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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 01 2012
Journal Name
Journal Of Engineering
Adsorption Of Phenol And P-Nitro Phenol Onto Date Stones: Equilibrium Isotherms, Kinetics and Thermodynamics Studies
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Adsorption capacity of a waste biomass, date stones, for phenolic compounds such as phenol (Ph) and p-nitro phenol (PNPh) was investigated. The characteristics of such waste biomass were determined and found to have a surface area and iodine number of 495.71 m²/g and 475.88 mg/g, respectively. The effects of temperature, initial sorbate concentration, and contact time on the adsorption process were studied. Experimental equilibrium data for adsorption of Ph and PNPh on date stones were analyzed by the Langmuir, Freundlich and Sips isotherm models. The results show that the best fit was achieved with the Sips isotherm equation with maximum adsorption capacities of 147.09 and 179.62 mg/g for Ph and PNPh, respectively. The kinetic data wer

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Publication Date
Sat Jan 23 2016
Journal Name
Journal University Of Kerbala
Synthesis and Characterization of Some Metal Complexes of [2-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1Hpyrazol-4-ylcarbamothioyl)acetamide] (L)
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A new ligand [ 2-chloro-N- (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro -1H-pyrazol- 4- ylcarbamothioyl)acetamide](L) was synthesized by reacting the Chloro acetyl isothiocyanate with 4-aminoantipyrine,The ligand was characterized by(C HNS) elemental microanalysis and the spectral measurements including Uv-Vis ,IR ,1H and13C NMR spectra, some transition metals complex of this ligand were prepared and characterized by Uv-Vis, FT-IR spectra, conductivity measurements, magnetic susceptibility and atomic absorption. From the obtained results the molecular formula of all prepared complexes were [M(L)2(H2O)2]Cl2 (M+2 =Mn, Co, Ni, Cu, Zn, Cd and Hg),the proposed geometrical structure for all complexes were octahedra

Publication Date
Wed Dec 01 2021
Journal Name
Baghdad Science Journal
QTAIM study of the bonding in triosmium trihydride cluster [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8]
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    The Atoms in Molecules (AIM) analysis for triosmium cluster, which contains trihydridede, carbon, carbonyl and 2-methylbenzothiazolide ligands, [Os3(µ-H)33-ɳ2-CC7H3(2-CH3)NS)(CO)8] is reported. Bonding features in this cluster has been analyzed based on QTAIM ("Quantum Theory of Atoms in Molecules") in this work. The topological indices derived from electron density of relevant interactions in triosmium compound have been studied. The major interesting point of the AIM analyses is that the core of part (Os3H3) reveals the absence of any critical points and bond paths connecting any pairs of O

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Publication Date
Mon Feb 13 2023
Journal Name
International Journal Of Professional Business Review
The Reality of Local Investment in Iraq and Prospects for its Development: a Case Study in the Baghdad Investment Commission
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Purpose: This research is to identify the most important challenges for the local investment commissions and to develop solutions and proposals to encourage local and foreign investment in local governments in Iraq (the Iraqi provinces are irregular in the region).   Theoretical Framework: This research suggests a conceptual framework for the local investment commissions in order to solve their problems, the most important of which was to identify the most critical challenges which are facing the Baghdad Investment Commission BIC and how to overcome them.   Design/The methodology approach: Research involved a mixed-methods approach through two stages. During the first stage, the researcher gathered quantitative data from all inves

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Publication Date
Mon Jan 01 2024
Journal Name
Fusion: Practice And Applications
A Hybrid Meta-Heuristic Approach for Test Case Prioritization and Optimization
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The application of the test case prioritization method is a key part of system testing intended to think it through and sort out the issues early in the development stage. Traditional prioritization techniques frequently fail to take into account the complexities of big-scale test suites, growing systems and time constraints, therefore cannot fully fix this problem. The proposed study here will deal with a meta-heuristic hybrid method that focuses on addressing the challenges of the modern time. The strategy utilizes genetic algorithms alongside a black hole as a means to create a smooth tradeoff between exploring numerous possibilities and exploiting the best one. The proposed hybrid algorithm of genetic black hole (HGBH) uses the

