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.
The anatomic characteristics of the leaves of 22 taxa of Stachys L. representing seven of the currently recognized sections distributed in northern Iraq, were examined. The study did not found any variations in the characteristics of the stomata system of the leaves.Therewere variations with a good taxonomic value in other anatomic characteristics.Thevariations in characters of the mesophyll tissue in S.kurdica var.brevidens Bom ex Bhattacharjeewas bifacial but in S.kurdica var.kurdica Boiss. & Hohen.was unifacial .The study also found that the taxa S.benthamiana Bioss., S.lanigera (Bornm.) Rech.f. andS.kotscyi Bioss. with 3 vascular bundles in the middle vein while the taxa S.ballotiformis Vatke., S.megalodonta Hausskn. &Bo
... Show MoreAbstract: As human history is implicated in landscape or the natural history, it can be stated that the origins of the Caribbean writers' conflict, in general, are the colonial history of West India. That history which tells the story behind not only their fragmented identity, but also the problems connected to their language as well. Building on the arguments of the prominent Postcolonial ecoccritics such as Elizabeth DeLoughrey, George Handley, Helen Tiffin, and Graham Huggan, this research analyzes selected poems by Derek Walcott's which are bounded in his volume, Collected Poems. It shows how the Caribbean history has been erased due to the brutality of colonization offering landscape as a reliable source which has recorded that history
... Show MoreDeontic modality expresses what is necessary or possible according to the norms of morality and laws of community. It is a cover term for those cases where modal auxiliaries used to express notions like ''obligation'', ''prohibition'' and, ''permission''. Deontic modals are basically performatives, having the ''so-be-it'' component of directives in that the speaker directs the behavior of the addressee to get things done. The present study identifies the use of deontic models in international contracts to prove that there are major pragmatic strategies employed in writing them. To achieve the aim of the study, a modified model of Danet’s (1980) and Trosborg’s (1995) in accordance to Searle (1969) is used to analyze 16 texts selected fro
... Show MoreLet S be a commutative ring with identity, and A is an S-module. This paper introduced an important concept, namely strongly maximal submodule. Some properties and many results were proved as well as the behavior of that concept with its localization was studied and shown.
Density Functional Theory at the generalized-gradient approximation level coupled with large unit cell method is used to simulate the electronic structure of (II-VI) zinc-blende cadmium sulfide nanocrystals that have dimensions 2-2.5 nm. The calculated properties include lattice constant, conduction and valence bands width, energy of the highest occupied orbital, energy of the lowest unoccupied orbital, energy gap, density of states etc. Results show that lattice constant and energy gap converge to definite values. However, highest occupied orbital, lowest unoccupied orbital fluctuates indefinitely depending on the shape of the nanocrystal.
Background: Multiple sclerosis (MS) is a chronic neurodegenerative autoimmune disease mediated by autoreactive T cells against myelin-basic proteins. Cytokines are suggested to play a role in the etiopathogenesis of the disease. Among these cytokines is interleukin-2 (IL-2). Aim of the study: To investigate the association between IL2+166 G/T single nucleotide polymorphism (SNP: rs2069763) and MS in Iraqi patients. Serum level of IL-2 was also detected. Anti-rubella IgG antibody was further determined in the sera of patients. Patients and methods: Eighty MS patients (28 males and 52 females; age mean ± SD: 39.2 ± 16.1 years) and 80 healthy control matched patients for age (32.15 ± 16.13 years) and gender (28 males and 52 females) were en
... Show MoreA new methodology was applied to the synthesis of new imidazolones and oxyazepine derivatives containing imidazo thiazole fused rings. Starting with 5-(4-bromo phenyl) imidazo (2, 1-b) thiazole, which was synthesized using the standard procedure, the Carbaldehyed group was introduced at position 6 of 5-(4-bromo phenyl) imidazo (2, 1-b) thiazole. Then, this 6-carbaldehyed derivative was condensed with different substituted aromatic amines to afford new Schiff bases. The latter were cyclized into new oxazepine and imidazolone derivatives by using phthalic anhydride and glycine, respectively. These new derivatives were characterized by using FT-IR, 1HHNMR, and 13CNMR spectra, as well as examined (evaluated) for anti-bacterial and anti-fungal a
... Show MoreDiabetic nephropathy (DN) is the most common microvascular complication that may lead to chronic renal failure in diabetic patients. Till now microalbuminuria, with its restrictions, is the early marker of DN, appeared after the disease exacerbation. Thus, new biomarkers are required to predict the early onset of DN before the appearance of microalbuminuria. The aim of this study is to investigate the possible use of uVDBP in the early prediction of DN. Fifty diabetic patients with DN and 40 diabetic patients without DN for both types of diabetes were enrolled in this study. All patients were tested for uACR, uVDBP (measured by ELISA), and blood HbA1c. The results demonstrated a highly significant elevation of uAC
... Show MoreWastewater recycling for non-potable uses has gained significant attention to mitigate the high pressure on freshwater resources. This requires using a sustainable technique to treat natural municipal wastewater as an alternative to conventional methods, especially in arid and semi-arid rural areas. One of the promising techniques applied to satisfy the objective of wastewater reuse is the constructed wetlands (CWs) which have been used extensively in most countries worldwide through the last decades. The present study introduces a significant review of the definition, classification, and components of CWs, identifying the mechanisms controlling the removal process within such units. Vertical, horizontal, and hybrid CWs
... Show MoreThe present research aimed to test the imagination of children, and may build sample consisted of (400) a baby and child, selected by random way of four Directorates (first Resafe, second Resafe ,first alkarkh , second alkarkh), in order to achieve the objective of research the tow researchers have a test of imagination and extract the virtual and honesty plants distinguish paragraphs and paragraphs and difficulty factor became the test consists of (32), statistical methods were used (Pearson correlation coefficient, coefficient of difficult passages, highlight paragraphs, correlation equation, an equation wrong Standard) the tow researchers have a number of recommendations and proposals.