot rotation liquid method. The optical properties of the prepared samples (mixture solution of Fluoreseina dye solutions and colloidal solution with 5 minutes prepared of Ag NPs) tested by using UV-V

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Publication Date
Sun Sep 06 2009
Journal Name
Baghdad Science Journal
Extension of the Chebyshev Method of Quassi-Linear Parabolic P.D.E.S With Mixed Boundary Conditions
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The researcher [1-10] proposed a method for computing the numerical solution to quasi-linear parabolic p.d.e.s using a Chebyshev method. The purpose of this paper is to extend the method to problems with mixed boundary conditions. An error analysis for the linear problem is given and a global element Chebyshev method is described. A comparison of various chebyshev methods is made by applying them to two-point eigenproblems. It is shown by analysis and numerical examples that the approach used to derive the generalized Chebyshev method is comparable, in terms of the accuracy obtained, with existing Chebyshev methods.

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