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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
Tue May 31 2022
Journal Name
International Journal Of Research In Social Sciences & Humanities
A Critical Discourse Analysis Study of Silence in Selected Texts of Virginia Woolf
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BN Rashid, Social Sciences, 2022

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Publication Date
Thu Jun 29 2017
Journal Name
College Of Islamic Sciences
Qur'anic contextual integration of the end of heaven: (a study in scientific interpretation)
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In The Name of Allah Most Gracious Most Merciful

This is a study dedicated to explaining the conditions of the end of heaven, stage by stage; And to draw the final picture of it, through the facts of the Qur’an, and to make the contextual integration of the verses of the end of heaven, and their arrangement in an intentional arrangement, a path that guides us to knowing the integrated picture of it on the Day of Resurrection, according to scientific interpretation.

The importance and usefulness of the research lies in:

Extracting the order of the stages of the end of heaven, from its first state to its last, which came in separate verses of the Qur’an, each one of which was placed in a surah that was consistent w

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Publication Date
Thu Dec 30 2021
Journal Name
Diyala Agricultural Sciences Journal
A Study of Some Biological Aspects of Pacu Piaractus Brachypomus (G. Cuvier, 1818)
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The present study attempts to shed light on some biological aspects and characteristics of Piaractus brachypomus, including some biometrics, phenotypic and feeding pattern that characterizes this species. Besides, the study touches upon the body shape and the Otolith. These fish species have recently been seen frozen in the Iraqi local market. The standard length of fish specimens in this study reach 26.55cm it exceeded the specimens of Pacu fish collected from other studies from other countries, As well the specimens weight was 632gm it exceeded other studies mentioned in this manuscript. As the irregularity in the distribution of teeth rows, especially in the lower jaw was clear in our specimens. The average weight of some skull b

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Publication Date
Wed Mar 15 2023
Journal Name
Journal Of Petroleum Research And Studies
A Numerical Study of Tertiary Oil Recovery by Injection of Low-Salinity Water
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The injection of Low Salinity Water (LSWI) as an Enhanced Oil Recovery (EOR) method has recently attracted a lot of attention. Extensive research has been conducted to investigate and identify the positive effects of LSWI on oil recovery. In order to demonstrate the impact of introducing low salinity water into a reservoir, simulations on the ECLIPSE 100 simulator are being done in this work. To simulate an actual reservoir, an easy static model was made. In order to replicate the effects of injecting low salinity water and normal salinity, or seawater, the reservoir is three-phase with oil, gas, and water. It has one injector and one producer. Five cases were suggested to investigate the effect of low salinity water injection with differen

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Publication Date
Sun Feb 17 2019
Journal Name
Iraqi Journal Of Physics
A Study of the electronic structure of CdS Nanocrystals using density functional theory
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Density Functional Theory at the generalized-gradient approximation level coupled with large unit cell method is used to simulate the electronic structure of (II-VI) zinc-blende cadmium sulfide nanocrystals that have dimensions 2-2.5 nm. The calculated properties include lattice constant, conduction and valence bands width, energy of the highest occupied orbital, energy of the lowest unoccupied orbital, energy gap, density of states etc. Results show that lattice constant and energy gap converge to definite values. However, highest occupied orbital, lowest unoccupied orbital fluctuates indefinitely depending on the shape of the nanocrystal.

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Publication Date
Sun Nov 01 2015
Journal Name
Journal Of Engineering
Effect of Wood Flour Addition on the Pore Volume and BET Surface Area Properties of the Prepared Gamma Alumina (ɤ-Al2O3) Extrudates Used in Catalyst Carriers
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The effect of Wood Flour addition to the gamma alumina powder used in the preparation of gamma alumina (ɤ-Al2O3) catalyst carrier extrudates on the pore volume and BET surface area physical properties was investigated. Two parameters which are size of wood flour particles and its quantity were studied. The sizes of wood flour particles used are 150 µm, 212 µm and 500 µm and the weight percentage added to the gamma alumina powder during the preparation of the extrudates are (1%, 3%, 5% and 10%). The results showed that the addition of wood flour to the gamma alumina powder in order to get gamma alumina extrudates used as catalyst carrier is one of the successful methods to improve the pore volume

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Publication Date
Tue Jun 01 2021
Journal Name
Swarm And Evolutionary Computation
A review of heuristics and metaheuristics for community detection in complex networks: Current usage, emerging development and future directions
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Publication Date
Tue Jun 01 2021
Journal Name
Swarm And Evolutionary Computation
A review of heuristics and metaheuristics for community detection in complex networks: Current usage, emerging development and future directions
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Publication Date
Tue Jun 01 2021
Journal Name
Swarm And Evolutionary Computation
A review of heuristics and metaheuristics for community detection in complex networks: Current usage, emerging development and future directions
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Sensibly highlighting the hidden structures of many real-world networks has attracted growing interest and triggered a vast array of techniques on what is called nowadays community detection (CD) problem. Non-deterministic metaheuristics are proved to competitively transcending the limits of the counterpart deterministic heuristics in solving community detection problem. Despite the increasing interest, most of the existing metaheuristic based community detection (MCD) algorithms reflect one traditional language. Generally, they tend to explicitly project some features of real communities into different definitions of single or multi-objective optimization functions. The design of other operators, however, remains canonical lacking any inte

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Publication Date
Thu Dec 26 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The design of a proposed model for the application of the insurance policy for medical errors
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The aim of this study is to design a proposed model for a document to insure the mistakes of the medical profession in estimating the compensation for medical errors. The medical profession is an honest profession aimed primarily at serving human and human beings. In this case, the doctor may be subject to error and error , And the research has adopted the descriptive approach and the research reached several conclusions, the most prominent of which is no one to bear the responsibility of medical error, although the responsibility shared and the doctor contributes to them, doctors do not deal with patients according to their educational level and cultural and there are some doctors do not inform patients The absence of a document to insu

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