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.
Density Functional Theory (DFT) method of the type (B3LYP) and a Gaussian basis set (6-311G) were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) at the equilibrium geometry of the Di and Tetra-rings layer (6, 0) zigzag single wall carbon nanotubes (SWCNTs) by using Gaussian-09 program. Both were found to have the same symmetry of D6d point group with C--C bond alternation in all tube rings (for axial bonds, which are the vertical C--Ca bonds in rings layer and for circumferential bonds C—Cc in the outer and mid rings bonds). Assignments of the modes of vibration IR active and inactive vibration frequ
... Show MoreThis study aims to design unified electronic information system to manage students attendance in Lebanese French university/Erbil, as a system that simplifies the process of entering and counting the students absence, and generate absence reports to expel students who passed the acceptable limit of being absent, and by that we can replace the traditional way of using papers to count absence, with a complete electronically system for managing students attendance, in a way that makes the results accurate and unchangeable by the students.
In order to achieve the study's objectives, we designed an information syst
... Show MoreThrough the early childhood and after the ablactating the child learns acquired food habbits that might studying with him throughout his life. Here the parents role arises: teaching the child the sound food habits and hygienic styles and whatever beneficial to the health and with the sufficient quantities for the body. In this way the experiences the child learns at home will be of great help in his future life in choosing the suitable food after becoming more dependent in making his decisions and choices away from his parents. The results in this study showed that the averages of the children’s consumption of the high energy foods in comparison with the other highest consumption average , after that comes the con sumption of soft drills
... Show MoreElectrodeposition of metal oxides on graphite electrodes can improve their ability to remove organic substances. In this work, multicomponent oxides of Mn, Co, and Ni were electrochemically deposited on both the anode and cathode of graphite electrodes to enhance their performance in removing phenol. Formation of the deposit was achieved within 2 h in current densities of 20, 25, 30, and 35 mA/cm2 for better composite properties. The deposited layer was characterized by testing the surface structure, morphology, composition, and roughness. X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray (EDX), and Atomic force microscopy (AFM) techniques facilitated these tests. The composite electrodes have synthesized
... Show MoreThis study included preparation for the unsaturated polyester samples before and after reinforced by Alumina oxide powder and copper oxide powder of different volume fraction amounting (3%,5%,8%). And this reearch included study of some of mechanical properties such as (hardness,compressive and wear).The results showed that increase of the hardness and compressive strength after the reinforced and increase with the volume fraction increase.As the wear test show that the wear rate increases with applied load from the different load(5,10,15)N,and the wear rate decreases with the volume fraction increase.
Capacitive–resistive humidity sensors based on polythiophene (P3HT) organic semiconductor as an active material hybrid with three types of metallic nanoparticles (NP) (Ag, Al, and Cu) were synthesized by pulsed laser ablation (PLA). The hybrid P3HT/metallic nanoparticles were deposited on indium-tin-oxide (ITO) substrate at room temperature. The surface morphology of theses samples was studied by using field emission scanning electron micrographs (FE-SEM), which indicated the formation of nanoparticles with grain size of about 50nm. The electrical characteristics of the sensors were examined as a function of the relative humidity levels. The sensors showed an increase in the capacitance with variation in the humidity level. While
... Show MoreConstructing a fine 3D geomodel for complex giant reservoir is a crucial task for hydrocarbon volume assessment and guiding for optimal development. The case under study is Mishrif reservoir of Halfaya oil field, which is an Iraqi giant carbonate reservoir. Mishrif mainly consists of limestone rocks which belong to Late Cenomanian age. The average gross thickness of formation is about 400m. In this paper, a high-resolution 3D geological model has been built using Petrel software that can be utilized as input for dynamic simulation. The model is constructed based on geological, geophysical, pertophysical and engineering data from about 60 available wells to characterize the structural, stratigraphic, and properties distri
... Show MoreConstructing a fine 3D geomodel for complex giant reservoir is a crucial task for hydrocarbon volume assessment and guiding for optimal development. The case under study is Mishrif reservoir of Halfaya oil field, which is an Iraqi giant carbonate reservoir. Mishrif mainly consists of limestone rocks which belong to Late Cenomanian age. The average gross thickness of formation is about 400m. In this paper, a high-resolution 3D geological model has been built using Petrel software that can be utilized as input for dynamic simulation. The model is constructed based on geological, geophysical, pertophysical and engineering data from about 60 available wells to characterize the structural, stratigraphic, and properties distribution along
... Show MoreFour metal complexes mixed ligand of 2-aminophenol (2-AP) and tributylphosphine (PBu3) were produced in aqueous ethanol with (1:2:2) (M:2-AP:PBu3). The prepared complexes were identified by using flame atomic absorption, FT.IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. In addition antibacterial activity of the two ligands and mixed ligand complexes oboist three species of bacteria were also examined. The ligands and their complexes show good bacterial activities. From the obtained data the octahedral geometry was suggested for all prepared complexes. Keywords: Mixed ligand complexes, spectral studies, 2-aminophenol, tributylphosphine.