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.
New derivatives of thiosemicarbazide were synthesized by reaction of different aromatic aldehydes and ketones with thiosemicarbazide to give schiff-bases 1(a-d) . schiff-bases have been used for synthesized the thioimidazolidine 2(a-d) by reaction of schiff-bases with ethyl chloroacetatein in presence of anhydrous sodium acetate that transformed part of it in to Beta-lactam 3(a-b) compounds with phenyl acetic acid and thionyl chloride , The compounds 4(a-b) came from the reactor of 4-bromobenzaldehyde with compounds 2(a-b) , as well as reaction of compounds 2(b-d) with methyl iodide and anhydrous potassium carbonate to give 5 (b-d) , then added hydrazine hydrate formed 6(b-d) , then
... Show MoreIn the cuurent article, the photophysical properties of 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione were investigated. The visible absorption bands at 527, 558 and 362 nm in propylene carbonate and the compound was found to be fluorescent in solution and in the plastic film with emission wavelengths between 550- 750 nm. The Stokes Shift of P.C., acetonitrile, diethyl ether, Tetrahydrofuran THF, cyclohexane, dibutyl ether, and dichloromethane DCM are 734, 836, 668, 601, 601, 719, and 804 cm-1 in respectively. The Stokes Shift Δ was less in THF and cyclohexane, than the solvents, which indicates that the energy loss is less between the excitation and fluorescence states. The
... Show MoreThis research includes the study of dual data models with mixed random parameters, which contain two types of parameters, the first is random and the other is fixed. For the random parameter, it is obtained as a result of differences in the marginal tendencies of the cross sections, and for the fixed parameter, it is obtained as a result of differences in fixed limits, and random errors for each section. Accidental bearing the characteristic of heterogeneity of variance in addition to the presence of serial correlation of the first degree, and the main objective in this research is the use of efficient methods commensurate with the paired data in the case of small samples, and to achieve this goal, the feasible general least squa
... Show MoreA study on solvent extraction of Tellurium with Anthranilic acid in
water has been made. The effect of different parameters such as type of medium, time of equilibration, concentration of metal ion, solvent polarity and effect of anions and catins distribution ratio of tellrim (IV) were evaluated. The stoichometric ratio of the extracted species is determined by using two methods suh as slope analysis and mole ratio method and found to be (M: L) (1:4). The instability constant of complex was calculated as well.
This work presents an analytical study for simulating a Fabry-Perot Bi-stable etalon (F-P cavity) filled with a dispersive optimized nonlinear optical material (Kerr type) such as semiconductors Indium Antimonite (InSb). Depending on the obtained results and because of a trade-off between the optical path length of the sample and active cavity lifetime, an optimization procedure was applied on the InSb etalon/CO laser parameters; critical switching irradiance (Ic) was applied via simulation systems of optimization procedures of optical cavity (Matlap program was used to study the optical Bi-stability of a nonlinear Fabry-Perot cavity). In order to achieve minimum switching power and faster switching time, the optimizatio
... Show MoreIn this study, experimental and numerical applied of heat distribution due to pulsed Nd: YAG laser surface melting. Experimental side was consists of laser parameters are, pulse duration1.3
The health of Roadway pavement surface is considered as one of the major issues for safe driving. Pavement surface condition is usually referred to micro and macro textures which enhances the friction between the pavement surface and vehicular tires, while it provides a proper drainage for heavy rainfall water. Measurement of the surface texture is not yet standardized, and many different techniques are implemented by various road agencies around the world based on the availability of equipment’s, skilled technicians’ and funds. An attempt has been made in this investigation to model the surface macro texture measured from sand patch method (SPM), and the surface micro texture measured from out flow time (OFT) and British pendul
... Show MoreTwo galaxies have been chosen, spiral galaxy NGC 5005 and elliptical galaxy NGC 4278 to study their photometric properties by using surface photometric techniques with griz-Filters. Observations are obtained from the Sloan Digital Sky Survey (SDSS). The data reduction of all images have done, like bias and flat field, by SDSS pipeline. The overall structure of the two galaxies (a bulge, a disk), together with isophotal contour maps, surface brightness profiles and a bulge/disk decomposition of the galaxy images were performed, although the disk position angle, ellipticity and inclination of the galaxies have been estimated.
This study has been carried out to evaluate the expression level of beta 2 microglobulin gene on patients infected by hepatitis C virus before and after treatment with interferon. The study included 117 hepatitis C patients comprising as 63 pre-treated patients, the range of age was between 20-65 year with a mean age of 48.12 ± 16.1 and 54 post-treated patients with age range was between 23-63 year with the mean of 46.1 ± 18.1. Also it was found that more than half of patients were located within third and fourth decade i.e. 30-49 year, with a percentage of 52.4% and 55.6 % for pre-treatment and post-treatment patients respectively. Moreover , regarding both groups, males are more than females with the ratio of ( 3.2:1) among p
... Show MoreEndothelin-I (ET-I) is one of the potent vasoconstrictors secreted from endothelial cells when needed. Many studies revealed the elevation of serum ET-I with human diabetes and microangiopathies. Since insulin resistance is a case of mixed diabetic and pre-diabetic cases, many risk factors beyond obesity and inflammation are proposed. The current study aims to demonstrate the association between serum ET-I and asymmetric dimethylarginine (ADMA) and insulin resistance in type 2 diabetes mellitus (T2DM). Sera of 73 subjects were enrolled currently (control= 35 subjects, and 38 with T2DM for more than 7 years), aged (40-60) years old, with distinct body mass index (BMI) ≤ 25 for control volunteers and (BMI) ≥ 25 for obesity and diabetes
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