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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 Sep 01 2020
Journal Name
Iraqi Journal Of Physics
Hydration Thermodynamics and Hydrodynamic (Stokes) Radius of the Lanthanide Ions
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Many biochemical and physiological properties depend on the size of ions and the thermodynamic quantities of ion hydration. The diffusion coefficient (D) of lanthanide (III) ions (Ln+3) in solution assumed (1.558-1.618 ×10−9 m2 s−1) by Einstein–Smoluchowski relation. The association constant (KA) of Ln+3 ions was calculated (210.3-215.3 dm3 mole-1) using the Shedlovsky method, and the hydrodynamic radius calculated (1.515-1.569 ×10−10 m) by the Stokes-Einstein equation. The thermodynamic parameters (ΔGo, ΔSo) also calculated by used suitable relations, while ΔHo, values are obtained from the lit

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Publication Date
Sun Dec 29 2019
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Kinetics and Thermodynamics of Peppermint Oil Extraction from Peppermint Leaves
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This study aimed to extraction of essential oil from peppermint leaves by using hydro distillation methods. In the peppermint oil extraction with hydro distillation method is studied the effect of the extraction temperature to the yield of peppermint oil. Besides it also studied the kinetics during the extraction process. Then, 2nd -order mechanism was adopted in the model of hydro distillation for estimation many parameters such as the initial extraction rate, capacity of extraction and the constant rat of extraction with various temperature. The same model was also used to estimate the activation energy. The results showed a spontaneous process, since the  Gibbs free energy had a value negative sign.

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Publication Date
Fri Oct 07 2022
Journal Name
Texas Journal Of Engineering And Technology
Estimation of Pore Pressure and In-Situ Stresses for Halfaya Oil Field: A Case Study
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Publication Date
Mon Apr 01 2024
Journal Name
Indonesian Journal Of Chemistry
Synthesis, Structure and Biological Activity Studies of New Metal Ion Complexes Based on 3-[(3-Hydroxynaphthalene-2-yl-ethylidene)-hydrazono]-1,3-dihydro-indol-2-one
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In the present study, a novel ligand (L) made of 2-hydroxynaphthaldehyde and 3-hydrazone-1,3-dihydro-indole-2-one(3-[(3-hydroxynaphthalen-2-yl-ethylidene)-hydrazono]-1,3-dihydro-indol-2-one). The ligand was characterized by FTIR, UV-vis, mass, 1H-NMR, 13C-NMR, and CHN elemental analysis. New complexes of this ligand were created by treating methanol and a drop of DMF solution of the produced ligand with the hydrated metal salts of Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) in a molar ratio of 2:1 (L:M). As a result, complexes have been emerged and identified FTIR, UV-vis, C.H.N., chloride-containing, molar conductance, magnetic susceptibility, and atomic absorption. The characterization result for each complex indicated complexes wi

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Publication Date
Sat Apr 01 2017
Journal Name
Journal Of Alloys And Compounds
Structural and optical characteristics of pre- and post-annealed sol-gel derived CoCu-oxide coatings
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Sol-gel derived CuCo-oxide coatings as solar selective surfaces, synthesized onto aluminium substrates at various annealing temperatures, are analysed by correlating their structural, chemical bonding states, and surface morphological topographies. As the annealing progressed, all the coatings displayed a Cu0.56Co2.44O4 (ICSD 78-2175) phase with preferential orientation along (400) reflection plane. Rietveld refinement of X-ray diffraction (XRD) data indicate that residual stress and microstrains developed around the coating surfaces are reduced resulting in mechanically stable thin films. Enhancement of the crystallite size and preferred orientation of the surface were confirmed via XRD, field emission scanning electron microscopy (FESEM),

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Publication Date
Mon Feb 18 2019
Journal Name
British Journal Of Neurosurgery
An enemy hides in the ceiling; pediatric traumatic brain injury caused by metallic ceiling fan: Case series and literature review
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Purpose: We report a series of 29 pediatric patients who sustained head injuries due to metallic ceiling fans. They all were admitted to the Emergency Department of Neurosurgery Teaching Hospital in Baghdad, Iraq, during January 2015 to January 2017. Results: Pediatric ceiling fan head injuries are characterized by four traits which distinguish them from other types of head injuries; 1- Most of them were because of climbing on or jumping from furniture between the ages of two and five. 2- Most of them sustained compound depressed skull fracture which associated with intracranial lesions and pneumocephalus. 3- The most common indication for surgical intervention was because of dirty wound which mixed with hairs. 4- These variables were stati

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Spectroscopic Characterization for Some Metal ion Complexes with 2-Hydroxy-3-((5-Mercapto-1,3,4-Thiadiazol-2-yl)Diazenyl)-1-Naphthaldehyde
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New metal ion complexes were synthesized with the general formula; K[PtLCl4], [ReLCl4] and K[ML(Cl)2] where M = Pd(II), Cd(II), Zn(II) and Hg(II), from the Azo ligand (HL) [2-Hydroxy-3-((5-mercapto-1,3,4-thiadiazol-2-yl)diazenyl)-1-naphth aldehyde] (HL) the ligand was synthesized from (2-hydroxy-1-naphthaldehyde) and (5-amino-1,3,4-thiadiazole-2-thiol). The ligand and its metal complexes are characterized by phisco- chemical spectroscopic techniques (FT.IR, UV-Vis and Mass spectra, elemental analysis, molar conductivity, Atomic Absorption, Chloride contain and magnetic susceptibility). The spectral data suggest that the (HL) behaves as a bidentate ligand in all complexes. These studies revealed tetrahedral geometries for all metal complexes

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Publication Date
Wed Oct 26 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 hy

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Publication Date
Wed Oct 05 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] imidazole-1, 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 hydr

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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Partial substitution of Zn Effects on the Structural and Electrical Properties of High Temperature Hg<sub>0.95</sub>Ag<sub>0.05</sub>Ba<sub>2</sub>Ca<sub>2</sub>Cu<sub>3</sub>O<sub>8+δ</sub> Superconductors
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