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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 Jan 01 2019
Journal Name
International Journal Of Civil Engineering And Technology
Prediction of bearing capacity, angle of internal friction, cohesion, and plasticity index using ANN (case study of Baghdad, Iraq)
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In the last few years, the use of artificial neural network analysis has increased, particularly, in geotechnical engineering problems and has demonstrated some success. In this research, artificial neural network analysis endeavors to predict the relationship between physical and mechanical properties of Baghdad soil by making different trials between standard penetration test, liquid limit, plastic limit, plasticity index, cohesion, angle of internal friction, and bearing capacity. The analysis revealed that the changes in natural water content and plastic limit have a great effect on the cohesion of soil and the angle of internal friction, respectively. . On the other hand, the liquid limit has a great impact on the bearing capacity and

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Publication Date
Tue Dec 11 2018
Journal Name
Baghdad Science Journal
Thermoluminescence dosimetry of mixed neutron – gamma fields
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The method of measurement dosimetry in neutron – gamma field by using CaSo4 : Dy (PTFE) disc which has a diameter of 1.3mm and thickness of 0.2mm and using hydrogenated material as a converters of neutron to recoil protons (n-p) reaction, the discs were irradiated by neutron source (241Am-Be) with flux of 4.5?105 n/cm2s for different time to obtain different dose. The TL signals, which we have been obtained by using the converters, are increases to 71%. So we can resolve the neutron and gamma in mixed field.

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Publication Date
Sat Jul 01 2023
Journal Name
Journal Of Physics: Conference Series
Mixed Ligand Complexes of Schiff Base and Nicotinamide: Synthesis, Characterization and Antimicrobial Activities
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A new Schiff base of HL has been synthesized from amoxicillin drug and 4- Chlorobenzophenone. Cr (III), Fe (III), Co (II), Ni (II), Cu (II), Cd (II) and Hg (II) mixed ligands complexes of Schiff base and Nicotinamide. Diagnosis of synthesis ligand and its complexes are done by 1HNMR, 13CNMR and thermal analysis for HL ligand, FTIR, UV-visible, molar conductance, CHN analysis, magnetic susceptility and atomic absorption. Octahedral geometries have been suggested for all complexes. All compounds under study were tested antimicrobial activity against four type of bacteria such as Pseudomonas aeruginosa, Escherichia coli, Staphylococcus aureus Bacillis subtilis in nutrient agar.

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Scopus
Publication Date
Fri Sep 27 2019
Journal Name
Iop Conf. Series: Journal Of Physics: Conf. Series
Preparation and Spectroscopic Characterization of Chromium(III) and Iron(III) Mixed Ligand Complexes
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.Curcumin (Cur) and L phenylalanine (Phy) compounds were used to prepare two mixed ligand complexes with Cr (III) and Fe (III) ions. The synthesized complexes are characterized by using conductivity measurement and different spectral methods like FT-IR and UV- Vis .Molar conductance and analytical studies confirmed that the complexes exhibit octahedral geometry., suggest that the complexes are formed in 1: 1 :2 [ L : Metal : 2phe ] ratio and they proposed to have the general formulae [M(Cur)(phe)2] Cl (M= Cr (III) and Fe (III) The compound dyeing method was studied and applied to acrylic fabric.The antibacterial activity of curcumin, phenylalanine and their mixed ligand complexes were examined on pathogenic bacterial strains and showed good

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Publication Date
Wed Aug 09 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A comparison Between Two Etchants Used to Etch Surface of CR-39 Nuclear Track Detector
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    The search included a comparison between two etchands for etch CR-39 nuclear track detector, by the calculation of bulk etch rate (Vb) which is one of the track etching parameters, by two measuring methods (thichness and change mass). The first type, is the solution prepared  from solving NaOH in Ethanol (NaOH/Ethanol) by varied normalities  under temperature(55ËšC)and etching time (30 min) then comparated with the second type the solution prepared from solving NaOH in water (NaOH/Water) by varied normalities with (70ËšC) and etching time (60 min) . All detectors were irradiated with (5.48 Mev) α-Particles from an 241Am source in during (10 min). The results that Vb would increase with the increase of

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Publication Date
Sun Mar 01 2009
Journal Name
Laser And Particle Beams
Surface morphology modifications of human teeth induced by a picosecond Nd:YAG laser operating at 532nm
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Scopus
Publication Date
Fri Nov 01 2019
Journal Name
Journal Of Physics: Conference Series
Data Processing, Storage, and Analysis: Applying Computational Procedures to the Case of a Falling Weight Deflectomer (FWD)
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In the field of civil engineering, the adoption and use of Falling Weight Deflectometers (FWDs) is seen as a response to the ever changing and technology-driven world. Specifically, FWDs refer to devices that aid in evaluating the physical properties of a pavement. This paper has assessed the concepts of data processing, storage, and analysis via FWDs. The device has been found to play an important role in enabling the operators and field practitioners to understand vertical deflection responses upon subjecting pavements to impulse loads. In turn, the resultant data and its analysis outcomes lead to the backcalculation of the state of stiffness, with initial analyses of the deflection bowl occurring in conjunction with the measured or assum

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Publication Date
Sun Dec 06 2009
Journal Name
Baghdad Science Journal
Best estimation for the Reliability of 2-parameter Weibull Distribution
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This Research Tries To Investigate The Problem Of Estimating The Reliability Of Two Parameter Weibull Distribution,By Using Maximum Likelihood Method, And White Method. The Comparison Is done Through Simulation Process Depending On Three Choices Of Models (?=0.8 , ß=0.9) , (?=1.2 , ß=1.5) and (?=2.5 , ß=2). And Sample Size n=10 , 70, 150 We Use the Statistical Criterion Based On the Mean Square Error (MSE) For Comparison Amongst The Methods.

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Publication Date
Thu Apr 01 2021
Journal Name
Iop Conference Series: Earth And Environmental Science
Reality analysis of the state of spatial distribution of green areas using geographic information systems (GIS) – The holy city of Najaf as a case study
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Abstract<p>Green areas are an essential component of city planning, as they serve as an outlet for them to spend their free time, in addition to the environmental role that these green areas play in improving the city’s climate by purifying the air and beautifying the city. The study’s problem is summarized in identifying the appropriateness of the current spatial distribution of green areas in the city of Najaf with the current population densities and the pattern in which green areas are distributed using GIS and knowing the per capita share of those green areas in the city, the research assumes that the inconsistency of spaces between regions Green and residential neighbourhoods need to c</p> ... Show More
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Publication Date
Sat Feb 01 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Histomorphometric analysis of bone deposition at Ti implant surface dip-coated with hydroxyapatite (In vivo study)
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Background: Synthetic hydroxyapatite,(Ca10(PO4)6(OH2) can directly bond to bones without infection and fibrous encapsulation, thus is regarded as bioactive and biocompatible. The aim of the study was the estimation of microarchitecture bone parameters include bone mass (gm/cm2) cortical bone width (mm), thread width (mm), marrow space star volume analysis (V*m) and osteoblast, osteocyte cell number. Materials and methods: Ninety-six (96) commercially pure titanium CpTi) used in this study, (48) implants were coated with HA by dipping coating and (48) implants were used as control. They were inserted in (32) Newzland white rabbits and followed for 2 & 6 weeks. Mechanical torque removal test and histomorphometric analysis of bone microarchit

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