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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 Dec 30 2024
Journal Name
Iraqi Journal Of Science
Study of Corrosion Inhibition for Some New Schiff Bases Synthesized from Quinazolinone Derivative
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In this work, new Schiff bases of quinazolinone derivatives (Q1-Q5) were synthesized from methyl anthranilate. The synthesis involved three steps. In the first step, methyl anthranilate was reacted with isothiocyanatobenzene, producing the thiourea derivative K1. The second step entailed reacting K1 with hydrazine hydrate, synthesizing 3-amino-2-(phenylamino) quinazolin-4(3H)-one (K2). The third step involved reaction of K2 with various aromatic aldehydes, yielding the Schiff bases derivatives Q1-Q5. The chemical structures of these compounds were identified by FT-IR,1H NMR and 13C NMR spectroscopy. The newly synthesized derivatives (Q1-Q5) were subjected to rigorous evaluation to assess their efficacy as corrosion inhibitors for ca

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Publication Date
Mon Apr 09 2018
Journal Name
Al-khwarizmi Engineering Journal
Study the Effect of Forming Media on the Hydroforming Process for Copper Tube
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To observe the effect of media of the internal pressure on the equivalent stress distribution in the tube, an experimental study is done by constructing a testing rig to apply the hydraulic pressure and three dies are manufactured with different bulging configurations (square, cosine, and conical). In the other part, ANSYS APDL is generated to analyze the bulging process with hydraulic and rubber (natural and industrial) media. It was found that when the media is a rubber, the stress is decreased about 9.068% in case of cosine die and 5.4439% in case of conical die and 2.8544% in case of square die. So, it can be concluded that the internal pressure in the rubber media is much better than in hydraulic media. Also, the force needed for fo

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Publication Date
Sun Aug 24 2025
Journal Name
Journal Of Physical Education
Analytical Study of Goalkeeper Positioning Using MH System for Free Kick in Soccer
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Publication Date
Sat May 08 2021
Journal Name
Social Science And Humanities Journal
The impact of accounting for material flow costs in reducing costs: Exploratory study
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Rapid and continuous developments and changes in the modern business environment in all areas of economic, environmental, social, technology and communications push economic units to search for modern methods and methodologies to produce products at low cost as well as produce products that meet the wishes of customers in terms of quality and environment to maintain their market position, and accounting for the costs of the flow of materials is one of the most prominent environmental management accounting techniques capable of providing information to help produce

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Publication Date
Wed Mar 25 2020
Journal Name
International Journal Of Drug Delivery Technology
Study of Molecular Interaction for Antibiotic Drug with Sugar Solutions at Different Temperature
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The interactions of drug amoxicillin with maltose or galactose solutions with a variation of temperature have been discussed by taking in the volumetric and viscometric procedures. Physical properties [densities (ρ) and viscosities (η)] of amoxicillin (AMOX) aqueous solutions and aqueous solutions of two type saccharides (maltose and galactose 0.05m) have been measured at T = (298.15, 303.15 and 308.15) K under atmospheric pressure. The apparent molar volume (ϕv cm3mole-1) has been evaluated from density data and fitted to a Redlich-Mayer equation. The empirical parameters of the Mayer-Redlich equation and apparent molar volume at infinite dilution ذv were explicated in terms of interactions from type solute-solvent and solute

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Publication Date
Sun Nov 03 2002
Journal Name
University Of Baghdad
Parametric Study Of The Optimum Wing - Canard Configuration For The Swept Forward Fighter
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The aerodynamic characteristics of the forward swept wing aircraft have been studied theoretically and an experimentally investigation for the wake field generated by this configuration have been carried out. Low order panel method with the Dirichlet boundary condition have been used to solve the case of the steady, inviscid and compressible flow. Two different panel method techniques have been employed: the source-doublet and the doublet method. The thickness for the various components was considered in the study. Prandtl-Glauert similarity rule has been used to account for the compressibility effects. Experimentally, a model was manufactured from wood with body length (290mm) and main wing span was (204mm). The primary objective of th

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Publication Date
Fri Nov 03 2023
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
The Effectiveness of Autogenous Dentin Graft as a Biomaterial in Optimizing the Esthetic Outcomes of Immediate Dental Implants: A Prospective Clinical Study
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Background: Immediate implant placement in the maxillary anterior region was challenging, especially with the jumping gap and limited primary implant stability. Objective: To assess the autogenous dentin graft biomaterial's ability to improve the esthetic outcomes of an immediately inserted implant. Methods: Twenty patients with non-restorable retained roots in the maxillary non-molar region surrounded by natural sound teeth were included in this study after a complete clinical and radiological examination, including patient health and clinical fitness for the immediate dental implant procedure. A single dental implant was inserted for each patient, and the resulting jump distance was filled with the mineralized dentin graft and co

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Publication Date
Sat Oct 01 2022
Journal Name
Al–bahith Al–a'alami
MEDIA AND CUSTOMERS: (An analytical study of the opinions and attitudes of a sample of industrialists in the role of media in directing consumers to national industries)
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The talk about the relationship between the media and industrialists can be the core of a bigger and deeper subject which is the role of these means in increasing sales : First, increasing the customer’s awareness of the importance of goods and the result of the promotion of products. Secondly, increasing investments which do require continuous studies and deep research in order to understand the constantly changing market conditions, and the public’s taste. In this research, we try to find out how industrialists see the role of media in the promotion of products in Iraq today, and how it develops in the future.

There was a reluctance of the industrialists to advertise in the local media, also industrialists see the role of t

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Publication Date
Sat Jul 01 2023
Journal Name
Journal Of Engineering
The Potential of Recycling Used Engine Oil for Biogas Generation by Co-Digestion with Animals’ Manure: Experimental and Kinetic Study
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This study investigates the potential of biogas recovery from used engine oil (UEO) by co-digestion with animals’ manure, including cow dung (CD), poultry manure (PM), and cattle manure (CM). The experimental work was carried out in anaerobic biodigesters at mesophilic conditions (37°C). Two groups of biodigesters were prepared. Each group consisted of 4 digesters. UEO was the main component in the first group of biodigesters with and without inoculum, whereby a mix of UEO and petroleum refinery oily sludge (ROS) was the component in the second group of biodigesters. The results revealed that for UEO-based biodigesters, maximum biogas production was 0.98, 1.23, 1.93, and 0 ml/g VS from UEO±CD, UEO±CM, UEO±PM, and U

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Publication Date
Fri Jan 01 2021
Journal Name
Aip Conference Proceedings
The study of water quality changes using GIS and remote sensing for Tigris River through Salah Al-Din province, Iraq
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The most significant water supply, which is the basis of agriculture, industry and human and wildlife needs, is the river. In order to determine its suitability for drinking purposes, this study aims to measure the Water Quality Index (WQI) of the Tigris River in the Salah Al-Din Province (center of Tikrit), north of Baghdad. For ten (9) physio-chemical parameters, namely turbidity, total suspended sediments, PH, electrical conductivity, total dissolved solids, alkalinity, chloride, nitrogen as nitrate, sulphate, and then transported for examination to the laboratory, water samples were collected from 13 locations along the Tigris river. Using the weighted arithmetic index method, the WQI was measured and found to be 105,87 in up-stream, wh

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