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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 Dec 01 2015
Journal Name
Journal Of Engineering
Experimental Evaluation Use of Semifluidized Bed Adsorber for the Treatment of P-chlorophenol and O-cresol in Wastewater using Activated Carbon as Adsorbent
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In the present work the performance of semifluidized bed adsorber was evaluated for removal of phenolic compound from wastewater using commercial activated carbon as adsorbent. P-chlorophenol (4-Chlorophenol) and o-cresol (2-methylphenol) was selected as a phenolic compound for that purpose. The phenols percent removal, in term of breakthrough curves were studied as affected by hydrodynamics limitations which include minimum and maximum semifluidization velocities and packed bed formation in the column by varying various parameters such as inlet liquid superficial velocity (from Uminsf to 8Uminsf m/s), and retaining grid (sometimes referred to as adsorbent loading) to initial static bed height ratio (from 3-4.5). In

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Publication Date
Thu May 02 2013
Journal Name
Al-mustansiriyah
Synthesis, Spectroscopic and Biological Studies of a New some Complexes with N-Pyridine-2-Y1 methyl-benzene-1, 2-diamine.
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Publication Date
Wed Apr 12 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
Synthesis, Characterization and Study Biological Activity of Some New 1, 3, 4-Thiadiazole and Pyrazolone Derivatives Containing Indole Ring
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This work involves synthesis and characterization of some new 1, 3, 4-thiadiazole or pyrazoline derivatives heterocyclic containing indole ring. The new 2-amino-1, 3, 4-thiadiazole derivatives [IV] and [V] a, b were synthesized by cyclization reaction of 2-methyl-1H-indole-carbothiosemicarbazide [III] in H2SO4 acid or by reaction of indole-3-acetic acid or indole-3-butanoic acid with thiosemicarbazide in the presence of phosphorous oxychloride, respectively. Amide derivatives [VI]-[VIII] were synthesized by the reaction equimolar of 2-amino-1, 3, 4-thiadiazoles and (acetyl chloride, benzoyl chloride, anisoyl chloride and heptanoyl chloride) in DMF and pyridine as accepter. The new pyrazolone derivatives [XI] a, b were synthesized from heati

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Publication Date
Sat Feb 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
How geometric reverse engineering techniques can conserve our heritage; a case study in Iraq using 3D laser scanning
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Abstract<p>Laser scanning has become a popular technique for the acquisition of digital models in the field of cultural heritage conservation and restoration nowadays. Many archaeological sites were lost, damaged, or faded, rather than being passed on to future generations due to many natural or human risks. It is still a challenge to accurately produce the digital and physical model of the missing regions or parts of our cultural heritage objects and restore damaged artefacts. The typical manual restoration can become a tedious and error-prone process; also can cause secondary damage to the relics. Therefore, in this paper, the automatic digital application process of 3D laser modelling of arte</p> ... Show More
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Publication Date
Fri Dec 01 2023
Journal Name
City And Environment Interactions
Towards local sustainability: A case study to evaluate outdoor urban spaces in Baghdad using physiological equivalent temperature index
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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Biomechanical Science And Engineering
A COMPARATIVE STUDY OF RETN GENE 3ʹ-UNTRANSLATED REGION POLYMORPHISM RS1862513 IN IRAQI PATIENTS WITH TYPE 1 AND TYPE 2 DIABETES MELLITUS
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Both type 1 diabetes and type 2 diabetes have a genetic component, with over 60 chromosomal regions related to type 1 diabetes and over 200 connected with type 2 diabetes at significant genome-wide levels. Numerous single nucleotide polymorphisms in the RETN gene and genetic variables can account for up to 70% of the variations in circulating resistin levels. The RETN polymorphism has been linked in numerous studies to obesity, insulin sensitivity, type 2 diabetes, and cerebrovascular illness. Our objective is to compare this RETN gene 3ʹ-untranslated region polymorphism in type 1 diabetes and type 2 diabetes Iraqi patients. We choose 51 type 1 diabetes and 52 type 2 diabetes patients against 50 healthy subjects (control group) to investig

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Publication Date
Thu Jan 30 2014
Journal Name
Al-kindy College Medical Journal
Managementt o f non traumatic A vascular Necrosis off Femoral Head at precollapse stage with Core Decompression and tibial Bone Grafting
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 Avascular necrosis have always presented great challenges to orthopedic surgeons and patients, remain in many ways today the unsolved dilemma. Varieties of non-vascularized bone grafting techniques preceded by core decompression have been proposed with varying degrees of success. O bb j ee cc t i vv ee ss : The aim of this study is to review the the value of core decompression and non-vascularized tibial bone strip graft treatment for early stages of non-traumatic osteonecrosis stage II & III according to stein burg staging . M ee t hh oo dd ss : prospectively reviewed 26 patients (32 hips) with osteonecrosis of the femoral head between June 2006 and December 2013 at Imam Ali hospital in Sader city & Al-Wasity teaching hosp

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Publication Date
Thu Apr 11 2024
Journal Name
Russian Journal Of Infection And Immunity
MATRIX METALLOPROTEINASES -3 (MMP-3) SERUM LEVEL AND GENETIC POLYMORPHISMS ASSOCIATED WITH RHEUMATOID ARTHRITIS
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Abstract Introduction: MMP3 plays a crucial role in the process of bone erosion in the pathomechanism of rheumatoid arthritis (RA). It acts by removing the outer osteoid layer, which allows the osteoclasts to tightly connect and carry out the subsequent damage to the underlying bone. MMP3 can trigger the production of other MMPs like MMP-1, MMP-7, and MMP-9, it plays a pivotal role in the remodeling of connective tissues. Aim of the study: to assess the influence of MMP-3 serum levels and single-nucleotide polymorphisms of rs679620 in the rheumatoid arthritis patients' group in comparison to the control group. Subjects: eighty eight samples, 45 rheumatoid arthritis patients after being referred by their treating physician for regular RA

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Publication Date
Fri Dec 20 2024
Journal Name
Journal Of Diabetes &amp; Metabolic Disorders
Clinical relevance of midkine as a biomarker predicting atherosclerotic risk factors in individuals with type-2 diabetes mellitus: a cross-sectional study
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Publication Date
Mon Dec 08 2025
Journal Name
Engineering, Technology &amp; Applied Science Research
Multi-Layer Feedforward Neural Network Modelling of a Kinematics Solution of A 3-DoF Manipulator Robot
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Modeling forward kinematics with neural networks allows for efficient handling of nonlinear relationships and realistic error correction in time-critical applications by relying on accurate training data. This paper presents a Multi-Layer Feed-Forward Neural Network (MLFFNN) to solve the forward kinematics of a 3-DOF robot. The proposed MLFFNN consists of 50 hidden neurons and was trained using 628319 samples to find only the position (x, y, z) of the end-effector. Data were generated by MATLAB, assuming an incremental motion of joints. The joint variables ( , , and ) are the inputs of the NN, which outputs the positions of the end effector (x, y, z) calculated using the Denavit-Hartenberg (DH) method. The results demonstrate that t

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