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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 Jun 01 2021
Journal Name
Journal Of Engineering
A Comparative Study of a Moving Bed Biofilm Reactor and Bio-shaft Technology for a Wastewater Treatment Process: A review
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In addition to the primary treatment, biological treatment is used to reduce inorganic and organic components in the wastewater. The separation of biomass from treated wastewater is usually important to meet the effluent disposal requirements, so the MBBR system has been one of the most important modern technologies that use plastic tankers to transport biomass with wastewater, which works in pure biofilm, at low concentrations of suspended solids. However, biological treatment has been developed using the active sludge mixing process with MBBR. Turbo4bio was established as a sustainable and cost-effective solution for wastewater treatment plants in the early 1990s and ran on minimal sludge, and is easy to maintain. This

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Publication Date
Fri Jul 28 2023
Journal Name
The Journal Of Physical Chemistry A
Tubular Magnetic Shielding Scan (TMSS): A New Technique for Molecular Space Exploration. (i) The Case of Aromaticity of Benzene and [<i>n</i>]Paracyclophanes
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Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs a

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Publication Date
Sun May 07 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Study of Reinforcing and Temperature Effect of Impact Strength for Polymer Blend
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This research prepared polymer blend contains from epoxy resin (Ep) and polyurethane
)Pu) as a matrix material of percentage (90 %) from epoxy and ) 10 (% polyurethane and
reinforced by PVC fibers and aluminum fibers two dimension knitted mat with fractional
volume(15 %), and study impact strength before and after reinforcing at temperatures of
(20,40,60(
o
CØŒand the results have shown that the reinforcing matrix materials by fibers
increased impact strength values that rise from(3.387kJ/m2) to (151.62kJ/m2) of composite
material (Ep+Pu+PVC(and thus ) Ep+Pu+PVC+Al.F) at last (Ep+Pu+Al.F (. following
composite material so that temperatures increase led to rise impact strength values except the
polymer

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Publication Date
Wed Dec 25 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
A Vision to development the Islamic banks that operating under the financial system based on interest: (Iraq Case Study)
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This paper aims to build a modern vision for Islamic banks to ensure sustainability and growth, as well it aims to highlight the positive Iraqi steps in the Islamic banking sector. In order to build this vision, several scientific research approaches were adopted (quantitative, descriptive analytical, descriptive). As for the research community, it was for all the Iraqi private commercial banks, including Islamic banks. The research samples varied according to a diversity of the methods and the data availability. A questionnaire was constructed and conducted, measuring internal and external honesty. 50 questionnaires were distributed to Iraqi academic specialized in Islamic banking. All distributed forms were subject to a thorough analys

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Economics And Administrative Sciences
Evaluating The Performance of Public Companies in The Light of Financial Indicators Case study of the General Company for Drugs and Medical Supplies/ Samarra – Iraq For the period (2014-2019)
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The research aimed to evaluate the financial performance of the Public Company for the manufacture of medicines and medical supplies / Samarra - Iraq to know the strengths and weaknesses that affect its performance, as well as to compare its performance in the years between (2017-2019), which are characterized by security stability with its performance in previous years (2014 -2016) which is characterized by security instability, to assess the extent of its ability to achieve growth in performance, by answering the main question, what is the evaluation of the performance of the Public Company for the manufacture of medicines and medical supplies / Samarra - Iraq in the light of financial indicators?

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Publication Date
Sun Jan 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
The new industrial cities and resources sustainability - case study: industrial zone in Ramady city
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Abstract<p>The modern industrial projects and complexes that adopt ecological systems, and renewable, clean and environmentally friendly energy, not only contribute to the development of an environmentally friendly production method but can achieve long-term economic and industrial development by preserving environmental resources. The ecological industrial systems and modern industrial technologies are the ideal solutions to rationalize excessive use and preserve the elements of the environment and natural resources, the most important of which is the existence of several methods and programs for the development of industrial sites, and there is important to adopt mechanisms and programs to sol</p> ... Show More
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Publication Date
Sun Oct 02 2022
Journal Name
Engineering, Technology &amp; Applied Science Research
Statistical Modeling for Traffic Noise: The Case of Kirkuk City
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The auditory system can suffer from exposure to loud noise and human health can be affected. Traffic noise is a primary contributor to noise pollution. To measure the noise levels, 3 variables were examined at 25 locations. It was found that the main factors that determine the increase in noise level are traffic volume, vehicle speed, and road functional class. The data have been taken during three different periods per day so that they represent and cover the traffic noise of the city during heavy traffic flow conditions. Analysis of traffic noise prediction was conducted using a simple linear regression model to accurately predict the equivalent continuous sound level. The difference between the predicted and the measured noise shows that

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Publication Date
Sun Dec 01 2013
Journal Name
Baghdad Science Journal
Assessment of Inflammasome Activity in Type 2 Diabetes Mellitus and Simple Obesity: Comparative Study
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Inflammasome is a multiprotein oligomer complex which is the precursor procaspase-1 and is a component of the innate immune system so that this study aimed to determine the serum levels of interleukin-1? and 18 in patients with T2D and simple obesity in an attempt to clarify the role of inflammasome in these disorders.Twenty five known cases of T2D, twenty four patients with simple obesity and twenty healthy subjects were randomly recruited from AL-Kindy Teaching Hospital in Baghdad to enroll in this study. All the data about the demographic characteristics and anthropometric measurements were determined in all patients, also the C-reactive protein and serum interleukin (IL)-1? and IL-18 levels were obtained from each patient. The results s

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Publication Date
Sat Jan 01 2022
Journal Name
Ssrn Electronic Journal
Developing a Predictive Model and Multi-Objective Optimization of a Photovoltaic/Thermal System Based on Energy and Exergy Analysis Using Response Surface Methodology
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Publication Date
Mon Oct 10 2022
Journal Name
Research Journal Of Chemistry And Environment
Synthesis, Antioxidant ability and Docking study for new 4,4'-((2-(Aryl)-1H-benzo[d]imidazole-1,3(2H)- diyl)bis(methylene))diphenol)
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New series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydroxyl for t

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