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Ab initio study of structural, mechanical and electronic properties of 3d transitional metal carbide in cubic rocksalt (rs), zincblende (zb), and cesium chloride (cc) structures by using LDA and GGA Approximation
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This study rigorously investigates three 3d transition metal carbide (TMC) structures via LDA and GGA approximations. It examines cohesive energy (Ecoh), Vickers hardness (Hv), mechanical stability, and electronic properties. Notably, most 3d TMCs exhibit higher cohesive energy than nitrides, and rs-TiC demonstrates a Vickers hardness of 25.66 GPa, outperforming its nitride counterpart. The study employs theoretical calculations to expedite research, revealing mechanical stability in CrC and MnC (GGA) and CrC (LDA in cc structure), while all 3d TMCs in rs and seven in zb structures show stability. Charge transfer and bonding analysis reveal enhanced covalency along the series, influenced by the interplay between p orbitals of carbon and d orbitals of the metal. Most 3d TMCs exhibit metallic properties, excluding zb-TiC and zb-FeC in all phases. An inverse correlation between elastic constant C44 and electronic states near the Fermi level (EF) emerges, guiding applications and design. This study efficiently uncovers 3d TMC properties, offering insights for applications and design.

Publication Date
Sat Dec 10 2016
Journal Name
International Journal Of Current Microbiology And Applied Sciences
Synthesis, Characterization and Biological Evaluation of Penicillin Derivatives Complexes with Some Transition Metal Ions
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Publication Date
Sun Nov 01 2020
Journal Name
Journal Of Physics: Conference Series
Synthesis, Characterization and Biological Activity of Mixed Ligand Metal Salts Complexes with Various Ligands
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Metal (III) and (II) coordination compounds of o- phenylenediamine, oxalic acid dihydrate and 8-hydroxyquinoline were synthesized for mixed ligand complexes and characterized using FT-IR, UV-Vis and mass spectra, atomic absorption, elemental analysis, electric conductance and magnetic susceptibility measurements. In addition, thermal behavior (TGA) of the metal complexes (1-6) showed good agreement with the formula suggested from the analytical data. The stoichiometric reaction between the metal (III) and (II) ions with three various ligands in molar ratio at aqueous ethyl alchol for (1:1:1:1) (M: O-PDA: OA: 8-HQ) [where M = Cr+3, Mn+2, Co+2, Ni+2. Cu+2 and Zn+2; O-PDA = O-Phenylenediamine; OA = Oxalic acid and 8-HQ = 8-Hydroxyquinoline]. R

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Publication Date
Sun Jan 01 2023
Journal Name
International Conference Of Computational Methods In Sciences And Engineering Iccmse 2021
Synthesis, description and bacteriological valuation of metal complexes including an amoxicillin−based Schiff base
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Publication Date
Sun Nov 01 2020
Journal Name
Journal Of Physics: Conference Series
Synthesis, Characterization and Biological Activity of Mixed Ligand Metal Salts Complexes with Various Ligands
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Abstract<p>Metal (III) and (II) coordination compounds of o- phenylenediamine, oxalic acid dihydrate and 8-hydroxyquinoline were synthesized for mixed ligand complexes and characterized using FT-IR, UV-Vis and mass spectra, atomic absorption, elemental analysis, electric conductance and magnetic susceptibility measurements. In addition, thermal behavior (TGA) of the metal complexes (1-6) showed good agreement with the formula suggested from the analytical data. The stoichiometric reaction between the metal (III) and (II) ions with three various ligands in molar ratio at aqueous ethyl alchol for (1:1:1:1) (M: O-PDA: OA: 8-HQ) [where M = Cr+3, Mn+2, Co+2, Ni+2. Cu+2 and Zn+2; O-PDA = O-Phenylenediamine; OA = Oxal</p> ... Show More
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Publication Date
Wed May 01 2024
Journal Name
Inorganic Chemistry Communications
Synthesis, characterization, anticancer and antimicrobial studies of metal nanoparticles derived from Schiff base complexes
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Publication Date
Sat May 01 2021
Journal Name
Journal Of Petroleum Research And Studies
Hydrodesulfurization and Hydrodearomatization of Kerosene over high metal loading Ni w/γ-Al2O3 Catalyst
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The present research investigates hydrodesulfurization (HDS) and hydrodearomatization (HAD) of raw kerosene with 0.364 wt. % sulfur and 16.498 wt. % aromatics supplied from Al-Dura Refinery. Hydrotreating reactions were carried out in one stage reactor over high metal  Ni W/γ-Al2O3 prepared catalyst at different temperatures 275-350oC, pressures 32-62 bar, LHSV 1-4 hr-1, and H2/HC ratios 200-500. The prepared catalyst was pre-sulfided remarkably at low temperature and high pressure to avoid risky of sintering associated with gaining the active sulfide phase at high temperatures.  Results showed an obvious differences between HDS and HAD rates due to difficulty of polyaromatics saturation compared with desulfurization. Sulfur and

