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.
A new ligand [N-(3-acetylphenylcarbamothioyl)-4-chlorobenzamide] (CAD) was synthesized by reaction of 4-Chlorobenzoyl isothiocyanate with 3-amino acetophenone, The ligand was characterized by elemental micro analysis C.H.N. S., FT-IR, UV-Vis and 1H,13C- NMR spectra, some transition metals complexes of this ligand were prepared and characterized by FT-IR, UV-Vis spectra, conductivity measurements, magnetic susceptibility and atomic absorption, From obtained results the molecular formula of all prepared complexes were [M(CAD)2(H2O)2]Cl2 (M+2 =Mn, Co, Ni, Cu, Zn, Cd and Hg),the proposed geometrical structure for all complexes were octahedral.
A new ligand [N-(3-acetylphenylcarbamothioyl)-4-chlorobenzamide] (CAD) was synthesized by reaction of 4-Chlorobenzoyl isothiocyanate with 3-amino acetophenone, The ligand was characterized by elemental micro analysis C.H.N. S., FT-IR, UV-Vis and 1H,13C- NMR spectra, some transition metals complexes of this ligand were prepared and characterized by FT-IR, UV-Vis spectra, conductivity measurements, magnetic susceptibility and atomic absorption, From obtained results the molecular formula of all prepared complexes were [M(CAD)2(H2O)2]Cl2 (M+2 =Mn, Co, Ni, Cu, Zn, Cd and Hg),the proposed geometrical structure for all complexes were octahedral
This article conclude a theoretical study for the possibility to produce additional electric power from Iraqi steam power plants by cutting – off high-pressure feed water heaters . Three separated steam power plants which Dura , south –Baghdad and Nasria were studied . The investigation showed the possibity of increasing the electric power from 10 to 15% for Dura and Nasria , whereas 6% for south – Baghdad . According to the nowadays of operation to Iraqi steam power plants , the results showed that by cutting–off high pressure feed water heaters we can generate additional electric power about 250 MW during 3-4 hrs. daily. In addition, the fuel consumption can be reduced in comparison with diesel generat
... Show MoreObjective: To study the effect of epidural spinal injection over one year in case of spinal stenosis. Methodology: This prospective study included 566 patients with spinal stenosis seen at Al-Kindy Teaching and Al-Sader, Hospitals who were treated by local epidural steroid injection. They were followed up for at least five subsequent visits after seven days, one month, three months, six months, and one year to assess efficacy. Result: Mean age of patients was 49.5 years, with a predominance of females (65%). L4/L5 was the most involved level in the spinal stenosis (70%). Grade II stenosis accounted for (45.4%) of cases. The pairwise comparison revealed that there was significant decrease in proportions of patients with pain in day
... Show MoreThe performa of evaluation process is a process that should be carried out by all industrial management in order to stand on aspects of development or underdevelopment of the various departments and activities in its industrial project for the purpose of identifying obstacles and find out the causes and then avoid them quickly. And intended to rectify the performance evaluation of the activities of industrial project or economic union by measuring the results achieved within a specific operational process and compare it to what is already targeted, and often the time for comparison of one year.
The process of performance evaluation depends upon several criteria and indicators within the
... Show MoreIt is very difficult to obtain the value of a rock strength along the wellbore. The value of Rock strength utilizing to perform different analysis, for example, preventing failure of the wellbore, deciding a completion design and, control the production of sand. In this study, utilizing sonic log data from (Bu-50) and (BU-47) wells at Buzurgan oil field. Five formations have been studied (Mishrif, Sadia, Middle lower Kirkuk, Upper Kirkuk, and Jaddala) Firstly, calculated unconfined compressive strength (UCS) for each formation, using a sonic log method. Then, the derived confined compressive rock strengthens from (UCS) by entering the effect of bore and hydrostatic pressure for each formation. Evaluations th
... Show MoreThe prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the P
... Show MoreThe aim of the work is the synthesis and characterization of the tridentate Schiff base (HL) containing (N and O) as donor atoms type (ONO). The ligand is: (HL) phenyl 2-(2-hydroxybenzylidenamino)benzoate . This ligand was prepared by the reaction of (phenyl 2-aminobenzoate) with salicylaldehyde under reflux in ethanol and few drops of glacial acetic acid which gave the ligand (HL). The prepared ligand was characterized by (FT IR,UV–Vis) spectroscopy, Elemental analysis of carbon, hydrogen and nitrogen (C.H.N.) and melting point. The ligand was reacted with some metal ions under reflux in ethanol with (1 metal :2 ligand )mole ratio which gave complexes of the general formula: [M(L)2]Cl , M = Cr III La III and , Pr III Products were found
... Show MoreIndustrial characteristics calculations concentrated on the physical properties for break down voltage in sf6, cf4 gases and their mixture with different concentrations are presented in our work. Calculations are achieved by using an improved modern code simulated on windows technique. Our results give rise to a compatible agreement with the other experimental published data.
The zirconia ceramic restoration (ZCR) is used as substitutes for the metal-ceramic restoration. Clinical studies demonstrating of ZCRs showed a high fracture incidence of veneering layer than metal-ceramic restorations. This attributed to the low bond strength of zirconia to veneering ceramic as a result of lacking of glass content in its matrix. Surface treatment was proposed to improve the bonding strength between zirconia and veneering ceramic. Several studies revealed that some treatment such as airborne particle abrasion (APA) is responsible for generating chipping of veneering ceramic. The study aimed to develop a new zirconia coatings to increase bonding strength between zirconia substrate and veneering porcelain. Three groups of 15
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