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.
Background: The adenomatoid odontogenic tumor is a relatively rare benign epithelial odontogenic tumor. It contains both epithelial and mesenchymal components. Few cases presented as an extrafollicular lesion or involve the mandible or associated with other odontogenic lesions. This paper represents a rare case of an extrafollicular AOT. Case presentation: A 24-year-old female had a painless swelling on the right side of the lower jaw since one-month duration. Intraorally there was a well defined fluctuant-blue swelling in the right alveolar premolar region measuring 1×2 cm obliterating the right lower buccal vestibule. Grade II mobility in the vital 44 and 45 teeth were observed. Panoramic radiographs showed a well-defined pear shaped
... Show MoreDysregulation of matrix metalloproteinases-9 (MMP-9) and tissue inhibitors of
matrix metalloproteinases-1 (TIMP-1) may contribute to the development of
cardiovascular diseases in type 2 diabetes mellitus (T2DM) patients. The aim of this
study was to determine the effects of chronic hyperglycemia on serum
concentrations of MMP-9 and TIMP-1of T2DM patients without dyslipidemia (one
of atherosclerosis risk factors) and with duration less than 5 years in comparison
with T2DM patients with dyslipidemia and with duration more than 10 years and
controls. Also to investigate if serum levels of MMP-9 and TIMP-1 could be
potential markers for early detection of the development of cardiovascular
complications in T2DM pati
Thiazoles are heterocyclic nitrogenous compounds, which were given a great attention due to their antibacterial effect, antihypertensive, stimulating glucose absorption (like antibiotics), acts as cytoprotective agent. The present work is conducted to evaluate the degree of antibacterial activity on the growth activity of Escherichia Coli (E.Coli) and Pseudomonas aeruginosa (P. aeruginosa) by incubation with 2-methyl-4-(3,4 dihydroxy phenyl)-Thiazole compound (MDHPT). Optical density (O.B) was measured by turbidmetric method, any increase in O.D would represent the increase in the bacterial growth .The results showed that there was a 75.7 % inhibition when using 190.4 ïg/ml (MDHPT) solution and 64.3% was obtained when using concentr
... Show MoreThe aim of this paper is to introduce a certain family of new classes of multivalent functions associated with subordination. The various results obtained here for each of these classes include coefficient estimates radius of convexity, distortion and growth theorem.
The importance of the research comes from dealing with the problem of lack of traffic awareness, which causes accidents and the occurrence of human and material losses, and the research aims to study the role of satellite channels in forming traffic awareness among the public, and a sample was chosen from Baghdad consisting of (280) individuals, male and female, and used the questionnaire tool. To obtain the data, which included several questions, the results were analyzed statistically and several results were reached, the most important of which is that there is an interest among the public in following traffic programs at a rate of one to two hours to receive information through traffic programs and to identify and apply gener
... Show MoreThe study aims at investigating the quality of internal auditing and its impact on nature, timing, and procedures of external audit, based on international auditing standards, in particular ISA (610). The standard ISA (610) requires the external auditors to assess independence, the scope of internal audit unit, competence, and due professional care of internal auditors as indicators that reflect the quality of internal audit performance before deciding to rely on internal auditors.
The sample of this study consisted of external auditors in Iraqi Solidary Companies for Auditing. A questionnaire was distributed to them via e-mail
... Show MoreThe place in which the person lives and his geographical and social environment have a great impact on building his personality, belief and culture, Islam has alerted the importance of the Muslim to make sure to choose the appropriate place in which he resides and dwells in that it is compatible with his religion and belief in order to ensure communication with Islamic knowledge in a way that enhances his belief Arabization occurs when a person makes himself an Arab by living the life of the Bedouins, and creates the morals of the Bedouins from the inhabitants of the Badia with its harshness, cruelty, ignorance and lack of understanding in religion and far from the sources of knowledge of Islamic knowledge. Blasphemy and polytheism, and
... Show MoreSolvent- free thermal heating, one-pot condensation of acetophenone, ethyl cyanoacetate or malononitrle and substituted Aromatic aldehyde, ammonium acetate give, 2oxo-3-cyano-4-substituted Aryl-6-phenyl pyridine [I]a-h , or 2-amino-3-cyano-4-substituted Aryl-6-phenyl pyridine derivatives[II]a-f , respectively. Treatment of compounds 2-oxo-3-cyano-4-substituted Aryl-6-phenyl pyridine with phosphorous penta sulphide (P2S5), give 2-thioxo-3-cyano-4-substituted Aryl-6-phenyl pyridine derivatives[III]a-c . All prepared compounds
... Show MoreIn this study, light elements Li ,10B for (a,n) and (n,a) reactions
as well as o-particle energy from threshold energy to 10 MeV are
used according to the available data of reaction cross sections. The
more recent cross sections data of (a,n) and (n,a) reactions are
reproduced in fine steps 42 Kev for 10B(n,o) Li in the specified
energy range, as well as cross section (o,n) Values were derived from
the published data of (n,a) as a function of a-energy in the same fine
energy steps by using the principle inverse reactions. This calculation
involves only the ground state of Li OB in the reactions 'Li(a,n) B
B (n,a) Li
Introduction
When two charged nuclei overcome their Coulomb repulsion, a
rearrangement