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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
Study of Aerodynamic Surface Roughness for Baghdad City Using Signal-Level Measurements
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Roughness length is one of the key variables in micrometeorological studies and environmental studies in regards to describing development of cities and urban environments. By utilizing the three dimensions ultrasonic anemometer installed at Mustansiriyah university, we determined the rate of the height of the rough elements (trees, buildings and bridges) to the surrounding area of the university for a radius of 1 km. After this, we calculated the zero-plane displacement length of eight sections and calculated the length of surface roughness. The results proved that the ranges of the variables above are ZH (9.2-13.8) m, Zd (4.3-8.1) m and Zo (0.24-0.48) m.

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Publication Date
Thu Apr 29 2021
Journal Name
Iraqi Journal Of Science
Capacitance and Resistivity Measurements of Polythiophene /Metallic Nanoparticles-based Humidity Sensors
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Capacitive–resistive humidity sensors based on polythiophene (P3HT) organic semiconductor as an active material hybrid with three types of metallic nanoparticles (NP) (Ag, Al, and Cu) were synthesized by pulsed laser ablation (PLA). The hybrid P3HT/metallic nanoparticles were deposited on indium-tin-oxide (ITO) substrate at room temperature. The surface morphology of theses samples was studied by using field emission scanning electron micrographs (FE-SEM), which indicated the formation of nanoparticles with grain size of about 50nm. The electrical characteristics of the sensors were examined as a function of the relative humidity levels. The sensors showed an increase in the capacitance with variation in the humidity level.  Whil

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Publication Date
Sat Mar 25 2023
Journal Name
International Journal Of Drug Delivery Technology
Preparation, Characterization, Antioxidant and Antibacterial Studies of New Metal (II) Complexes with Schiff Base for 3-amino-1-phenyl-2- pyrazoline-5-one
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A new ligand complexes have been synthesis from reaction of metal ions of Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II), Hg(II), Pd(II) and Pt(II) with schiff base LH. 5-[(2-Hydroxy-naphthalen-1-ylmethylene)-amino]-2-phenyl-2,4-dihydro-pyrazol-3-one, this ligand was characterized by Fourier transform infrared (FTIR), UV-vis, 1H, 13CNMR, and mass spectra. All complexes were characterized by techniques micro analysis C.H.N, UV-vis and FTIR spectral studies, atomic absorption, chloride content, molar conductivity measurements and magnetic susceptibility. The ligand acts as bidentate, coordination through nitrogen atom from azomethin group and deprotonated phenolic oxygen atom. The spectroscopic and analytical measurements showed that

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Publication Date
Sun Apr 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Designing and Application of Mathematical Model A Multi – Objectives for Assessment The Quality Of The Project : A Case Study at Saad Public Construction Company
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Abstract

This research aims to design a multi-objective mathematical model to assess the project quality based on three criteria: time, cost and performance. This model has been applied in one of the major projects formations of the Saad Public Company which enables to completion the project on time at an additional cost that would be within the estimated budget with a satisfactory level of the performance which match with consumer requirements. The problem of research is to ensure that the project is completed with the required quality Is subject to constraints, such as time, cost and performance, so this requires prioritizing multiple goals. The project

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Publication Date
Mon Mar 31 2025
Journal Name
The Iraqi Geological Journal
Evaluation of Machine Learning Techniques for Missing Well Log Data in Buzurgan Oil Field: A Case Study
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The investigation of machine learning techniques for addressing missing well-log data has garnered considerable interest recently, especially as the oil and gas sector pursues novel approaches to improve data interpretation and reservoir characterization. Conversely, for wells that have been in operation for several years, conventional measurement techniques frequently encounter challenges related to availability, including the lack of well-log data, cost considerations, and precision issues. This study's objective is to enhance reservoir characterization by automating well-log creation using machine-learning techniques. Among the methods are multi-resolution graph-based clustering and the similarity threshold method. By using cutti

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