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Publication Date
Sun Mar 01 2009
Journal Name
Baghdad Science Journal
Determination of Similarity and Variance in Energy and Depositional Environment, the Difference in Diagenesis and the Variance in the Petrophysical Properties of Reservoir Rocks in Zubair Formation , South Iraq
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Records of two regionalized variables were processed for each of porosity and permeability of reservoir rocks in Zubair Formation (Zb-109) south Iraq as an indication of the most important reservoir property which is the homogeneity , considering their important results in criterion most needed for primary and enhanced oil reservoir .Z and F tests that were calculated for the two above mentioned properties of pair units of Zubair Formation have shown the difference in depositional energy and different diagenesis between units IL and AB , DJ and AB , and the similarity in grains size , sorting degree , depositional environment and pressure gradients between IL and AB units , LS and IL units ; also the difference in the properties above betw

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Publication Date
Fri Jun 01 2018
Journal Name
Arpn Journal Of Engineering And Applied
Product development from 3D scanner To CNC machine in reverse engineering
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The purpose of this article is to introduce reverse engineering procedure (REP). It can achieved by developing an industrial mechanical product that had no design schemes throughout the 3D-Scanners. The aim of getting a geometric CAD model from 3D scanner is to present physical model. Generally, this used in specific applications, like commercial plan and manufacturing tasks. Having a digital data as stereolithography (STL) format. Converting the point cloud be can developed as a work in programming by producing triangles between focuses, a procedure known as triangulation. Then it could be easy to manufacture parts unknown documentation and transferred the information to CNC-machines. In this work, modification was proposed and used in RE

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Publication Date
Thu Jun 30 2022
Journal Name
Iraqi Journal Of Science
3D Geological Modelling for Asmari Reservoir In Abu Ghirab Oil Field
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    Building a geological model is an essential and primary step for studying the reservoir’s hydrocarbon content and future performance. A three-dimensional geological model of the Asmari reservoir in Abu- Ghirab oil field including structure, stratigraphy, and reservoir petrophysical properties, has been constructed in the present work. As to underlying Formations, striking slip faults developed at the flank and interlayer normal. Abu Ghirab oilfields are located on the eastern anticlinal band, which has steadily plunged southward. 3D seismic interpretation results are utilized to build the fault model for 43 faults of the Asmari Formation in Abu Ghirab Oilfield. A geographic facies model with six different rock facies types

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Publication Date
Tue Feb 28 2023
Journal Name
Iraqi Geological Journal
3D Geological Model for Zubair Reservoir in Abu-Amood Oil Field
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The Zubair reservoir in the Abu-Amood field is considered a shaly sand reservoir in the south of Iraq. The geological model is created for identifying the facies, distributing the petrophysical properties and estimating the volume of hydrocarbon in place. When the data processing by Interactive Petrophysics (IP) software is completed and estimated the permeability reservoir by using the hydraulic unit method then, three main steps are applied to build the geological model, begins with creating a structural, facies and property models. five zones the reservoirs were divided (three reservoir units and two cap rocks) depending on the variation of petrophysical properties (porosity and permeability) that results from IP software interpr

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