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 diesel oil type S-3 specified for diesel engine has limited the suitability for diesel trucks for 8000 km, but didn't clarify its suitability if used in tractor engines.It is known that the work style of farm tractor differs from that of other vehicles where tractors are used for all the activities in sever conditions and under the complete usage of the available power and capability, so there is no sign or indication of the usage period of this oil in tractor's engine. The oil has been used on Cirta C6806 tractors. The manual book of the tractor's engine, Deutz recommends changing the oil every 100 hrs. Therefore the main goal of this research is to give the recommended working hours for S-3 diesel oil when used in farm tractor engines
... Show MoreThe purpose of this study was to investigate the effect of omega-3 poly unsaturated fatty-acids co-administered with the therapeutic dose of lornoxicam on liver of healthy rats. Twenty-eight adults male rats weighing 180-200g were used in this study and the animals were randomly divided into four groups of seven rats each. Group I: negative control/rats intraperitoneally injected with normal saline in a dose 5ml/kg/day; Group II: rats intraperitoneally injected with lornoxicam at dose 0.7 mg/kg/day; Group III: rats orally-administered omega-3 only at a dose 185mg/kg/day; Group IV: rats co-administered omega-3 (185mg/kg/day) orally and in
... Show MoreIn this research, we find the Bayesian formulas and the estimation of Bayesian expectation for product system of Atlas Company. The units of the system have been examined by helping the technical staff at the company and by providing a real data the company which manufacturer the system. This real data include the failed units for each drawn sample, which represents the total number of the manufacturer units by the company system. We calculate the range for each estimator by using the Maximum Likelihood estimator. We obtain that the expectation-Bayesian estimation is better than the Bayesian estimator of the different partially samples which were drawn from the product system after it checked by the
... Show MoreThe Ligand 6,6--(1,2-benzenediazo) bis (3-aminobenzoicacid) derived from o-phenylenediamine and 3-aminobenzoicacid was synthesized. The prepared ligand was identified by Microelemental Analysis, 1HNMR, FT-IR and UV-Vis spectroscopic techniques. Treatment of the ligand with the following metal ions (CoII, NiII, CuII and ZnII ) in aqueous ethanol with a 1:1 M:L ratio and at optimum pH. Characterization of these compounds has been done on the basis of elemental analysis, electronic data, FT-IR and UV-Vis, as well as magnetic susceptibility and conductivity measurements. The nature of the complexes formed were studied following the mole ratio and continuous variation methods, Beer's law obeyed over a concentration range (1×10-4 - 3×10-4 M). H
... Show MoreIn the current study, a direct method was used to create a new series of charge-transfer complexes of chemicals. In a good yield, new charge-transfer complexes were produced when different quinones reacted with acetonitrile as solvent in a 1:1 mole ratio with N-phenyl-3,4-selenadiazo benzophenone imine. By using analysis techniques like UV, IR, and 1H, 13C-NMR, every substance was recognized. The analysis's results matched the chemical structures proposed for the synthesized substances. Functional theory of density (DFT)
has been used to analyze the molecular structure of the produced Charge-Transfer Complexes, and the energy gap, HOMO surfaces, and LUMO surfaces have all been created throughout the geometry optimization process ut
Rheumatoid arthritis is a chronic inflammatory autoimmune disease its etiology is unknown . The classical autoimmune diseases, have adaptive immune genetic associations with autoantibodies and major histocompatibility complex(MHC) class II such as rheumatoid arthritis (RA), diabetes mellitus type two (DM II). Serum of99 males suffering from RA without DMII as group (G1), 45 males suffering from RA with DM II as group (G2) and 40 healthy males as group (G3) were enrolled in this study to estimation of alkaline phosphates (ALP),C-reactive protein(CRP) and Pentraxin-3(PTX). Results showed a highly significant increase in PTX3 levels in G1 and G2 compared to G3 and a significant decrease in G1comparing to G2. Results also revealed a si
... Show MoreA complete metric space is a well-known concept. Kreyszig shows that every non-complete metric space can be developed into a complete metric space , referred to as completion of .
We use the b-Cauchy sequence to form which “is the set of all b-Cauchy sequences equivalence classes”. After that, we prove to be a 2-normed space. Then, we construct an isometric by defining the function from to ; thus and are isometric, where is the subset of composed of the equivalence classes that contains constant b-Cauchy sequences. Finally, we prove that is dense in , is complete and the uniqueness of is up to isometrics