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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 Jun 30 2022
Journal Name
Iraqi Journal Of Science
Removing of Methylene Blue Dye from its Aqueous Solutions Using Polyacrylonitrile/Iron Oxide/Graphene Oxide
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      Organic contaminants are used to be found in industrial wastewater treatment procedures, and heavy metal ion removal is difficult. Photo Fenton reaction activity was exploited in this study to decompose organic contaminants using a functional composite hydrogel. Polyacrylonitrile (PAN), Fe3O4 particles, and graphene oxide make up the hydrogel (GO). It is made from GO/ Fe3O4 and is made using the precipitation technique. GO is made from graphite using the Hummers process. And it has exceptional mechanical strength and Photo-Fenton activity as a result of various breakdown data that were influenced differently, such as H2O2 concentration, dye concentration, temper

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Publication Date
Fri Jul 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Determine the best model to predict the consumption of electric energy in the southern region
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Abstract:          

                Interest in the topic of prediction has increased in recent years and appeared modern methods such as Artificial Neural Networks models, if these methods are able to learn and adapt self with any model, and does not require assumptions on the nature of the time series. On the other hand, the methods currently used to predict the classic method such as Box-Jenkins may be difficult to diagnose chain and modeling because they assume strict conditions.

  

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Publication Date
Mon Nov 01 2021
Journal Name
Journal Of Engineering
Stability Improvement of The Iraqi Super Grid (400kV) using High Voltage Direct Current (HVDC) Transmission
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This research analyzes the level of the short circuit effect of the Iraqi super network and decides the suitable location for the High Voltage Direct Current (HVDC) connections in order to obtain the best short circuit reduction of the total currents of the buses in the network. The proposed method depends on choosing the transmission lines for Alternating current (AC) system that suffers from high Short Circuit Levels (SCLs) in order to reduce its impact on the transmission system and on the lines adjacent to it and this after replacing the alternating current (AC) line by direct current (DC) line. In this paper, Power System Simulator for Engineering (PSS/E) is used to model two types of HVDC lines in an effective regi

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Publication Date
Wed Apr 01 2020
Journal Name
Plant Archives
Effect of soaking with bread yeast extract on sorghum seed germination under salt stress conditions
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Salt stress negatively affects germination and seedling growth. Sorghum cultivars (Bohuth70, Inqath and Rabeh), seed soaking in dry yeast extract (3, 6 and 9 g l-1) in addition to dry seeds and electrical conductivity (4, 10 and 16 dS m-1) were studied. Traits of germination ratio at first and final counts, lengths of radicle and plumule, seedling dry weight and seedling vigour index were studied. The cultivar of Bohuth70 and concentration of yeast extract (9 g l-1) were superior at all studied traits, while all traits values were reduced with increased saline stress. The combination (Bohuth70×9×4) was superior to most other treatments at first and final counts, radicle length and seedling dry weight, while superiority of plumule length a

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Publication Date
Wed May 29 2019
Journal Name
Iraqi Journal Of Physics
The influence of various pH values on the aerogel physical properties by sol-gel technique
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Hydrophobic silica aerogels were successfully preparation by an ambient pressure drying method from sodium silicate (Na2SiO3) with different pH values (5, 6, 7, 8, 9 and 10). In this study, acidic HCl (1M), a basic NH4OH (1M) were selected as a catalyst to perform the surface modification in a TMCS (trimethylchlorosilane) solution. The surface chemical modification of the aerogels was assured by the Fourier transform infrared (FTIR) spectroscopic studies. Other physical properties, such as pore volume and pore size and specific surface area were determined by Brunauer-Emmett- Teller (BET) method. The effect of pH values on the bulk density of aerogel. The sol–gel parameter pH value in the sol, have marked effects on the physical proper

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Publication Date
Fri Sep 01 2023
Journal Name
Iraqi Journal Of Physics
Enhancing the Spectral Characteristics of Rhodamine 610 Laser Dye Doped with Chemically Prepared Gold Nanoparticles
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In this study, gold nanoparticle samples were prepared by the chemical reduction method (seed-growth) with 4 ratios (10, 12, 15 and 18) ml of seed, and the growth was stationary at 40 ml. The optical and structural properties of these samples were studied. The 18 ml seed sample showed the highest absorbance. The X- ray diffraction (XRD) patterns of these samples showed clear peaks at (38.25o, 44.5o, 64.4o, and 77.95o). The UV-visible showed that the absorbance of all the samples was in the same range as the standard AuNPs. The field emission-scanning electron microscope (FE-SEM) showed the shape of AuNPs as nanorods and the particle size between 30-50 nm. Rhodamine-610 (RhB) was prepared at 10<

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Publication Date
Thu Aug 01 2019
Journal Name
Journal Of Petroleum Science And Engineering
Effect of wettability on particle settlement behavior within Mono-Ethylene Glycol regeneration pre-treatment systems
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This study was undertaken to diagnose routine settling problems within a third-party oil and gas companies’ Mono-Ethylene Glycol (MEG) regeneration system. Two primary issues were identified including; a) low particle size (<40 μm) resulting in poor settlement within high viscosity MEG solution and b) exposure to hydrocarbon condensate causing modification of particle surface properties through oil-wetting of the particle surface. Analysis of oil-wetted quartz and iron carbonate (FeCO₃) settlement behavior found a greater tendency to remain suspended in the solution and be removed in the rich MEG effluent stream or to strongly float and accumulate at the liquid-vapor interface in comparison to naturally water-wetted particles. As su

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Publication Date
Fri Jun 01 2018
Journal Name
Current Medical Science
Biomechanical Evaluation of Nano-Zirconia Coatings on Ti-6Al-7Nb Implant Screws in Rabbit Tibias
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Publication Date
Sun Oct 30 2022
Journal Name
Iraqi Journal Of Science
The Influence of the Magnetic Field on the Plasma Characteristics in Hollow Electrodes Discharge System
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      This work is an experimental study about the effects of gas pressure and magnetic field on plasma characteristics produced in an internal hollow electrodes discharge (HED) system. The results show that the breakdown voltage values increase with increasing the working pressure (especially with the presence of a magnetic field). The breakdown voltage depends on the p.d. product, where p is the gas pressure and d is the distance between the electrodes. While the values of current discharge decrease with the increase of the working pressure. The temperature of electron and the number density of electron are calculated from the Boltzmann method and the broadening of Stark, respectively. The results showed that the electron number d

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Publication Date
Tue Mar 01 2022
Journal Name
Iop Conference Series: Earth And Environmental Science
Effluent Quality Assessment Monitoring of Al-Rustamiya Sewage Treatment Plant Using Geographical Information System (GIS)
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Abstract<p>Water quality assessment offers a scientific basis for water resource development and management. This research aims to assessment of Al-Rustamiya sewage treatment plant depending on annually changes and produces maps that declare changes on parameter during a period (2015-2018). Based on prior Government Department Baghdad Environment data which annually feature changes for samples from Northern Rustamiya have been estimated as a working model. Drawn a map of the Diyala River shows annual changes in the characteristics of the Diyala River, based on northern and southern Rustamiya effluent samples, and Diyala River samples. The characteristics that research focused on were biochemical</p> ... Show More
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