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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
Mon Jul 01 2019
Journal Name
Ceramics International
Surface structural features and optical analysis of nanostructured Cu-oxide thin film coatings coated via the sol-gel dip coating method
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Publication Date
Thu Dec 01 2016
Journal Name
Ibn Al-haitham Jour. For Pure & Appl. Sci.
Co(II) and Cd(II) Mixed-Ligands Complexes Prepared From N'-(4-methylsulfanyl-benzoyl)-hydrazine Carbodithioic Acid Methyl Ester; Synthesis and Physico-Chemical Characterisation
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This work is based on the synthesis of Cobalt(II) and Cadmium(II) mixed-ligands compounds obtained from the reaction of N'-(4-methylsulfanyl-benzoyl)-hydrazine carbodithioic acid methyl ester as a ligand and using ethylendiamine (en), 2,2'-bipyridine (bipy) or 1,10-phenanthroline (phen) as a co-ligand. The synthesis of ligand (HL) was based on multi-steps synthetic procedure. The reaction of 4-methylsulfanyl-benzoyl chloride with hydrazine gave 4-methylsulfanyl-benzoic acid hydrazide. This compound was reacted with carbon disulfide and potassium hydroxide in methanol to yield N'-(4-methylsulfanylbenzoyl)-hydrazine potassium thiocarbamate, which upon reaction with methyl iodide resulted in the formation of the ligand. A range of physico-chem

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Publication Date
Mon Feb 20 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Co(II) and Cd(II) Mixed-Ligands Complexes Prepared From N'-(4-methylsulfanyl-benzoyl)-hydrazine Carbodithioic Acid Methyl Ester; Synthesis and Physico-Chemical Characterisation
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This work is based on the synthesis of Cobalt(II) and Cadmium(II) mixed-ligands compounds obtained from the reaction of N'-(4-methylsulfanyl-benzoyl)-hydrazine carbodithioic acid methyl ester as a ligand and using ethylendiamine (en), 2,2'-bipyridine (bipy) or 1,10-phenanthroline (phen) as a co-ligand. The synthesis of ligand (HL) was based on multi-steps synthetic procedure. The reaction of 4-methylsulfanyl-benzoyl chloride with hydrazine gave 4-methylsulfanyl-benzoic acid hydrazide. This compound was reacted with carbon disulfide and potassium hydroxide in methanol to yield N'-(4-methylsulfanylbenzoyl)-hydrazine potassium thiocarbamate, which upon reaction with methyl iodide resulted in the formation of the ligand. A range of physico-c

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Publication Date
Mon Apr 24 2023
Journal Name
Materials Research Innovations
Surface modification of poly(methyl methacrylate)-sulphadiazine complexes as self photostabilizer against Ultraviolet (UV) Irradiation
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Publication Date
Mon Feb 10 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of Nd-YAG laser-irradiation on fluoride uptake by tooth enamel surface (In vitro)
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Background: The irradiation of teeth with a laser results in an interaction between the light and the biological constituents of the dental hard substance, which is converted directly into heat.This thermal effect is the cause of the structural and chemical enamel changes.The combined treatment of topical fluoride agent with laser may increase fluoride uptake, and reduce progression of caries-like lesions. The aim of this study was to measure the uptake of the acidulated phosphate fluoride and sodium fluoride to the buccal and lingual caries-like lesion enamel surfaces before and after irradiated by Nd-YAG laser in comparison with matching control group. Materials and methods: The sample consisted of 30 human healthy upper premolar teeth wh

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Publication Date
Mon Dec 11 2017
Journal Name
Al-khwarizmi Engineering Journal
ptimization the Parameters of Magnetic Abrasive Process Using Taguchi Method to Improve the Surface Roughness
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Abstract  

Magnetic abrasive finishing (MAF) process is one of non-traditional or advanced finishing methods which is suitable for different materials and produces high quality level of surface finish where it uses magnetic force as a machining pressure. A set of experimental tests was planned according to Taguchi orthogonal array (OA) L27 (36) with three levels and six input parameters. Experimental estimation and optimization of input parameters for MAF process for stainless steel type 316 plate work piece, six input parameters including amplitude of tooth pole, and number of cycle between teeth, current, cutting speed, working gap, and finishing time, were performed by design of experiment

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Publication Date
Wed Feb 22 2023
Journal Name
Iraqi Journal Of Science
Health Risk Assessment of Polycyclic Aromatic Hydrocarbons in Surface Soils at North Baiji City, Iraq.
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Four major factories (Petroleum Refineries Company, Detergents Plant, Thermal Power Plant, and Gaseous Power Plant) are located to the north of Baiji City. They release pollutants in form of gases, liquids and solids; they find their way to the surrounding environment. To assess the environmental pollution of the area, 18 samples of surface soil distributed around the industrial establishments were collected and analyzed to determine the concentration of polycyclic aromatic hydrocarbons (PAH) components which are often targets in the environmental checking. Identification and quantification of the 16 PAHs components was accomplished using High Performance Liquid Chromatography (HPLC) had a model Shimadzu LC-10 AVP. The total concentratio

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Publication Date
Sat Jan 30 2021
Journal Name
Iraqi Journal Of Science
Signature of Plasmonic Nanostructures Synthesised by Electrical Exploding Wire Technique on Surface-Enhanced Raman Scattering
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This work aims to fabricate two types of plasmonic nanostructures by electrical exploding wire (EEW) technique and study the effects of the different morphologies of these nanostructures on the absorption spectra and Surface-Enhanced Raman Scattering (SERS) activities, using Rhodamine 6G as a probe molecule. The structural properties of these nanostructures were examined using X-Ray diffraction (XRD). The morphological properties were examined using field emission scanning electron microscopy (FESEM) and scanning transmission electron microscopy (STEM). The absorption spectra of the mixed R6G laser dye (concentration 1×10-6 M) with prepared nanostructures were examined by double beam UV-Vis Spectrophotometer. The Raman spe

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Publication Date
Thu Oct 01 2020
Journal Name
Alexandria Engineering Journal
Biodegradation of reactive dyes by some bacteria using response surface methodology as an optimization technique
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Water pollution as a result of contamination with dye-contaminating effluents is a severe issue for water reservoirs, which instigated the study of biodegradation of Reactive Red 195 and Reactive Blue dyes by E. coli and Bacillus sp. The effects of occupation time, solution pH, initial dyes concentrations, biomass loading, and temperature were investigated via batch-system experiments by using the Design of Experiment (DOE) for 2 levels and 5 factors response surface methodology (RSM). The operational conditions used for these factors were optimized using quadratic techniques by reducing the number of experiments. The results revealed that the two types of bacteria had a powerful effect on biodegradable dyes. The regression analysis reveale

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Publication Date
Mon Mar 01 2010
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Proposed Algorithm for Steganography
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