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.
Thin film technology is one of the most important technologies
that have contributed to the development of semiconductors and their
applications in several industrial fields. The Iron Oxides (Fe20) and
(Co3O4) thin films and their applications are of importance, in that these
two materials are considered as important industrial materials, and used
in spectrally selective coating, temperature sensors, resistive heaters, and
photo cells.
Thin films of Iron Oxide (Fe20,), Cobalt Oxide (Co304) and
their mixtures in different ratios (75:25, 50:50, 25:75) were prepared by
the method of chemical spray pyrolysis deposition at different thicknesses
(77s t S200) nm on cover-glass substrates: thickness of (1) mm at
Regression testing being expensive, requires optimization notion. Typically, the optimization of test cases results in selecting a reduced set or subset of test cases or prioritizing the test cases to detect potential faults at an earlier phase. Many former studies revealed the heuristic-dependent mechanism to attain optimality while reducing or prioritizing test cases. Nevertheless, those studies were deprived of systematic procedures to manage tied test cases issue. Moreover, evolutionary algorithms such as the genetic process often help in depleting test cases, together with a concurrent decrease in computational runtime. However, when examining the fault detection capacity along with other parameters, is required, the method falls sh
... Show MoreHousing finance is one of the main components of housing, and it is relied upon to help families buy, build, add building, and housing improve. Accordingly, different countries all over the world set policies and strategies for the purpose of organizing and developing the financial sector to solve quantitative and qualitative housing problems.
This research aims to identify housing finance policies and strategies in Iraq and Baghdad governorate.
The most prominent sources of housing financing are the Real Estate Bank and the Housing Fund, and accordingly the focus has been on the role of these two institutions in filling
... Show MoreInformativity, being an essential component of text/discourse, plays a significant role in highlighting the intended meaning and finally contributes to the overall process of rendering a text cross-culturally. It has, however, been overlooked by translators in doing their jobs. In poetic translation, informativity plays a particularly significant role as it sheds light on the ungraspable traits of meaning.
This study tries to explore this aspect in a translation of Emily Dickenson's Slant of Lights to see where the translator fell short in this aspect with attempts to produce an alternative translation taking into consideration the various orders of informativity. For this purpose, a model of informativity is forwarded t
... Show MoreOnchocerciasis is an infection with cutaneous, ocular and systemic manifestations caused by the filarial nematode Onchocerca volvulus, which is transmitted by the bite of various species of the anthropophilic blood-sucking Simulium vectors (black flies). Onchocerciasis is endemic to the savannahs and rainforests of subequatorial Africa and in some countries of the Arabian Peninsula, notably Yemen and Oman, and in Central America, and the Amazon basin of South America. Onchocercomas, which can be defined as subcutaneous fibrous nodules containing adult worms, are among the variable clinical manifestations of this infestation; they are either superficial or deep and usually located over bony prominences. In this paper we report a case of an o
... Show MoreThe new tridentate Schiff base ligand (HL)namely 2-{[1-(3-amino-phenyl)-ethylidene]-hydrazono methyl}- phenol containing (N N O)as donors atoms was prepared in two steps:Step (1): By the reaction of 3- aminoacetophenone with hydrazine monohydrate under reflux in methanol and drops of glacial acetic acid gave the intermediate compound 3-(1- hydrazono ethyl)-phenol amine.Step (2): By the reaction of 3-(1-hydrazono ethyl)-phenol amine with salicyaldehyde under reflux in methanol, gave the ligand (HL).The prepared ligand was characterized by I.R, U.V-Vis,1H- 13C NMR spectra and melting point and reacted with some metal ions under reflux in methanol with (1:1) ratio gave complexes of the general formula: [MClL]. Where: M= Mn(II), Fe(II), Co(II),
... Show MoreThe multi-dentate Schiff base ligand (H2L), where H2L=2,2'-(((1,3,5,6)-1-(3-((l1-oxidaneyl)-l5-methyl)-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-di ene-3,5-diylidene)bis(azaneylylidene))bis(3-(4-hydroxyphenyl)propanoic acid), has been prepared from curcumin and L- Tyrosine amino acid. The synthesized Schiff base ligand (H2L) and the second ligand 1,10-phenanthroline (phen) are used to prepare the new complexes [Al(L)(phen)]Cl, K[Ag(L)(phen)] and [Pb(L)(phen)]. The synthesized compounds are characterized by magnetic susceptibility measurements, micro elemental analysis (C.H.N), mass spectrometry, molar conductance, FT-infrared, UV-visible, atomic absorption (AA), 13C-NMR, and 1H-NMR spectral studies. The characterization of the
... Show MoreThe outbreak of a current public health coronavirus 2019 disease is a causative agent of a serious acute respiratory syndrome and even death. COVID-19 has exposed to multi-suggested pharmaceutical agents to control this global disease. Baricitinib, a well-known antirheumatic agent, was one of them. This article reviews the likely pros and cons of baricitinib in attenuation of COVID-19 based on the mechanism of drug action as well as its pharmacokinetics. The inhibitory effect of baricitinib on receptor mediated endocytosis promoter, AKK1, and on JAK-STAT signaling pathway is benefacial in inhibition of both viral assembling and inflammation. Also, its pharmacokinetic has encouraged the physicians toward the drug
... Show MoreThe purpose of my thesis is to synthesis two new bidentate ligands which were used to prepare series of metal complexes by reacting the ligands with (M+2 = Mn, Co, Ni, Cu, Cd and Hg) Succinyl chloride was used as starting material to synthesis two bidentate ligands (L1) and (L2) by reaction it with 4-chloroaniline (L1) and (4-aminoacetophenone) (L2) in dichloromethane as a solvent, that are: (L1) = N1,N4-bis (4-chloro phenyl ) succinamide (L2) =N1,N4-bis(4-acetylphenyl)succinamide The new ligands were characterize by using spectroscopic study (Fourier-transform infrared spectroscopy (FT-IR), electronic spectra ( UV-Vis) ,nuclear magnetic resonance(1H,13C-NMR), Mass spectra
... Show More