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DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations
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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.

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Publication Date
Tue Oct 25 2022
Journal Name
Chalcogenide Letters
Study the properties of Cu2Se thin films for optoelectronic applications
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Copper selenide (Cu2Se) thin films were prepared by thermal evaporation at RT with thickness 500 nm. The heat-treating for (400 &500) K for the absorber layer has been investigated. This research includes, studying the structural properties of X-ray diffraction (XRD) that show the Cu2Se thin film (Cubic) and has a polycrystalline orientation prevalent (220). Moreover, studying the effect of annealing on their surface morphology properties by using Atomic Force Microscopy AFM. Optical properties were considered using the transmittance and absorbance spectra had been recorded when wavelength range (400 - 1000) nm in order to study the absorption coefficient and energy gap. It was found that these films had allowed direct transitio

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Publication Date
Wed Feb 20 2019
Journal Name
Iraqi Journal Of Physics
Study the atomic properties of 2s shell for some atoms
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Ground state energies and other properties of 2S shell for some atoms as Be(Z=4), B(Z=5), C(Z=6) and N(Z=7) were calculated by using Hartree-Fock wave function. We found the values of potential energies in hartree unit (3.8369, 6.78565, 10.18852 and 14.41089) respectively and the other proprieties like expectation values of the position < r1m >  were in agreement with the published results. All the studied atomic properties were normalized. 

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Publication Date
Thu May 04 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
The Reduction of Resolution of Weyl Module from Characteristic-Free Resolution in Case (4,4,3)
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In this paper we study the relation between the resolution of Weyl Module F K ) 3 , 4 , 4 (
in
characteristic-free mode and in the Lascoux mode (characteristic zero), more precisely we
obtain the Lascoux resolution of F K ) 3 , 4 , 4 (
in characteristic zero as an application of the
resolution of F K ) 3 , 4 , 4 (
in characteristic-free.
Key word : Resolution, Weyl module, Lascoux mode, divided power, characteristic-free.

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Publication Date
Wed Jan 13 2021
Journal Name
Iraqi Journal Of Science
Engineering of An Innovative Oral Scientific Communication Device: Case of the Doctoral Training Context
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The use of a communication network in the closed loop control systems has many advantages such as remotely controlling equipment, low cost, easy to maintenance, efficient information transmission, etc. However, the Networked Control System (NCS) has many drawbacks, such as network-induce end-to-end time delay and packet loss, which lead to significant degradation in controller performance and may result in instability. Aiming at solving performance degradation in NCS, this paper propose to take the advantages and strength of the conventional Proportional-Integral-Derivative (PID), Fuzzy Logic (FL), and Gain Scheduling (GS) fundamentals to design a Fuzzy-PID like-Gain Scheduling (F-PID-GS) control technique, which has been proved to be ef

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Publication Date
Tue Mar 30 2021
Journal Name
Journal Of Economics And Administrative Sciences
The Effect of Organizational Creativity in Enhancing Knowledge Management Processes: survey study for a sample of academic staff members at the Technical College of management / Baghdad)
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In many organizations, employees who have high mental skills are the main source of organizational creativity. When a firm does not put creativity as a goal, cannot stand solid against the competition. Nowadays, knowledge is the path to discover the innovation and creativity aspects, This can assist the firm to stand face to face with competition in the market. The importance of this research comes from detecting and knowing the relation between creativity and knowledge to know and detect the influence of organizational creativity on backing the management of knowledge and determine the final results. The problem of research is to trace the role of organizational creativity on knowledge management processes in order to enable the

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Publication Date
Sat Jun 01 2024
Journal Name
University Of Thi-qar Journal Of Agricultural Research
A comparative histological, histometrical and hormonal study between the ovary and uterus of non-pregnant and pregnant local breed cat (Catus felius)
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Samples of the ovary and uterus of local breed cats used to investigate the histological, histometrical and hormonal features. The paraffin embedding technique was used for processing of tissue that stained by hematoxyline and eosin stain, and massons trichrom stain. Ovary of at proestrus or oestrus phases composed of outer cortex that covered by cuboidal germinal epithelium and inner medulla. Tunica albuginea composed of a thin layer of characterized by fusiform stromal cells. The cortex content groups of Oogonial cells, numerous primordial follicles, little primary, secondary and tertiary follicles in addition for 1-2 follicular cysts and mature corpus letium. In pregnant cat the thickness of ovarian cortex was significantly incre

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Publication Date
Wed Mar 18 2020
Journal Name
Baghdad Science Journal
Synthesis of Six and Seven-membered Heterocyclic Molecules Containing an Adamantyl Fragment and an X-ray Crystal Structure of (E)-N-(adamantan-1-yl)-1-(3-nitrophenyl)methanimine
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       Our work included a synthesis of three new imine derivatives—1,3-thiazinan-4-one, 1,3-oxazinan-6-one and 1,3-oxazepin-4,7-dione—which contained an adamantyl fragment. These were produced via the condensation of the Schiff`s base (E)-N-(adamantan-1-yl)-1-(3-aryl)methanimine with 3-mercaptopropanoic acid; 3-chloropropanoic acid; and maleic, citraconic anhydride, respectively. These new imines were prepared via the condensation of adamantan-1-ylamine and 3-nitro-, 3-bromobenzaldehyde in n-BuOH. We obtained a good yield of products. FTIR, 1H NMR spectroscopy and C.H.N.S analysis were used to diagnostic the products. The molecular structure of (E)-N-(adamantan-1-yl

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Publication Date
Sat Jan 01 2011
Journal Name
International Journal Of Data Analysis Techniques And Strategies
A class of efficient and modified testimators for the mean of normal distribution using complete data
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Publication Date
Sun Jan 30 2022
Journal Name
Heat Transfer
Theoretical and experimental investigation of a heat pipe heat exchanger for energy recovery of exhaust air
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Heat pipes and two‐phase thermosyphon systems are passive heat transfer systems that employ a two‐phase cycle of a working fluid within a completely sealed system. Consequently, heat exchangers based on heat pipes have low thermal resistance and high effective thermal conductivity, which can reach up to the order of (105 W/(m K)). In energy recovery systems where the two streams should be unmixed, such as airconditioning systems of biological laboratories and operating rooms in hospitals, heat pipe heat exchangers (HPHEs) are recommended. In this study, an experimental and theoretical study was carried out on the thermal performance of an air‐to‐air HPHE filled with two refrigerants as working fluids, R22 and R407c. The heat pipe he

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Publication Date
Sun Jan 01 2006
Journal Name
Ipmj-iraqi Postgraduate Medical Journal
Elucidation of a role for the aqueous extract of borage in mammary gland growth and development
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Herbal remedies are used in induction of lactation. In view of that .Borage Officinalis was employed to ensure an abundant milk supply or rectify milk insufficiency .However, this remedy has not been scientifically tested .The animals were treated with the aqueous extract of Borage Officinalis flowers at a daily concentration of 100 mg / kg body weight /ml for each rat through Oro-gastric tube for 14 days. Animals were subdivided into subgroups according to their physiological status. Mammary glands of these animals were processed for histological, histochemical and immunohistochemical studies. Parameters indicated that the aqueous extract of Borage Officinalis flowers induced lactogenesis in the mammmary glands of virgin and pregnant rats

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