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.
Routing is the process of delivering a packet from a source to a destination in the network using a routing algorithm that tries to create an efficient path. The path should be created with minimum overhead and bandwidth consumption. In literature, routing protocols in VANET were categorized in many ways, according to different aspects. In the present study, we prefer the classification based on the number of hops to reach the destination node. In literature, these are single-hop and multi-hops protocols. We first discuss the two types and then compare the MDDV (multi-hops protocol) with VADD (single-hop protocol). The comparison is theoretically and experimentally implemented by providing a network environment consisting of SUMO, VIENS and
... Show MoreUsing sodium4-((4,5-diphenyl-imidazol-2-yl)diazenyl)-3-hydroxynaphthalene-1-sulfonate (SDPIHN) as a chromogenic reagent in presence of non-ionic surfactant (Triton x-100) to estimate the chromium(III) ion if the wavelength of this reagent 463 nm to form a dark greenish-brown complex in wavelength 586 nm at pH=10,the complex was stable for longer than 24 hours. Beer's low, molar absorptivity 0.244×104L.mol-1.cm-1, and Sandal's sensitivity 0.021 µg/cm2 are all observed in the concentration range 1-11 µg/mL. The limits of detection (LOD) and limit of quantification (LOQ), respectively, were 0.117 µg/mL and 0.385µg/mL. (mole ratio technique, job's method) were employed to
... Show Morecollision tumor is the presence of two histopathologically distinct tumors in the same anatomical site. It is a rare pathology of the thyroid gland that makes diagnosis and treatment challenging. This is a case report of a collision tumor of the thyroid gland.
The synthesis of [1,2-diaminoethane-N,N'-bis(2-butylidine-3- onedioxime)] [II2L] and its cobalt(II), nickel(II), copper(II), palladium(II), platinum(II, IV), zinc(II), cadmium(II) and mercury(II) complexes is reported. The compounds were characterised by elemental analyses, spectroscopic methods [I.R, UV-Vis, ('H NMR. and EI mass for H2L)], molar conductivities, magnetic moments. I.R. spectra show that (H2L) behaves as a neutral or mononegative ligand depending on the nature of the metal ions. The molar conductance of the complexes in (DMSO) is commensurate with their ionic character. On the basis of the above measurements, a square planar geometry is proposed for NOD, Pd(II), and Pt(II) complexes, and an octahedr-al structure with trans
... Show MoreBackground: The present study was carried out to compare shear bond strength of sapphire bracket bonded to zirconium surface after using different methods of surface conditioning and assessment of the adhesive remnant index. Materials and methods: The sample composed of 40 zirconium specimens divided into four groups; the first group was the control, the second group was conditioned by sandblast with aluminum oxide particle 50 μm, the third and fourth group was treated by (Nd: YAG) laser (1064nm)(0.888 Watt for 5 seconds) for the 1st laser group and (0.444 Watt for 10 seconds) for the 2nd laser group. All samples were coated by z-prime plus primer. A central incisor sapphire bracket was bonded to all samples with light cure adhesive res
... Show MoreThis work studied the electrical and thermal surface conductivity enhancement of polymethylmethacrylate (PMMA) clouded by double-walled carbon nanotubes (DWCNTs) and multi-walled carbon nanotube (MWCNTs) by using pulsed Nd:YAG laser. Variable input factors are considered as the laser energy (or the relevant power), pulse duration and pulse repetition rate. Results indicated that the DWCNTs increased the PMMA’s surface electrical conductivity from 10-15 S/m to 0.813×103 S/m while the MWCNTs raised it to 0.14×103 S/m. Hence, the DWCNTs achieved an increase of almost 6 times than that for the MWCNTs. Moreover, the former increased the thermal conductivity of the surface by 8 times and the later by 5 times.
In this paper, the homotopy perturbation method is presented for solving the second kind linear mixed Volterra-Fredholm integral equations. Then, Aitken method is used to accelerate the convergence. In this method, a series will be constructed whose sum is the solution of the considered integral equation. Convergence of the constructed series is discussed, and its proof is given; the error estimation is also obtained. For more illustration, the method is applied on several examples and programs, which are written in MATLAB (R2015a) to compute the results. The absolute errors are computed to clarify the efficiency of the method.
Newly 4-amino-1,2,4-triazole-3-thione ring 2 was formed at position six of 2-methylphenol from the reaction of 6-(5-thio1,3,4-oxadiazol-2-yl)-2-methylphenol 1 with hydrazine hydrochloride in the presence of anhydrase sodium acetate. Seven newly fused heterocyclic compounds were synthesized from compound 2. First fused heterocyclic was 6-(6-(3,5-di-tertbutyl-4-hydroxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylphenol 3 synthesized from reaction compound 2 with 3,5-di-tert-butyl-4-hydroxybenzoic acid in POCl3. Reaction compound 2 with bromophencylbromide afford 6-(6-(4-bromophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]-thiadiazin-3-yl)-2-methylphenol 4. 6-(6-thio-1,7a-dihydro-[1,2,4] triazolo[3,4-b][1,3,4]-thiadiazol-3-yl)-2
... Show MoreApproximately 15% of all couples all over the world suffer from difficulty conceiving their first child. The word "infertility" is used to describe this problem.
When a couple had regular, unprotected sexual intercourse for a year or longer, it indicates that they have been unsuccessful in their efforts to conceive.
The current investigation aims to find out if there is a relationship between PROTAMIN-1(PRM-1) and INTERLEUKINE-12 (IL-12) gene expressions and their effect on the development of infertility. The current investigation comprised 100 teratozoospermia patients and 100 healthy fertile controls who had their semen examined. Samples were given by Al-Nahrain University's Biotech
... Show MoreThe purpose of this study is to examine the dimensions of strategic intent (SI; see Appendix 1) according to the Hamel and Prahalad model as a building for the future, relying on today’s knowledge-based and proactive strategic directions of management as long-term and deep-perspective creative directions, objective vision and rational analysis, integrative in work, survival structure and comprehensiveness in perception.
The quantitative approach was used based on research, detection and proof, as data were collected from leader