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 influence of an aortic aneurysm on blood flow waveforms is well established, but how to exploit this link for diagnostic purposes still remains challenging. This work uses a combination of experimental and computational modelling to study how aneurysms of various size affect the waveforms. Experimental studies are carried out on fusiform-type aneurysm models, and a comparison of results with those from a one-dimensional fluid–structure interaction model shows close agreement. Further mathematical analysis of these results allows the definition of several indicators that characterize the impact of an aneurysm on waveforms. These indicators are then further studied in a computational model of a systemic blood flow network. This demonstr
... Show MoreIn this work, we introduce Fibonacci– Halpern iterative scheme ( FH scheme) in partial ordered Banach space (POB space) for monotone total asymptotically non-expansive mapping (, MTAN mapping) that defined on weakly compact convex subset. We also discuss the results of weak and strong convergence for this scheme.
Throughout this work, compactness condition of m-th iterate of the mapping for some natural m is necessary to ensure strong convergence, while Opial's condition has been employed to show weak convergence. Stability of FH scheme is also studied. A numerical comparison is provided by an example to show that FH scheme is faster than Mann and Halpern iterative
... Show MoreThe rotational model symmetry is a strong feature of 1d shell nuclei, where symmetry breaking spin-orbital force is rather weak. The binding energies and low-lying energy spectra of Mg (A=20,22,28 and 30) even-even isotopes have been calculated. The interaction used contains the monopole-monopole, quadrupole-quadrupole and isospin dependent terms. Interaction parameters are fixed so as to reproduce the binding of 8 nucleons in N=8 orbit for Z=12 isotope.
The aerodynamic characteristics of the forward swept wing aircraft have been studied theoretically and experimentally. Low order panel method with the Dirichlet boundary condition have been used to solve the case of the steady, inviscid and compressible flow. Experimentally, a model was manufactured from wood to carry out the tests. The primary objective of the experimental work was the measurements of the wake dimensions and orientation, velocity defect along the wake and the wake thickness. A blower type low speed (open jet) wind tunnel was used in the experimental work. The mean velocity at the test section was (9.3 m/s) and the Reynolds number based on the mean aerodynamic chord and the mean velocity was (0.46x105). The measurements sho
... Show MoreBackground: Selenium-73 with half- life of 7.15 hour emits β+ in nature and has six stable isotopes which are ( 74Se,76Se,77Se,78Se,80Se and 82Se ). Selenium-73 has many applications in technology and radioselenium compounds of metallic have found various applications in medicine. Objective: To make a comparison between different reactions that produced cross sections of Se-73 radioisotopes. Subjects and methods: The feasibility of the production of Selenium -73 via various nuclear reactions was investigated. Excitation functions of 73Se production by the reactions of 75As (p,3n), 169Tm( d,x), 74Se, natSe, natBr (p,x) , 75As (d,4n), natGe (3He,x), 70Ge (α, n), and 72Ge (α, 3n) and neutron capture were calculated using the avail
... Show MoreBackground: Selenium-73 with half- life of 7.15 hour emits β+ in nature and has six stable isotopes which are ( 74Se,76Se,77Se,78Se,80Se and 82Se ). Selenium-73 has many applications in technology and radioselenium compounds of metallic have found various applications in medicine.
Objective: To make a comparison between different reactions that produced cross sections of Se-73 radioisotopes.
Subjects and methods: The feasibility of the production of Selenium -73 via various nuclear reactions was investigated. Excitation functions of 73Se production by the re
... Show MoreA new method for determination of allopurinol in microgram level depending on its ability to reduce the yellow absorption spectrum of (I-3) at maximum wavelength ( ?max 350nm) . The optimum conditions such as "concentration of reactant materials , time of sitting and order of addition were studied to get a high sensitivity ( ? = 27229 l.mole-1.cm-1) sandal sensitivity : 0.0053 µg cm-2 ,with wide range of calibration curve ( 1 – 9 µg.ml-1 ) good stability (more then24 hr.) and repeatability ( RSD % : 2.1 -2.6 % ) , the Recovery % : ( 98.17 – 100.5 % ) , the Erel % ( 0.50 -1.83 % ) and the interference's of Xanthine , Cystein , Creatinine , Urea and the Glucose in 20 , 40 , 60 fold of analyate were also studied .
The issue of intellectual capital is a critical issue in the success and excellence of organizations, especially if it is linked to the management of customer experience, and because of the characteristic of the Iraqi environment, which affected all sectors, including the banking sector, it was important to discuss the types of intellectual capital and its relationship to the management of customer experience, especially when managers private banks, the importance of research lies in the linking of its variables to build the strategic capabilities of banks to achieve excellence and sustainability, it aims to diagnose the extent of interest in the types of intellectual capital and management of customer experience in the Iraqi ban
... Show MoreSince the law is the tool for implementing the state’s public policies, it is natural that its provisions (or at least some of them) seek to preserve human dignity as the source on which all rights and freedoms are based. One of the examples of humanizing the provisions of the law in France is what is known as the winter truce. What is this truce, what are the justifications for granting it, what is its historical origin, how did the legislative treatment of it develop, what are the similarities and differences between it and other legal periods included in French law, what is the scope of its application, and what are the effects resulting from it. These questions and others are what we will try to answer through this research.
Reservoir simulation models are utilized by oil and gas companies with a purpose to develop fields. Expansions and improvements in simulation software have lessened the time to develop a model. Simulating the reservoir aims to realize fluid flow, physical, and chemical procedures happening in a hydrocarbon reservoir adequately well for the reason of improving hydrocarbon recovery under various working stipulations. Grid-orientation effects are complicated problem in numerical reservoir simulation. These influences were coming when utilized of numerical utilization mechanism to conditions characterizing physically inconstant displacement procedure. These impacts happen in an assortment