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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 Nov 30 2023
Journal Name
Iraqi Geological Journal
A Review on Pressure Transient Analysis in Multilayer Reservoir: South Iraq Case Study
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Multilayer reservoirs are currently modeled as a single zone system by averaging the reservoir parameters associated with each reservoir zone. However, this type of modeling is rarely accurate because a single zone system does not account for the fact that each zone's pressure decreases independently. Pressure drop for each zone has an effect on the total output and would result in inter-flow and the premature depletion of one of the zones. Understanding reservoir performance requires a precise estimation of each layer's permeability and skin factor. The Multilayer Transient Analysis is a well-testing technique designed to determine formation properties in more than one layer, and its effectiveness over the past two decades has been

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Publication Date
Fri Nov 01 2024
Journal Name
Egyptian Journal Of Aquatic Biology And Fisheries
Heavy Metals Levels in the Al-Shamiyah River: A Lotic Ecosystem Case Study
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Monitoring lotic ecosystems is vital for addressing sustainability issues. The Al-Shamiyah River is the primary source of water for various daily activities in the Al-Shamiyah district. This study assessed the pollution levels of the river by measuring the concentration and distribution of heavy metals—specifically chromium, cadmium, manganese, copper, zinc, and lead—in both the river's water and sediments. The concentrations of heavy metals in the water ranged from 0.05 to 1.44µg/ L for copper (Cu), 1.57 to 7.25µg/ L for manganese (Mn), 0 to 1.7µg/ L for cadmium (Cd), 0.02 to 1.33µg/ L for lead (Pb), 0.08 to 2.74µg/ L for zinc (Zn), and 0.44 to 1.84µg/ L for chromium (Cr). In the particulate phase, the concentrations ranged from

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Publication Date
Sun May 23 2021
Journal Name
Egyptian Journal Of Chemistry
Thermodynamic study of adsorption of a mixture of Nolvadex and nanoparticle ferric oxide that prepared on the surface of activated charcoal
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Publication Date
Tue Aug 15 2023
Journal Name
Journal Of Current Researches On Social Sciences
An Examination of Discourse Investigation of Fallacies in Religious Texts: Islam as a Case Study
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BN RASHİD, 2023

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Publication Date
Tue Dec 01 2020
Journal Name
Journal Of Engineering
A Case Study of Bus Line Passenger Volumes of Bakrajo Bus Lines in Sulaimani City
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Transit agencies constantly need information about system operations and passengers to support their regular scheduling and operation planning processes. The lack of these processes and cultural motivations to use public transportations contributes enormously to the reliance on the private cars rather than public transportation, resulting in traffic congestions. The traffic congestions occur mainly during peak hours and the accidents happening as a result of road accidents and construction works.  This study investigates the effects of weekday and weekend travel variability on peak hours of the passenger flow distribution on bus lines, which can effectively reflect the degree of traffic congestion. A study of passen

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Publication Date
Fri May 01 2026
Journal Name
Journal Of Engineering
Hydraulic Implications of Canal Lining Types: A Case Study of the Bani Hassan Irrigation System
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The Canal lining is usually used to decrease seepage loss and raise water transport efficiency. Traditional unlined irrigation canals often suffer from significant water loss due to leakage and low water levels, negatively impacting hydraulic performance and irrigation efficiency. Despite the widespread use of irrigation canal lining, there have been few studies to evaluate the effect of different lining types in controlling seepage under varying conditions. This paper focuses on assessing the effect of two different types of concrete lining and concrete quilt on improving the hydraulic performance of the Bani Hassan irrigation canal. A one-dimensional steady-state hydraulic model was created using HEC-RAS version 6.6 software to si

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Publication Date
Sat Jan 01 2022
Journal Name
Lecture Notes In Civil Engineering
Evaluation the Level of Service of Signalized Intersection: Al-Amreia Intersection as a Case Study
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Abstract<p>One of the main element in the network is the intersection which consider as the critical points because there are many conflict in this element. The capability and quality of operation of an intersection was assessed to provide a better understanding of the network's traffic efficiency. In Baghdad city, the capital of/Iraq the majority of the intersections are operated under the congestion status and with level of service F, therefore theses intersection are consider as high spot point of delay in the network of Baghdad city. In this study we selected Al-Ameria signalized intersection as a case study to represent the delay problem in the intersections in Baghdad. The intersection is located in the w</p> ... Show More
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Publication Date
Mon Jan 01 2018
Journal Name
Materials Research Bulletin
Understanding the impacts of Al+3-substitutions on the enhancement of magnetic, dielectric and electrical behaviors of ceramic processed nickel-zinc mixed ferrites: FTIR assisted studies
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Publication Date
Sun Mar 06 2011
Journal Name
Baghdad Science Journal
The Calculation of the partical distribution function g(r12,r1) for Carbon Ion cases (C+2,C+3,C+4) in the position space
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The aim of this work is study the partical distribution function g(r12,r1) for Carbon ion cases (C+2,C+3,C+4) in the position space using Hartree-Fock's Wave function, and the partitioning technique for each shell which is represented by Carbon Ions [C+2 (1s22s2)], [C+3 (1s22s)] and [C+4 (1s2)]. A comparision has been made among the three Carbon ions for each shell. A computer programs (MATHCAD ver. 2001i) has been used texcute the results.

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Publication Date
Sun Aug 31 2014
Journal Name
Arabian Journal Of Geosciences
Petroleum system modeling and risk assessments of Ad’daimah oil field: a case study from Mesan Governorate, south Iraq
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